# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
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data_2023111501_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2381967'
loop_
_audit_author_name
_audit_author_address
'shoulei wang'
;Fujian Normal University
China
;
_audit_update_record             
;
2024-09-05 deposited with the CCDC.	2024-10-09 downloaded from the CCDC.
;
_audit_creation_date             2024-08-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H27 Cl N4 O4, 0.524[CH2Cl2]'
_chemical_formula_sum            'C36.53 H28.05 Cl2.05 N4 O4'
_chemical_formula_weight         659.65
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6545(7)
_cell_length_b                   15.2783(9)
_cell_length_c                   18.4930(10)
_cell_angle_alpha                85.940(2)
_cell_angle_beta                 81.147(2)
_cell_angle_gamma                76.613(2)
_cell_volume                     3163.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9347
_cell_measurement_temperature    296.00
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0528 after correction.
The Ratio of minimum to maximum transmission is 0.9099.
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    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87224
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.508
_diffrn_ambient_temperature      296.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9241
_reflns_number_total             14465
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         14465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.057
_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)+(0.0690P)²+0.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1451
_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 Ternary CH refined with riding coordinates:
 C46(H46), C53(H53), C14(H14), C54(H54), C21(H21), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C48(H48), C40(H40), C34(H34), C35(H35), C32(H32), C23(H23),
 C50(H50), C51(H51), C49(H49), C25(H25), C37(H37), C39(H39), C24(H24), C62(H62),
  C58(H58), C66(H66), C70(H70), C20(H20), C67(H67), C69(H69), C16(H16),
 C68(H68), C27(H27), C60(H60), C61(H61), C26(H26), C59(H59), C1(H1), C5(H5),
 C4(H4), C3(H3), C2(H2), C19(H19), C17(H17), C18(H18)
2.c Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C72(H72A,H72B,H72C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cl1 Cl 0.87068(6) -0.02732(5) 0.58533(4) 0.0924(2) Uani 1 1 d . . . . .
Cl2 Cl -0.31811(7) 0.95645(5) 0.85396(5) 0.1074(3) Uani 1 1 d . . . . .
O8 O 0.13555(12) 0.57792(9) 0.96770(6) 0.0485(3) Uani 1 1 d . . . . .
O1 O 0.37235(12) 0.32740(9) 0.74979(7) 0.0516(3) Uani 1 1 d . . . . .
O4 O 0.29080(12) 0.18754(9) 0.51576(7) 0.0499(3) Uani 1 1 d . . . . .
O5 O 0.11136(13) 0.56250(10) 0.68889(7) 0.0565(4) Uani 1 1 d . . . . .
O2 O 0.00430(13) 0.20392(10) 0.68896(8) 0.0586(4) Uani 1 1 d . . . . .
O3 O 0.13510(13) 0.39875(10) 0.51460(8) 0.0626(4) Uani 1 1 d . . . . .
O6 O 0.14443(12) 0.33421(10) 0.92047(8) 0.0603(4) Uani 1 1 d . . . . .
N6 N 0.30548(13) 0.40084(10) 0.90090(8) 0.0422(3) Uani 1 1 d . . . . .
O7 O 0.42640(13) 0.50078(11) 0.86395(9) 0.0683(4) Uani 1 1 d . . . . .
N4 N 0.04338(13) 0.30540(10) 0.59530(8) 0.0434(3) Uani 1 1 d . . . . .
N3 N 0.41232(14) 0.28327(10) 0.46773(8) 0.0471(4) Uani 1 1 d . . . . .
N2 N 0.45488(15) 0.35376(11) 0.49177(8) 0.0494(4) Uani 1 1 d . . . . .
N7 N 0.18248(14) 0.71198(10) 0.92082(8) 0.0462(4) Uani 1 1 d . . . . .
N1 N 0.54999(14) 0.22777(11) 0.71656(8) 0.0474(4) Uani 1 1 d . . . . .
N5 N -0.03934(15) 0.68743(11) 0.71506(8) 0.0499(4) Uani 1 1 d . . . . .
N8 N 0.22112(15) 0.74778(11) 0.85110(9) 0.0518(4) Uani 1 1 d . . . . .
C47 C -0.07939(15) 0.49128(11) 0.82516(9) 0.0404(4) Uani 1 1 d . . . . .
C64 C 0.16058(15) 0.62841(12) 0.91683(9) 0.0410(4) Uani 1 1 d . . . . .
C46 C 0.02571(15) 0.51792(11) 0.84888(9) 0.0380(4) Uani 1 1 d . . . . .
H46 H 0.010239 0.521566 0.902319 0.046 Uiso 1 1 calc R U . . .
C36 C 0.50458(16) 0.15142(11) 0.62644(9) 0.0400(4) Uani 1 1 d . . . . .
C53 C 0.15096(15) 0.45631(12) 0.82936(9) 0.0392(4) Uani 1 1 d . . . . .
H53 H 0.153110 0.424175 0.784974 0.047 Uiso 1 1 calc R U . . .
C63 C 0.17176(15) 0.61203(12) 0.83518(9) 0.0394(4) Uani 1 1 d . . . . .
C13 C 0.06575(16) 0.25300(12) 0.65911(9) 0.0435(4) Uani 1 1 d . . . . .
C41 C -0.05201(16) 0.69278(12) 0.83965(9) 0.0411(4) Uani 1 1 d . . . . .
C7 C 0.34454(16) 0.24537(12) 0.52171(9) 0.0413(4) Uani 1 1 d . . . . .
C14 C 0.17628(15) 0.27046(11) 0.68269(9) 0.0392(4) Uani 1 1 d . . . . .
H14 H 0.156244 0.297595 0.730770 0.047 Uiso 1 1 calc R U . . .
C54 C 0.24160(15) 0.51603(12) 0.81520(9) 0.0411(4) Uani 1 1 d . . . . .
H54 H 0.275818 0.515318 0.763347 0.049 Uiso 1 1 calc R U . . .
C9 C 0.42255(16) 0.35888(12) 0.56120(10) 0.0440(4) Uani 1 1 d . . . . .
C31 C 0.59420(17) 0.15962(12) 0.66594(10) 0.0445(4) Uani 1 1 d . . . . .
C29 C 0.43359(16) 0.26672(12) 0.71234(9) 0.0417(4) Uani 1 1 d . . . . .
C56 C 0.19399(16) 0.38950(12) 0.88906(10) 0.0425(4) Uani 1 1 d . . . . .
C43 C 0.04453(15) 0.61158(12) 0.81695(9) 0.0388(4) Uani 1 1 d . . . . .
C28 C 0.39300(15) 0.22122(11) 0.65232(9) 0.0391(4) Uani 1 1 d . . . . .
C57 C 0.38165(16) 0.34049(13) 0.94566(10) 0.0465(4) Uani 1 1 d . . . . .
C55 C 0.33716(16) 0.47454(13) 0.86156(10) 0.0460(4) Uani 1 1 d . . . . .
C12 C 0.13057(17) 0.35332(12) 0.57068(10) 0.0458(4) Uani 1 1 d . . . . .
C21 C 0.27885(15) 0.18585(11) 0.68501(9) 0.0387(4) Uani 1 1 d . . . . .
H21 H 0.268057 0.143430 0.650651 0.046 Uiso 1 1 calc R U . . .
C52 C -0.07550(18) 0.45220(14) 0.75881(11) 0.0542(5) Uani 1 1 d . . . . .
H52 H -0.003730 0.438440 0.727549 0.065 Uiso 1 1 calc R U . . .
C22 C 0.28332(16) 0.13701(12) 0.75995(9) 0.0417(4) Uani 1 1 d . . . . .
C48 C -0.18757(17) 0.50995(14) 0.87012(10) 0.0493(4) Uani 1 1 d . . . . .
H48 H -0.192970 0.536046 0.914806 0.059 Uiso 1 1 calc R U . . .
C44 C 0.04641(17) 0.61533(13) 0.73239(9) 0.0440(4) Uani 1 1 d . . . . .
C8 C 0.34699(16) 0.29269(12) 0.59182(9) 0.0401(4) Uani 1 1 d . . . . .
C11 C 0.21798(16) 0.33719(12) 0.62554(9) 0.0412(4) Uani 1 1 d . . . . .
H11 H 0.216484 0.393576 0.648225 0.049 Uiso 1 1 calc R U . . .
C42 C -0.09589(16) 0.73596(13) 0.77733(10) 0.0457(4) Uani 1 1 d . . . . .
C65 C 0.16248(17) 0.76543(13) 0.98330(10) 0.0472(4) Uani 1 1 d . . . . .
C40 C -0.09731(18) 0.72863(14) 0.90728(11) 0.0518(5) Uani 1 1 d . . . . .
H40 H -0.071715 0.699040 0.949594 0.062 Uiso 1 1 calc R U . . .
C34 C 0.64241(19) 0.02972(13) 0.56369(11) 0.0556(5) Uani 1 1 d . . . . .
H34 H 0.660025 -0.014615 0.529176 0.067 Uiso 1 1 calc R U . . .
C35 C 0.52883(18) 0.08483(13) 0.57574(10) 0.0496(5) Uani 1 1 d . . . . .
H35 H 0.469638 0.077025 0.549953 0.060 Uiso 1 1 calc R U . . .
C32 C 0.70755(18) 0.10536(14) 0.65549(11) 0.0551(5) Uani 1 1 d . . . . .
H32 H 0.766465 0.111603 0.682151 0.066 Uiso 1 1 calc R U . . .
C23 C 0.19400(19) 0.15966(14) 0.81833(10) 0.0528(5) Uani 1 1 d . . . . .
H23 H 0.129854 0.207539 0.812658 0.063 Uiso 1 1 calc R U . . .
C15 C -0.05292(17) 0.30306(14) 0.55601(10) 0.0496(5) Uani 1 1 d . . . . .
C33 C 0.72842(18) 0.04094(14) 0.60285(12) 0.0564(5) Uani 1 1 d . . . . .
C71 C 0.21937(17) 0.69179(13) 0.80290(10) 0.0464(4) Uani 1 1 d . . . . .
C50 C -0.28271(19) 0.45262(15) 0.78408(13) 0.0629(6) Uani 1 1 d . . . . .
H50 H -0.350538 0.439991 0.770419 0.075 Uiso 1 1 calc R U . . .
C51 C -0.17619(19) 0.43351(16) 0.73858(13) 0.0636(6) Uani 1 1 d . . . . .
H51 H -0.171776 0.407814 0.693845 0.076 Uiso 1 1 calc R U . . .
C49 C -0.28824(18) 0.49045(16) 0.84977(12) 0.0597(5) Uani 1 1 d . . . . .
H49 H -0.360122 0.503177 0.881011 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2903(2) 0.04184(17) 0.89483(12) 0.0673(6) Uani 1 1 d . . . . .
H25 H 0.292929 0.010076 0.939567 0.081 Uiso 1 1 calc R U . . .
C37 C -0.17959(19) 0.81595(14) 0.78008(13) 0.0594(5) Uani 1 1 d . . . . .
H37 H -0.208305 0.844325 0.738200 0.071 Uiso 1 1 calc R U . . .
C39 C -0.18167(19) 0.80951(15) 0.91127(13) 0.0629(6) Uani 1 1 d . . . . .
H39 H -0.212939 0.834865 0.956351 0.075 Uiso 1 1 calc R U . . .
C24 C 0.1978(2) 0.11262(16) 0.88521(11) 0.0628(6) Uani 1 1 d . . . . .
H24 H 0.136819 0.129522 0.923734 0.075 Uiso 1 1 calc R U . . .
C38 C -0.21865(19) 0.85183(14) 0.84801(14) 0.0630(6) Uani 1 1 d . . . . .
C62 C 0.43548(19) 0.37461(17) 0.99552(11) 0.0617(6) Uani 1 1 d . . . . .
H62 H 0.420999 0.436385 1.001182 0.074 Uiso 1 1 calc R U . . .
C58 C 0.4031(2) 0.24903(15) 0.93693(12) 0.0606(5) Uani 1 1 d . . . . .
H58 H 0.367282 0.226329 0.903085 0.073 Uiso 1 1 calc R U . . .
C10 C 0.4540(2) 0.42895(15) 0.60195(12) 0.0617(6) Uani 1 1 d . . . . .
H10A H 0.513828 0.400760 0.631807 0.093 Uiso 1 1 calc R U . . .
H10B H 0.384325 0.459844 0.632533 0.093 Uiso 1 1 calc R U . . .
H10C H 0.484213 0.471275 0.567713 0.093 Uiso 1 1 calc R U . . .
C66 C 0.1601(2) 0.72596(15) 1.05300(11) 0.0602(5) Uani 1 1 d . . . . .
H66 H 0.171717 0.663761 1.059453 0.072 Uiso 1 1 calc R U . . .
C70 C 0.1442(2) 0.85820(14) 0.97349(12) 0.0608(5) Uani 1 1 d . . . . .
H70 H 0.144164 0.885177 0.926804 0.073 Uiso 1 1 calc R U . . .
C20 C -0.0695(2) 0.22191(18) 0.53785(12) 0.0674(6) Uani 1 1 d . . . . .
H20 H -0.018897 0.168427 0.550707 0.081 Uiso 1 1 calc R U . . .
C30 C 0.6184(2) 0.24818(18) 0.77012(13) 0.0722(7) Uani 1 1 d . . . . .
H30A H 0.642058 0.195528 0.800590 0.108 Uiso 1 1 calc R U . . .
H30B H 0.570332 0.295902 0.799896 0.108 Uiso 1 1 calc R U . . .
H30C H 0.688025 0.266586 0.745205 0.108 Uiso 1 1 calc R U . . .
C67 C 0.1403(2) 0.77934(17) 1.11320(12) 0.0696(6) Uani 1 1 d . . . . .
H67 H 0.137642 0.752824 1.160093 0.084 Uiso 1 1 calc R U . . .
C69 C 0.1259(2) 0.91018(17) 1.03479(14) 0.0748(7) Uani 1 1 d . . . . .
H69 H 0.114301 0.972406 1.028761 0.090 Uiso 1 1 calc R U . . .
C16 C -0.1253(2) 0.38264(18) 0.53588(12) 0.0701(7) Uani 1 1 d . . . . .
H16 H -0.112621 0.437516 0.547609 0.084 Uiso 1 1 calc R U . . .
C68 C 0.1245(2) 0.87117(18) 1.10407(14) 0.0737(7) Uani 1 1 d . . . . .
H68 H 0.113027 0.906683 1.144525 0.088 Uiso 1 1 calc R U . . .
C27 C 0.3756(2) 0.06500(16) 0.77137(14) 0.0739(7) Uani 1 1 d . . . . .
H27 H 0.437223 0.047402 0.733316 0.089 Uiso 1 1 calc R U . . .
C72 C 0.2608(2) 0.70911(17) 0.72390(11) 0.0671(6) Uani 1 1 d . . . . .
H72A H 0.315553 0.656254 0.704372 0.101 Uiso 1 1 calc R U . . .
H72B H 0.299923 0.758477 0.718931 0.101 Uiso 1 1 calc R U . . .
H72C H 0.193603 0.723762 0.697561 0.101 Uiso 1 1 calc R U . . .
C60 C 0.5322(2) 0.2248(2) 1.02909(14) 0.0797(8) Uani 1 1 d . . . . .
H60 H 0.582540 0.185625 1.057449 0.096 Uiso 1 1 calc R U . . .
C61 C 0.5112(2) 0.3157(2) 1.03693(13) 0.0786(7) Uani 1 1 d . . . . .
H61 H 0.548135 0.338106 1.070363 0.094 Uiso 1 1 calc R U . . .
C45 C -0.0702(2) 0.70821(19) 0.64172(11) 0.0786(7) Uani 1 1 d . . . . .
H45A H -0.049707 0.763903 0.623640 0.118 Uiso 1 1 calc R U . . .
H45B H -0.154169 0.713706 0.642939 0.118 Uiso 1 1 calc R U . . .
H45C H -0.026993 0.660788 0.610056 0.118 Uiso 1 1 calc R U . . .
C26 C 0.3786(2) 0.01852(18) 0.83796(15) 0.0829(8) Uani 1 1 d . . . . .
H26 H 0.442180 -0.029657 0.844025 0.099 Uiso 1 1 calc R U . . .
C59 C 0.4787(2) 0.19135(17) 0.97912(14) 0.0755(7) Uani 1 1 d . . . . .
H59 H 0.493382 0.129521 0.973678 0.091 Uiso 1 1 calc R U . . .
C1 C 0.41231(19) 0.34168(8) 0.34222(8) 0.0889(9) Uani 1 1 d G . . . .
H1 H 0.396107 0.400063 0.358543 0.107 Uiso 1 1 calc R U . . .
C6 C 0.42612(15) 0.26891(9) 0.39214(5) 0.0491(4) Uani 1 1 d G . . . .
C5 C 0.45034(18) 0.18166(8) 0.36775(7) 0.0806(8) Uani 1 1 d G . . . .
H5 H 0.459574 0.132966 0.401150 0.097 Uiso 1 1 calc R U . . .
C4 C 0.4608(2) 0.16718(10) 0.29342(8) 0.0976(10) Uani 1 1 d G . . . .
H4 H 0.476955 0.108799 0.277100 0.117 Uiso 1 1 calc R U . . .
C3 C 0.4469(2) 0.23995(13) 0.24350(5) 0.0902(9) Uani 1 1 d G . . . .
H3 H 0.453911 0.230262 0.193770 0.108 Uiso 1 1 calc R U . . .
C2 C 0.4227(2) 0.32720(11) 0.26789(7) 0.1117(12) Uani 1 1 d G . . . .
H2 H 0.413487 0.375895 0.234490 0.134 Uiso 1 1 calc R U . . .
C19 C -0.1625(3) 0.2208(3) 0.50019(14) 0.0961(10) Uani 1 1 d . . . . .
H19 H -0.175519 0.166158 0.488085 0.115 Uiso 1 1 calc R U . . .
C17 C -0.2168(3) 0.3796(3) 0.49812(16) 0.1016(11) Uani 1 1 d . . . . .
H17 H -0.266502 0.433051 0.484353 0.122 Uiso 1 1 calc R U . . .
C18 C -0.2360(3) 0.3000(4) 0.48052(16) 0.1144(14) Uani 1 1 d . . . . .
H18 H -0.298794 0.299148 0.455212 0.137 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C33 1.739(2) . ?
Cl2 C38 1.743(2) . ?
O8 C64 1.217(2) . ?
O1 C29 1.217(2) . ?
O4 C7 1.215(2) . ?
O5 C44 1.222(2) . ?
O2 C13 1.204(2) . ?
O3 C12 1.207(2) . ?
O6 C56 1.199(2) . ?
N6 C56 1.401(2) . ?
N6 C57 1.436(2) . ?
N6 C55 1.388(2) . ?
O7 C55 1.206(2) . ?
N4 C13 1.402(2) . ?
N4 C12 1.390(2) . ?
N4 C15 1.436(2) . ?
N3 N2 1.409(2) . ?
N3 C7 1.358(2) . ?
N3 C6 1.4091(17) . ?
N2 C9 1.284(2) . ?
N7 N8 1.414(2) . ?
N7 C64 1.368(2) . ?
N7 C65 1.421(2) . ?
N1 C31 1.403(2) . ?
N1 C29 1.361(2) . ?
N1 C30 1.455(2) . ?
N5 C44 1.361(2) . ?
N5 C42 1.404(2) . ?
N5 C45 1.451(2) . ?
N8 C71 1.284(2) . ?
C47 C46 1.510(2) . ?
C47 C52 1.392(3) . ?
C47 C48 1.381(3) . ?
C64 C63 1.529(2) . ?
C46 H46 0.9800 . ?
C46 C53 1.548(2) . ?
C46 C43 1.559(2) . ?
C36 C31 1.396(2) . ?
C36 C28 1.515(2) . ?
C36 C35 1.384(2) . ?
C53 H53 0.9800 . ?
C53 C54 1.531(3) . ?
C53 C56 1.512(2) . ?
C63 C54 1.543(2) . ?
C63 C43 1.572(2) . ?
C63 C71 1.502(3) . ?
C13 C14 1.506(3) . ?
C41 C43 1.504(2) . ?
C41 C42 1.394(2) . ?
C41 C40 1.379(3) . ?
C7 C8 1.536(2) . ?
C14 H14 0.9800 . ?
C14 C21 1.547(2) . ?
C14 C11 1.520(2) . ?
C54 H54 0.9800 . ?
C54 C55 1.506(2) . ?
C9 C8 1.515(3) . ?
C9 C10 1.493(3) . ?
C31 C32 1.381(3) . ?
C29 C28 1.537(2) . ?
C43 C44 1.558(2) . ?
C28 C21 1.570(2) . ?
C28 C8 1.572(2) . ?
C57 C62 1.383(3) . ?
C57 C58 1.378(3) . ?
C12 C11 1.515(3) . ?
C21 H21 0.9800 . ?
C21 C22 1.529(2) . ?
C52 H52 0.9300 . ?
C52 C51 1.380(3) . ?
C22 C23 1.382(3) . ?
C22 C27 1.379(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.386(3) . ?
C8 C11 1.552(2) . ?
C11 H11 0.9800 . ?
C42 C37 1.374(3) . ?
C65 C66 1.383(3) . ?
C65 C70 1.387(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.388(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(3) . ?
C34 C33 1.371(3) . ?
C35 H35 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(3) . ?
C15 C20 1.370(3) . ?
C15 C16 1.373(3) . ?
C71 C72 1.492(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.371(3) . ?
C50 C49 1.368(3) . ?
C51 H51 0.9300 . ?
C49 H49 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.362(3) . ?
C25 C26 1.357(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.375(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.375(3) . ?
C24 H24 0.9300 . ?
C62 H62 0.9300 . ?
C62 C61 1.385(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.384(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C66 H66 0.9300 . ?
C66 C67 1.386(3) . ?
C70 H70 0.9300 . ?
C70 C69 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.379(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C67 H67 0.9300 . ?
C67 C68 1.374(4) . ?
C69 H69 0.9300 . ?
C69 C68 1.374(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(4) . ?
C68 H68 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.378(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C61 1.367(4) . ?
C60 C59 1.377(4) . ?
C61 H61 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C26 H26 0.9300 . ?
C59 H59 0.9300 . ?
C1 H1 0.9300 . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.373(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.356(5) . ?
C18 H18 0.9300 . ?

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
C56 N6 C57 123.97(16) . . ?
C55 N6 C56 112.51(14) . . ?
C55 N6 C57 123.45(15) . . ?
C13 N4 C15 123.47(16) . . ?
C12 N4 C13 112.63(15) . . ?
C12 N4 C15 123.65(15) . . ?
C7 N3 N2 113.24(14) . . ?
C7 N3 C6 126.59(15) . . ?
C6 N3 N2 119.31(14) . . ?
C9 N2 N3 107.90(15) . . ?
N8 N7 C65 119.71(15) . . ?
C64 N7 N8 112.00(14) . . ?
C64 N7 C65 128.10(16) . . ?
C31 N1 C30 123.50(17) . . ?
C29 N1 C31 111.25(15) . . ?
C29 N1 C30 125.08(17) . . ?
C44 N5 C42 111.32(14) . . ?
C44 N5 C45 123.55(17) . . ?
C42 N5 C45 125.09(17) . . ?
C71 N8 N7 108.17(15) . . ?
C52 C47 C46 123.91(16) . . ?
C48 C47 C46 118.57(16) . . ?
C48 C47 C52 117.46(17) . . ?
O8 C64 N7 127.22(16) . . ?
O8 C64 C63 126.97(16) . . ?
N7 C64 C63 105.80(15) . . ?
C47 C46 H46 107.2 . . ?
C47 C46 C53 118.29(14) . . ?
C47 C46 C43 113.79(13) . . ?
C53 C46 H46 107.2 . . ?
C53 C46 C43 102.43(13) . . ?
C43 C46 H46 107.2 . . ?
C31 C36 C28 108.32(15) . . ?
C35 C36 C31 118.95(17) . . ?
C35 C36 C28 132.70(16) . . ?
C46 C53 H53 109.5 . . ?
C54 C53 C46 108.00(14) . . ?
C54 C53 H53 109.5 . . ?
C56 C53 C46 115.63(14) . . ?
C56 C53 H53 109.5 . . ?
C56 C53 C54 104.63(14) . . ?
C64 C63 C54 112.59(14) . . ?
C64 C63 C43 108.12(13) . . ?
C54 C63 C43 101.72(13) . . ?
C71 C63 C64 100.36(14) . . ?
C71 C63 C54 119.74(15) . . ?
C71 C63 C43 114.26(14) . . ?
O2 C13 N4 124.30(17) . . ?
O2 C13 C14 127.40(16) . . ?
N4 C13 C14 108.30(15) . . ?
C42 C41 C43 108.82(15) . . ?
C40 C41 C43 131.67(16) . . ?
C40 C41 C42 119.50(17) . . ?
O4 C7 N3 127.38(16) . . ?
O4 C7 C8 126.97(16) . . ?
N3 C7 C8 105.63(15) . . ?
C13 C14 H14 109.7 . . ?
C13 C14 C21 114.10(14) . . ?
C13 C14 C11 105.34(13) . . ?
C21 C14 H14 109.7 . . ?
C11 C14 H14 109.7 . . ?
C11 C14 C21 108.26(14) . . ?
C53 C54 C63 106.17(14) . . ?
C53 C54 H54 109.9 . . ?
C63 C54 H54 109.9 . . ?
C55 C54 C53 105.49(14) . . ?
C55 C54 C63 115.30(15) . . ?
C55 C54 H54 109.9 . . ?
N2 C9 C8 112.87(16) . . ?
N2 C9 C10 119.94(17) . . ?
C10 C9 C8 127.08(16) . . ?
C36 C31 N1 109.94(16) . . ?
C32 C31 N1 127.20(17) . . ?
C32 C31 C36 122.85(18) . . ?
O1 C29 N1 125.61(17) . . ?
O1 C29 C28 125.93(17) . . ?
N1 C29 C28 108.46(15) . . ?
O6 C56 N6 124.69(17) . . ?
O6 C56 C53 126.99(17) . . ?
N6 C56 C53 108.29(15) . . ?
C46 C43 C63 102.69(13) . . ?
C41 C43 C46 117.36(14) . . ?
C41 C43 C63 115.74(14) . . ?
C41 C43 C44 101.87(14) . . ?
C44 C43 C46 109.35(14) . . ?
C44 C43 C63 109.81(14) . . ?
C36 C28 C29 102.02(14) . . ?
C36 C28 C21 117.15(14) . . ?
C36 C28 C8 114.87(14) . . ?
C29 C28 C21 109.44(13) . . ?
C29 C28 C8 110.48(14) . . ?
C21 C28 C8 102.96(13) . . ?
C62 C57 N6 119.86(18) . . ?
C58 C57 N6 119.51(17) . . ?
C58 C57 C62 120.60(19) . . ?
N6 C55 C54 108.55(15) . . ?
O7 C55 N6 125.73(17) . . ?
O7 C55 C54 125.72(18) . . ?
O3 C12 N4 125.08(18) . . ?
O3 C12 C11 126.78(18) . . ?
N4 C12 C11 108.13(15) . . ?
C14 C21 C28 103.61(13) . . ?
C14 C21 H21 107.5 . . ?
C28 C21 H21 107.5 . . ?
C22 C21 C14 114.75(14) . . ?
C22 C21 C28 115.43(14) . . ?
C22 C21 H21 107.5 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.19(19) . . ?
C51 C52 H52 119.4 . . ?
C23 C22 C21 122.37(16) . . ?
C27 C22 C21 120.90(17) . . ?
C27 C22 C23 116.68(17) . . ?
C47 C48 H48 119.4 . . ?
C47 C48 C49 121.11(18) . . ?
C49 C48 H48 119.4 . . ?
O5 C44 N5 125.50(16) . . ?
O5 C44 C43 126.62(16) . . ?
N5 C44 C43 107.87(15) . . ?
C7 C8 C28 110.05(14) . . ?
C7 C8 C11 109.79(14) . . ?
C9 C8 C7 100.23(14) . . ?
C9 C8 C28 118.42(15) . . ?
C9 C8 C11 114.35(14) . . ?
C11 C8 C28 103.94(13) . . ?
C14 C11 C8 106.99(13) . . ?
C14 C11 H11 110.4 . . ?
C12 C11 C14 105.46(14) . . ?
C12 C11 C8 113.02(14) . . ?
C12 C11 H11 110.4 . . ?
C8 C11 H11 110.4 . . ?
C41 C42 N5 110.02(16) . . ?
C37 C42 N5 127.62(17) . . ?
C37 C42 C41 122.33(18) . . ?
C66 C65 N7 120.75(17) . . ?
C66 C65 C70 120.26(18) . . ?
C70 C65 N7 118.99(17) . . ?
C41 C40 H40 120.5 . . ?
C41 C40 C39 119.03(19) . . ?
C39 C40 H40 120.5 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.77(19) . . ?
C36 C35 C34 119.41(18) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C31 C32 H32 122.0 . . ?
C31 C32 C33 116.09(19) . . ?
C33 C32 H32 122.0 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.49(19) . . ?
C24 C23 H23 119.3 . . ?
C20 C15 N4 119.66(18) . . ?
C20 C15 C16 121.1(2) . . ?
C16 C15 N4 119.2(2) . . ?
C34 C33 Cl1 118.84(16) . . ?
C34 C33 C32 122.91(18) . . ?
C32 C33 Cl1 118.25(17) . . ?
N8 C71 C63 112.95(15) . . ?
N8 C71 C72 120.75(18) . . ?
C72 C71 C63 126.30(17) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.3(2) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 C52 120.4(2) . . ?
C50 C51 H51 119.8 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.5(2) . . ?
C50 C49 H49 119.7 . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C26 C25 C24 118.8(2) . . ?
C42 C37 H37 121.7 . . ?
C42 C37 C38 116.51(19) . . ?
C38 C37 H37 121.7 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.5(2) . . ?
C38 C39 H39 120.3 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C37 C38 Cl2 118.43(18) . . ?
C39 C38 Cl2 118.54(18) . . ?
C39 C38 C37 123.02(19) . . ?
C57 C62 H62 120.4 . . ?
C57 C62 C61 119.2(2) . . ?
C61 C62 H62 120.4 . . ?
C57 C58 H58 120.4 . . ?
C57 C58 C59 119.2(2) . . ?
C59 C58 H58 120.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.8(2) . . ?
C67 C66 H66 120.1 . . ?
C65 C70 H70 120.6 . . ?
C65 C70 C69 118.8(2) . . ?
C69 C70 H70 120.6 . . ?
C15 C20 H20 120.5 . . ?
C15 C20 C19 119.0(3) . . ?
C19 C20 H20 120.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.4(2) . . ?
C68 C67 H67 119.8 . . ?
C70 C69 H69 119.4 . . ?
C68 C69 C70 121.1(2) . . ?
C68 C69 H69 119.4 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.7 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.5(2) . . ?
C69 C68 H68 120.2 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.4(2) . . ?
C26 C27 H27 119.3 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C61 C60 H60 120.1 . . ?
C61 C60 C59 119.9(2) . . ?
C59 C60 H60 120.1 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 C62 120.6(2) . . ?
C60 C61 H61 119.7 . . ?
N5 C45 H45A 109.5 . . ?
N5 C45 H45B 109.5 . . ?
N5 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C25 C26 C27 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C58 C59 H59 119.7 . . ?
C60 C59 C58 120.5(2) . . ?
C60 C59 H59 119.7 . . ?
C6 C1 H1 120.0 . . ?
C6 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C6 N3 120.24(11) . . ?
C1 C6 C5 120.0 . . ?
C5 C6 N3 119.74(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?

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
O8 C64 C63 C54 -44.3(2) . . . . ?
O8 C64 C63 C43 67.2(2) . . . . ?
O8 C64 C63 C71 -172.82(18) . . . . ?
O1 C29 C28 C36 -179.15(17) . . . . ?
O1 C29 C28 C21 -54.4(2) . . . . ?
O1 C29 C28 C8 58.3(2) . . . . ?
O4 C7 C8 C9 -176.99(18) . . . . ?
O4 C7 C8 C28 57.5(2) . . . . ?
O4 C7 C8 C11 -56.3(2) . . . . ?
O2 C13 C14 C21 61.2(2) . . . . ?
O2 C13 C14 C11 179.84(18) . . . . ?
O3 C12 C11 C14 -176.08(18) . . . . ?
O3 C12 C11 C8 -59.5(2) . . . . ?
N6 C57 C62 C61 -178.3(2) . . . . ?
N6 C57 C58 C59 178.6(2) . . . . ?
N4 C13 C14 C21 -119.57(16) . . . . ?
N4 C13 C14 C11 -0.98(18) . . . . ?
N4 C12 C11 C14 3.09(18) . . . . ?
N4 C12 C11 C8 119.64(16) . . . . ?
N4 C15 C20 C19 179.9(2) . . . . ?
N4 C15 C16 C17 179.8(2) . . . . ?
N3 N2 C9 C8 -2.8(2) . . . . ?
N3 N2 C9 C10 -179.23(17) . . . . ?
N3 C7 C8 C9 1.50(17) . . . . ?
N3 C7 C8 C28 -123.99(15) . . . . ?
N3 C7 C8 C11 122.19(16) . . . . ?
N3 C6 C5 C4 178.21(16) . . . . ?
N2 N3 C7 O4 175.17(18) . . . . ?
N2 N3 C7 C8 -3.3(2) . . . . ?
N2 N3 C6 C1 -38.1(2) . . . . ?
N2 N3 C6 C5 143.65(15) . . . . ?
N2 C9 C8 C7 0.8(2) . . . . ?
N2 C9 C8 C28 120.43(17) . . . . ?
N2 C9 C8 C11 -116.50(18) . . . . ?
N7 N8 C71 C63 3.2(2) . . . . ?
N7 N8 C71 C72 -177.30(18) . . . . ?
N7 C64 C63 C54 136.66(15) . . . . ?
N7 C64 C63 C43 -111.77(16) . . . . ?
N7 C64 C63 C71 8.18(18) . . . . ?
N7 C65 C66 C67 -179.9(2) . . . . ?
N7 C65 C70 C69 -179.3(2) . . . . ?
N1 C31 C32 C33 178.40(18) . . . . ?
N1 C29 C28 C36 0.95(18) . . . . ?
N1 C29 C28 C21 125.69(15) . . . . ?
N1 C29 C28 C8 -121.63(16) . . . . ?
N5 C42 C37 C38 -177.7(2) . . . . ?
N8 N7 C64 O8 173.75(17) . . . . ?
N8 N7 C64 C63 -7.26(19) . . . . ?
N8 N7 C65 C66 -160.41(19) . . . . ?
N8 N7 C65 C70 20.2(3) . . . . ?
C47 C46 C53 C54 146.41(15) . . . . ?
C47 C46 C53 C56 -96.81(18) . . . . ?
C47 C46 C43 C63 -167.90(13) . . . . ?
C47 C46 C43 C41 63.95(19) . . . . ?
C47 C46 C43 C44 -51.34(19) . . . . ?
C47 C52 C51 C50 -0.5(4) . . . . ?
C47 C48 C49 C50 -0.4(3) . . . . ?
C64 N7 N8 C71 2.8(2) . . . . ?
C64 N7 C65 C66 25.0(3) . . . . ?
C64 N7 C65 C70 -154.4(2) . . . . ?
C64 C63 C54 C53 85.09(17) . . . . ?
C64 C63 C54 C55 -31.3(2) . . . . ?
C64 C63 C43 C46 -75.59(16) . . . . ?
C64 C63 C43 C41 53.58(19) . . . . ?
C64 C63 C43 C44 168.18(14) . . . . ?
C64 C63 C71 N8 -7.1(2) . . . . ?
C64 C63 C71 C72 173.4(2) . . . . ?
C46 C47 C52 C51 -176.68(19) . . . . ?
C46 C47 C48 C49 177.30(18) . . . . ?
C46 C53 C54 C63 6.47(17) . . . . ?
C46 C53 C54 C55 129.29(14) . . . . ?
C46 C53 C56 O6 55.6(3) . . . . ?
C46 C53 C56 N6 -126.07(15) . . . . ?
C46 C43 C44 O5 -55.2(2) . . . . ?
C46 C43 C44 N5 123.67(16) . . . . ?
C36 C31 C32 C33 -0.1(3) . . . . ?
C36 C28 C21 C14 -162.85(14) . . . . ?
C36 C28 C21 C22 70.84(19) . . . . ?
C36 C28 C8 C7 47.3(2) . . . . ?
C36 C28 C8 C9 -67.0(2) . . . . ?
C36 C28 C8 C11 164.83(14) . . . . ?
C53 C46 C43 C63 -39.03(15) . . . . ?
C53 C46 C43 C41 -167.18(14) . . . . ?
C53 C46 C43 C44 77.53(16) . . . . ?
C53 C54 C55 N6 -1.99(18) . . . . ?
C53 C54 C55 O7 177.81(19) . . . . ?
C63 C54 C55 N6 114.80(17) . . . . ?
C63 C54 C55 O7 -65.4(2) . . . . ?
C63 C43 C44 O5 56.8(2) . . . . ?
C63 C43 C44 N5 -124.37(16) . . . . ?
C13 N4 C12 O3 175.25(18) . . . . ?
C13 N4 C12 C11 -3.9(2) . . . . ?
C13 N4 C15 C20 -49.8(3) . . . . ?
C13 N4 C15 C16 131.6(2) . . . . ?
C13 C14 C21 C28 139.04(14) . . . . ?
C13 C14 C21 C22 -94.22(17) . . . . ?
C13 C14 C11 C12 -1.25(17) . . . . ?
C13 C14 C11 C8 -121.83(15) . . . . ?
C41 C43 C44 O5 179.99(19) . . . . ?
C41 C43 C44 N5 -1.19(19) . . . . ?
C41 C42 C37 C38 -0.1(3) . . . . ?
C41 C40 C39 C38 0.3(3) . . . . ?
C7 N3 N2 C9 4.0(2) . . . . ?
C7 N3 C6 C1 130.48(18) . . . . ?
C7 N3 C6 C5 -47.7(2) . . . . ?
C7 C8 C11 C14 94.60(16) . . . . ?
C7 C8 C11 C12 -21.0(2) . . . . ?
C14 C21 C22 C23 8.1(2) . . . . ?
C14 C21 C22 C27 -174.65(19) . . . . ?
C54 C53 C56 O6 174.26(18) . . . . ?
C54 C53 C56 N6 -7.41(18) . . . . ?
C54 C63 C43 C46 43.15(15) . . . . ?
C54 C63 C43 C41 172.31(14) . . . . ?
C54 C63 C43 C44 -73.09(16) . . . . ?
C54 C63 C71 N8 -130.76(17) . . . . ?
C54 C63 C71 C72 49.8(3) . . . . ?
C9 C8 C11 C14 -153.68(14) . . . . ?
C9 C8 C11 C12 90.68(18) . . . . ?
C31 N1 C29 O1 179.79(17) . . . . ?
C31 N1 C29 C28 -0.3(2) . . . . ?
C31 C36 C28 C29 -1.26(18) . . . . ?
C31 C36 C28 C21 -120.70(16) . . . . ?
C31 C36 C28 C8 118.27(16) . . . . ?
C31 C36 C35 C34 -2.0(3) . . . . ?
C31 C32 C33 Cl1 178.20(15) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C29 N1 C31 C36 -0.5(2) . . . . ?
C29 N1 C31 C32 -179.18(19) . . . . ?
C29 C28 C21 C14 81.74(16) . . . . ?
C29 C28 C21 C22 -44.56(19) . . . . ?
C29 C28 C8 C7 162.03(14) . . . . ?
C29 C28 C8 C9 47.7(2) . . . . ?
C29 C28 C8 C11 -80.46(16) . . . . ?
C56 N6 C57 C62 -134.39(19) . . . . ?
C56 N6 C57 C58 47.5(3) . . . . ?
C56 N6 C55 O7 177.32(19) . . . . ?
C56 N6 C55 C54 -2.9(2) . . . . ?
C56 C53 C54 C63 -117.24(14) . . . . ?
C56 C53 C54 C55 5.59(17) . . . . ?
C43 C46 C53 C54 20.41(16) . . . . ?
C43 C46 C53 C56 137.18(15) . . . . ?
C43 C63 C54 C53 -30.41(16) . . . . ?
C43 C63 C54 C55 -146.81(15) . . . . ?
C43 C63 C71 N8 108.31(18) . . . . ?
C43 C63 C71 C72 -71.2(2) . . . . ?
C43 C41 C42 N5 2.5(2) . . . . ?
C43 C41 C42 C37 -175.51(18) . . . . ?
C43 C41 C40 C39 175.1(2) . . . . ?
C28 C36 C31 N1 1.2(2) . . . . ?
C28 C36 C31 C32 179.88(17) . . . . ?
C28 C36 C35 C34 -179.83(18) . . . . ?
C28 C21 C22 C23 128.52(18) . . . . ?
C28 C21 C22 C27 -54.2(2) . . . . ?
C28 C8 C11 C14 -23.09(17) . . . . ?
C28 C8 C11 C12 -138.74(15) . . . . ?
C57 N6 C56 O6 8.1(3) . . . . ?
C57 N6 C56 C53 -170.31(15) . . . . ?
C57 N6 C55 O7 -5.7(3) . . . . ?
C57 N6 C55 C54 174.08(15) . . . . ?
C57 C62 C61 C60 -0.4(4) . . . . ?
C57 C58 C59 C60 -0.2(4) . . . . ?
C55 N6 C56 O6 -174.99(18) . . . . ?
C55 N6 C56 C53 6.64(19) . . . . ?
C55 N6 C57 C62 49.0(3) . . . . ?
C55 N6 C57 C58 -129.1(2) . . . . ?
C12 N4 C13 O2 -177.65(18) . . . . ?
C12 N4 C13 C14 3.1(2) . . . . ?
C12 N4 C15 C20 124.0(2) . . . . ?
C12 N4 C15 C16 -54.6(3) . . . . ?
C21 C14 C11 C12 121.19(15) . . . . ?
C21 C14 C11 C8 0.60(18) . . . . ?
C21 C28 C8 C7 -81.20(16) . . . . ?
C21 C28 C8 C9 164.44(14) . . . . ?
C21 C28 C8 C11 36.31(16) . . . . ?
C21 C22 C23 C24 177.88(19) . . . . ?
C21 C22 C27 C26 -177.8(2) . . . . ?
C52 C47 C46 C53 -37.6(2) . . . . ?
C52 C47 C46 C43 82.7(2) . . . . ?
C52 C47 C48 C49 0.0(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C22 C27 C26 C25 0.2(4) . . . . ?
C48 C47 C46 C53 145.31(17) . . . . ?
C48 C47 C46 C43 -94.39(19) . . . . ?
C48 C47 C52 C51 0.5(3) . . . . ?
C44 N5 C42 C41 -3.4(2) . . . . ?
C44 N5 C42 C37 174.5(2) . . . . ?
C8 C28 C21 C14 -35.76(15) . . . . ?
C8 C28 C21 C22 -162.07(14) . . . . ?
C11 C14 C21 C28 22.12(17) . . . . ?
C11 C14 C21 C22 148.86(14) . . . . ?
C42 N5 C44 O5 -178.36(19) . . . . ?
C42 N5 C44 C43 2.8(2) . . . . ?
C42 C41 C43 C46 -120.15(16) . . . . ?
C42 C41 C43 C63 118.25(16) . . . . ?
C42 C41 C43 C44 -0.81(19) . . . . ?
C42 C41 C40 C39 -3.1(3) . . . . ?
C42 C37 C38 Cl2 176.25(16) . . . . ?
C42 C37 C38 C39 -2.9(3) . . . . ?
C65 N7 N8 C71 -172.54(17) . . . . ?
C65 N7 C64 O8 -11.4(3) . . . . ?
C65 N7 C64 C63 167.63(17) . . . . ?
C65 C66 C67 C68 -0.8(4) . . . . ?
C65 C70 C69 C68 -0.6(4) . . . . ?
C40 C41 C43 C46 61.5(3) . . . . ?
C40 C41 C43 C63 -60.1(3) . . . . ?
C40 C41 C43 C44 -179.2(2) . . . . ?
C40 C41 C42 N5 -178.90(17) . . . . ?
C40 C41 C42 C37 3.1(3) . . . . ?
C40 C39 C38 Cl2 -176.33(17) . . . . ?
C40 C39 C38 C37 2.8(4) . . . . ?
C35 C36 C31 N1 -177.15(16) . . . . ?
C35 C36 C31 C32 1.6(3) . . . . ?
C35 C36 C28 C29 176.73(19) . . . . ?
C35 C36 C28 C21 57.3(3) . . . . ?
C35 C36 C28 C8 -63.7(3) . . . . ?
C35 C34 C33 Cl1 -178.65(16) . . . . ?
C35 C34 C33 C32 0.5(3) . . . . ?
C23 C22 C27 C26 -0.4(4) . . . . ?
C15 N4 C13 O2 -3.2(3) . . . . ?
C15 N4 C13 C14 177.59(16) . . . . ?
C15 N4 C12 O3 0.8(3) . . . . ?
C15 N4 C12 C11 -178.40(16) . . . . ?
C15 C20 C19 C18 0.9(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C33 C34 C35 C36 1.0(3) . . . . ?
C71 C63 C54 C53 -157.40(15) . . . . ?
C71 C63 C54 C55 86.2(2) . . . . ?
C71 C63 C43 C46 173.62(14) . . . . ?
C71 C63 C43 C41 -57.22(19) . . . . ?
C71 C63 C43 C44 57.39(19) . . . . ?
C51 C50 C49 C48 0.4(3) . . . . ?
C49 C50 C51 C52 0.0(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C62 C57 C58 C59 0.5(3) . . . . ?
C58 C57 C62 C61 -0.2(3) . . . . ?
C10 C9 C8 C7 176.97(19) . . . . ?
C10 C9 C8 C28 -63.4(3) . . . . ?
C10 C9 C8 C11 59.6(2) . . . . ?
C66 C65 C70 C69 1.3(3) . . . . ?
C66 C67 C68 C69 1.4(4) . . . . ?
C70 C65 C66 C67 -0.5(3) . . . . ?
C70 C69 C68 C67 -0.7(4) . . . . ?
C20 C15 C16 C17 1.2(3) . . . . ?
C20 C19 C18 C17 0.1(4) . . . . ?
C30 N1 C31 C36 174.92(19) . . . . ?
C30 N1 C31 C32 -3.7(3) . . . . ?
C30 N1 C29 O1 4.4(3) . . . . ?
C30 N1 C29 C28 -175.69(19) . . . . ?
C16 C15 C20 C19 -1.5(3) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C27 C22 C23 C24 0.5(3) . . . . ?
C61 C60 C59 C58 -0.3(4) . . . . ?
C45 N5 C44 O5 3.9(3) . . . . ?
C45 N5 C44 C43 -174.9(2) . . . . ?
C45 N5 C42 C41 174.3(2) . . . . ?
C45 N5 C42 C37 -7.8(3) . . . . ?
C26 C25 C24 C23 0.2(4) . . . . ?
C59 C60 C61 C62 0.7(4) . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 N3 N2 C9 174.06(16) . . . . ?
C6 N3 C7 O4 6.0(3) . . . . ?
C6 N3 C7 C8 -172.53(16) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C4 C3 C2 C1 0.0 . . . . ?
C2 C1 C6 N3 -178.20(16) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 88 electrons were 
found in a volume of 264Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.048[CH2Cl2] per formula unit 
which account for 88 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.134 0.047 0.304 132.0 44.3 '1.048 DCM'
2 0.134 -0.047 0.696 132.0 44.1 '1.048 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_2023111501_0m_a     
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Due to overlap with direct beam stopper.
;
