# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2344508'
loop_
_audit_author_name
_audit_author_address
'Peng An'
;Yunnan University
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_smtbx_masks_special_details     ?
_audit_creation_date             2023-04-25
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2023,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_diffrn_source_power             0.05500000000000001
_chemical_name_common            ?
_chemical_formula_sum            'C93 H61 Cl3 N8 O2'
_chemical_formula_moiety         'C H Cl3, 2(C46 H30 N4 O)'
_chemical_formula_weight         1428.84
_chemical_melting_point          ?
_chemical_absolute_configuration unk
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
_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'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   14.9010(4)
_cell_length_b                   14.9010(4)
_cell_length_c                   64.976(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14427.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9978
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      65.08
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             5936
_exptl_crystal_size_max          0.2
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5751
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0803 after correction.
The Ratio of minimum to maximum transmission is 0.7636.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.738
_shelx_estimated_absorpt_T_max   0.782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            70190
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_theta_min         3.043
_diffrn_reflns_theta_max         68.267
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       77
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             12989
_reflns_number_gt                9461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.968
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.1493P)²+65.4784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12989
_refine_ls_number_parameters     967
_refine_ls_number_restraints     1020
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.1089
_refine_ls_wR_factor_ref         0.3060
_refine_ls_wR_factor_gt          0.2827
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.427
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00063(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_Flack   0.146(12)
_refine_ls_abs_structure_details 
;
 Flack x determined using 2785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;

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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_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. Rigid body (RIGU) restrains
 O2, N1, N2, N3, N4, C00Y, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13,
 C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27, C28, C29,
  C30, C31, C32, C33, C34, C35, C36, C37, C38, C39, C40, C41, C42, C43, C44,
 C45, C46
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0001
 O1, N5, N6, N7, N8, C47, C48, C49, C50, C51, C52, C53, C54, C55, C56, C57,
 C58, C59, C61, C62, C63, C64, C65, C66, C67, C68, C69, C70, C71, C72, C73, C74,
  C75, C76, C77, C78, C79, C80, C81, C82, C83, C84, C85, C86, C87, C88, C89,
 C90, C91, C92, C93
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0001
3.a Riding coordinates:
 C3(H3A,H3B,H3C)
3.b Ternary CH refined with riding coordinates:
 C94(H94)
3.c Aromatic/amide H refined with riding coordinates:
 C47(H47), C48(H48), C49(H49), C56(H56), C57(H57), C58(H58), C63(H63),
 C69(H69), C83(H83), C85(H85), C91(H91), C93(H93), C6(H6), C10(H10), C13(H13),
 C21(H21), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C40(H40),
  C46(H46)
3.d Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C87(H87A,H87B,
 H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C4(H4A,H4B,H4C), C12(H12A,
 H12B,H12C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;

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 0.5462(2) 0.7283(3) 0.45617(4) 0.0637(10) Uani 1 1 d . . . . .
Cl2 Cl 0.65310(19) 0.7564(2) 0.41977(4) 0.0436(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4764(2) 0.8330(3) 0.42256(7) 0.0751(12) Uani 1 1 d . . . . .
C94 C 0.5446(8) 0.7420(8) 0.42935(17) 0.042(3) Uani 1 1 d . . . . .
H94 H 0.518637 0.686530 0.423075 0.050 Uiso 1 1 calc R U . . .
O1 O 0.4793(5) 0.0664(5) 0.34324(10) 0.0376(9) Uani 1 1 d . . . . .
N5 N 0.5134(7) 0.3861(7) 0.44529(13) 0.0415(18) Uani 1 1 d . . . . .
N6 N 0.5074(6) 0.5245(7) 0.42666(13) 0.0393(17) Uani 1 1 d . . . . .
N7 N 0.5299(7) 0.6174(7) 0.38984(13) 0.0406(17) Uani 1 1 d . . . . .
N8 N 0.5698(7) 0.6215(7) 0.35417(13) 0.0435(19) Uani 1 1 d . . . . .
C47 C 0.5569(8) -0.0551(8) 0.35891(17) 0.0382(17) Uani 1 1 d . . . . .
H47 H 0.538086 -0.092555 0.347891 0.046 Uiso 1 1 calc R U . . .
C48 C 0.6024(8) -0.0915(8) 0.37582(16) 0.042(2) Uani 1 1 d . . . . .
H48 H 0.619960 -0.152756 0.375938 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6213(7) -0.0354(8) 0.39255(16) 0.0368(17) Uani 1 1 d . . . . .
H49 H 0.649222 -0.059536 0.404469 0.044 Uiso 1 1 calc R U . . .
C50 C 0.5992(7) 0.0570(8) 0.39187(16) 0.0359(15) Uani 1 1 d . . . . .
C51 C 0.5682(7) 0.0977(8) 0.37351(16) 0.0363(12) Uani 1 1 d . . . . .
C52 C 0.5397(7) 0.0370(8) 0.35848(15) 0.0353(13) Uani 1 1 d . . . . .
C53 C 0.5190(8) 0.1157(8) 0.32740(16) 0.0375(13) Uani 1 1 d . . . . .
C54 C 0.5525(7) 0.2007(7) 0.33168(15) 0.0319(14) Uani 1 1 d . . . . .
C55 C 0.5773(7) 0.2524(7) 0.31344(15) 0.0324(15) Uani 1 1 d . . . . .
C56 C 0.5703(7) 0.2123(8) 0.29410(16) 0.0363(18) Uani 1 1 d . . . . .
H56 H 0.588327 0.245726 0.282355 0.044 Uiso 1 1 calc R U . . .
C57 C 0.5390(8) 0.1276(8) 0.29132(16) 0.041(2) Uani 1 1 d . . . . .
H57 H 0.536482 0.102560 0.277889 0.049 Uiso 1 1 calc R U . . .
C58 C 0.5104(9) 0.0773(9) 0.30834(16) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.485987 0.018884 0.306710 0.054 Uiso 1 1 calc R U . . .
C59 C 0.5596(7) 0.1941(7) 0.37160(15) 0.0345(15) Uani 1 1 d . . . . .
C61 C 0.5728(7) 0.1999(7) 0.40994(15) 0.0328(15) Uani 1 1 d . . . . .
C62 C 0.5981(7) 0.1104(8) 0.41117(15) 0.0340(16) Uani 1 1 d . . . . .
C63 C 0.6110(7) 0.0708(8) 0.43058(15) 0.0352(17) Uani 1 1 d . . . . .
H63 H 0.631879 0.010608 0.431091 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5952(8) 0.1139(8) 0.44866(16) 0.0408(13) Uani 1 1 d . . . . .
C65 C 0.6015(8) 0.0664(8) 0.46967(16) 0.0423(12) Uani 1 1 d . . . . .
C66 C 0.6491(8) -0.0221(8) 0.46850(16) 0.0440(15) Uani 1 1 d . . . . .
H66A H 0.609107 -0.066989 0.462396 0.066 Uiso 1 1 calc R U . . .
H66B H 0.666375 -0.041213 0.482375 0.066 Uiso 1 1 calc R U . . .
H66C H 0.702967 -0.015885 0.459960 0.066 Uiso 1 1 calc R U . . .
C67 C 0.5045(8) 0.0546(10) 0.47808(18) 0.0491(16) Uani 1 1 d . . . . .
H67A H 0.476382 0.113601 0.479681 0.074 Uiso 1 1 calc R U . . .
H67B H 0.506713 0.024271 0.491452 0.074 Uiso 1 1 calc R U . . .
H67C H 0.469421 0.018398 0.468394 0.074 Uiso 1 1 calc R U . . .
C68 C 0.6520(9) 0.1248(9) 0.48483(16) 0.0458(17) Uani 1 1 d . . . . .
H68A H 0.716451 0.121226 0.481994 0.069 Uiso 1 1 calc R U . . .
H68B H 0.640195 0.103798 0.498870 0.069 Uiso 1 1 calc R U . . .
H68C H 0.631899 0.187140 0.483453 0.069 Uiso 1 1 calc R U . . .
C69 C 0.5707(7) 0.2044(8) 0.44765(16) 0.0373(18) Uani 1 1 d . . . . .
H69 H 0.561105 0.237136 0.459993 0.045 Uiso 1 1 calc R U . . .
C70 C 0.5603(7) 0.2470(8) 0.42870(15) 0.0352(16) Uani 1 1 d . . . . .
C71 C 0.5380(7) 0.3395(8) 0.42796(15) 0.0371(17) Uani 1 1 d . . . . .
C72 C 0.5379(7) 0.3848(7) 0.40856(15) 0.0329(15) Uani 1 1 d . . . . .
C73 C 0.5517(7) 0.3367(8) 0.39006(15) 0.0347(16) Uani 1 1 d . . . . .
C74 C 0.5587(7) 0.2422(7) 0.39026(15) 0.0330(14) Uani 1 1 d . . . . .
C75 C 0.5599(7) 0.2416(8) 0.35227(15) 0.0346(15) Uani 1 1 d . . . . .
C76 C 0.5661(7) 0.3360(7) 0.35252(15) 0.0328(15) Uani 1 1 d . . . . .
C77 C 0.5591(7) 0.3832(8) 0.37144(15) 0.0354(17) Uani 1 1 d . . . . .
C78 C 0.5586(7) 0.4796(8) 0.37198(15) 0.0352(17) Uani 1 1 d . . . . .
C79 C 0.5768(7) 0.5301(8) 0.35391(15) 0.0362(17) Uani 1 1 d . . . . .
C80 C 0.5973(8) 0.4824(8) 0.33511(15) 0.0379(19) Uani 1 1 d . . . . .
C81 C 0.5869(7) 0.3881(8) 0.33435(15) 0.0351(17) Uani 1 1 d . . . . .
C82 C 0.6023(7) 0.3463(8) 0.31557(15) 0.0337(16) Uani 1 1 d . . . . .
C83 C 0.6339(8) 0.3954(8) 0.29837(16) 0.040(2) Uani 1 1 d . . . . .
H83 H 0.645009 0.365227 0.285749 0.048 Uiso 1 1 calc R U . . .
C84 C 0.6487(9) 0.4858(8) 0.29973(17) 0.0477(14) Uani 1 1 d . . . . .
C85 C 0.6273(8) 0.5320(8) 0.31767(15) 0.0387(19) Uani 1 1 d . . . . .
H85 H 0.632535 0.595504 0.318284 0.046 Uiso 1 1 calc R U . . .
C86 C 0.6865(9) 0.5407(9) 0.28140(17) 0.0506(14) Uani 1 1 d . . . . .
C87 C 0.7749(9) 0.5862(9) 0.28826(19) 0.0539(19) Uani 1 1 d . . . . .
H87A H 0.761949 0.630589 0.298987 0.081 Uiso 1 1 calc R U . . .
H87B H 0.802716 0.616086 0.276445 0.081 Uiso 1 1 calc R U . . .
H87C H 0.815988 0.540670 0.293714 0.081 Uiso 1 1 calc R U . . .
C88 C 0.6205(10) 0.6154(9) 0.27506(18) 0.0528(17) Uani 1 1 d . . . . .
H88A H 0.562700 0.588609 0.271333 0.079 Uiso 1 1 calc R U . . .
H88B H 0.644834 0.648063 0.263214 0.079 Uiso 1 1 calc R U . . .
H88C H 0.612138 0.656921 0.286586 0.079 Uiso 1 1 calc R U . . .
C89 C 0.7101(11) 0.4831(9) 0.26210(18) 0.058(2) Uani 1 1 d . . . . .
H89A H 0.763916 0.447276 0.264941 0.087 Uiso 1 1 calc R U . . .
H89B H 0.721492 0.522693 0.250352 0.087 Uiso 1 1 calc R U . . .
H89C H 0.659883 0.443017 0.258903 0.087 Uiso 1 1 calc R U . . .
C90 C 0.5280(7) 0.4785(8) 0.40918(15) 0.0346(16) Uani 1 1 d . . . . .
C91 C 0.4963(8) 0.4728(8) 0.44356(16) 0.044(2) Uani 1 1 d . . . . .
H91 H 0.473844 0.501929 0.455495 0.052 Uiso 1 1 calc R U . . .
C92 C 0.5385(7) 0.5281(8) 0.38960(15) 0.0350(17) Uani 1 1 d . . . . .
C93 C 0.5490(9) 0.6576(9) 0.37188(16) 0.046(2) Uani 1 1 d . . . . .
H93 H 0.547242 0.721358 0.372065 0.055 Uiso 1 1 calc R U . . .
O2 O 0.8878(5) 0.4053(6) 0.35559(11) 0.0397(9) Uani 1 1 d . . . . .
N1 N 0.8325(7) -0.1436(7) 0.38392(14) 0.0446(17) Uani 1 1 d . . . . .
N2 N 0.8678(6) -0.1162(7) 0.41944(15) 0.0427(17) Uani 1 1 d . . . . .
N3 N 0.8981(6) 0.0001(7) 0.45197(13) 0.0400(16) Uani 1 1 d . . . . .
N4 N 0.8775(7) 0.1505(7) 0.46647(14) 0.0457(19) Uani 1 1 d . . . . .
C00Y C 0.8200(7) 0.1389(8) 0.37351(15) 0.0361(16) Uani 1 1 d . . . . .
C2 C 0.7353(11) -0.1176(11) 0.3087(2) 0.0661(17) Uani 1 1 d . . . . .
C3 C 0.7195(11) -0.0626(12) 0.2870(2) 0.075(2) Uani 1 1 d . . . . .
H3A H 0.703534 -0.104756 0.276026 0.113 Uiso 1 1 d R U . . .
H3B H 0.774754 -0.030896 0.283296 0.113 Uiso 1 1 d R U . . .
H3C H 0.670784 -0.019076 0.288846 0.113 Uiso 1 1 d R U . . .
C4 C 0.6550(11) -0.1663(12) 0.3140(2) 0.074(2) Uani 1 1 d . . . . .
H4A H 0.606677 -0.123813 0.317082 0.110 Uiso 1 1 calc R U . . .
H4B H 0.666598 -0.203761 0.326117 0.110 Uiso 1 1 calc R U . . .
H4C H 0.637191 -0.204564 0.302430 0.110 Uiso 1 1 calc R U . . .
C5 C 0.7597(10) -0.0477(10) 0.32512(19) 0.0568(18) Uani 1 1 d . . . . .
C6 C 0.7586(8) 0.0424(9) 0.32184(17) 0.0454(18) Uani 1 1 d . . . . .
H6 H 0.739636 0.064007 0.308791 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7845(7) 0.1055(9) 0.33697(16) 0.0394(15) Uani 1 1 d . . . . .
C8 C 0.8054(7) 0.0752(8) 0.35671(16) 0.0392(17) Uani 1 1 d . . . . .
C9 C 0.8075(7) -0.0185(8) 0.36014(16) 0.0367(16) Uani 1 1 d . . . . .
C10 C 0.7829(9) -0.0769(9) 0.34442(18) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.782150 -0.139538 0.347156 0.061 Uiso 1 1 calc R U . . .
C11 C 0.8297(7) -0.0519(8) 0.38075(17) 0.0410(18) Uani 1 1 d . . . . .
C12 C 0.8171(11) -0.1702(11) 0.3034(2) 0.071(2) Uani 1 1 d . . . . .
H12A H 0.799971 -0.223348 0.295418 0.106 Uiso 1 1 calc R U . . .
H12B H 0.847360 -0.189052 0.316073 0.106 Uiso 1 1 calc R U . . .
H12C H 0.857871 -0.132898 0.295217 0.106 Uiso 1 1 calc R U . . .
C13 C 0.8530(8) -0.1677(9) 0.40266(18) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.858220 -0.230534 0.404808 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8622(7) -0.0264(8) 0.41625(15) 0.0353(16) Uani 1 1 d . . . . .
C15 C 0.8414(8) 0.0085(8) 0.39690(16) 0.0383(18) Uani 1 1 d . . . . .
C16 C 0.8342(8) 0.1043(8) 0.39345(16) 0.0386(18) Uani 1 1 d . . . . .
C17 C 0.8363(7) 0.1612(8) 0.41043(15) 0.0331(15) Uani 1 1 d . . . . .
C18 C 0.8548(7) 0.1258(8) 0.43023(15) 0.0358(16) Uani 1 1 d . . . . .
C19 C 0.8738(7) 0.0324(8) 0.43350(15) 0.0348(15) Uani 1 1 d . . . . .
C20 C 0.8534(7) 0.1788(8) 0.44775(16) 0.0377(17) Uani 1 1 d . . . . .
C21 C 0.9027(8) 0.0592(8) 0.46684(17) 0.043(2) Uani 1 1 d . . . . .
H21 H 0.925935 0.037823 0.479538 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8189(7) 0.2724(8) 0.44590(15) 0.0363(17) Uani 1 1 d . . . . .
C23 C 0.8028(7) 0.3064(8) 0.42603(15) 0.0352(16) Uani 1 1 d . . . . .
C24 C 0.8198(6) 0.2537(8) 0.40759(15) 0.0332(15) Uani 1 1 d . . . . .
C25 C 0.8175(7) 0.2928(8) 0.38780(15) 0.0351(15) Uani 1 1 d . . . . .
C26 C 0.8200(7) 0.2330(8) 0.37002(16) 0.0376(15) Uani 1 1 d . . . . .
C27 C 0.8194(7) 0.2594(9) 0.34834(16) 0.0398(14) Uani 1 1 d . . . . .
C28 C 0.8016(8) 0.1992(9) 0.33216(16) 0.0423(17) Uani 1 1 d . . . . .
C29 C 0.8058(8) 0.2262(9) 0.31142(16) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.790791 0.184503 0.300920 0.055 Uiso 1 1 calc R U . . .
C30 C 0.8310(8) 0.3110(9) 0.30608(17) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.832612 0.327681 0.291973 0.059 Uiso 1 1 calc R U . . .
C31 C 0.8545(9) 0.3741(10) 0.32120(17) 0.049(2) Uani 1 1 d . . . . .
H31 H 0.873519 0.432941 0.317689 0.059 Uiso 1 1 calc R U . . .
C32 C 0.8485(8) 0.3459(9) 0.34173(16) 0.0411(15) Uani 1 1 d . . . . .
C33 C 0.8286(7) 0.4425(8) 0.37009(16) 0.0382(15) Uani 1 1 d . . . . .
C34 C 0.8098(7) 0.5302(8) 0.36806(17) 0.0408(19) Uani 1 1 d . . . . .
H34 H 0.825207 0.560909 0.355741 0.049 Uiso 1 1 calc R U . . .
C35 C 0.7669(8) 0.5768(9) 0.38440(17) 0.044(2) Uani 1 1 d . . . . .
H35 H 0.750738 0.638349 0.383350 0.053 Uiso 1 1 calc R U . . .
C36 C 0.7501(8) 0.5266(8) 0.40202(17) 0.0416(19) Uani 1 1 d . . . . .
H36 H 0.724316 0.556574 0.413495 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7684(7) 0.4352(8) 0.40398(16) 0.0389(16) Uani 1 1 d . . . . .
C38 C 0.8038(7) 0.3893(8) 0.38659(15) 0.0359(14) Uani 1 1 d . . . . .
C39 C 0.7704(7) 0.3938(8) 0.42445(15) 0.0351(16) Uani 1 1 d . . . . .
C40 C 0.7484(8) 0.4401(9) 0.44256(16) 0.044(2) Uani 1 1 d . . . . .
H40 H 0.722422 0.497999 0.441317 0.053 Uiso 1 1 calc R U . . .
C41 C 0.7622(8) 0.4068(8) 0.46181(16) 0.0425(14) Uani 1 1 d . . . . .
C42 C 0.7424(9) 0.4594(9) 0.48198(17) 0.0463(12) Uani 1 1 d . . . . .
C43 C 0.6808(9) 0.3996(9) 0.49549(17) 0.0466(14) Uani 1 1 d . . . . .
H43A H 0.638061 0.367618 0.486681 0.070 Uiso 1 1 calc R U . . .
H43B H 0.648034 0.437228 0.505297 0.070 Uiso 1 1 calc R U . . .
H43C H 0.717582 0.355996 0.503019 0.070 Uiso 1 1 calc R U . . .
C44 C 0.8294(9) 0.4779(9) 0.49296(17) 0.0498(16) Uani 1 1 d . . . . .
H44A H 0.856492 0.421063 0.497310 0.075 Uiso 1 1 calc R U . . .
H44B H 0.817872 0.515403 0.505062 0.075 Uiso 1 1 calc R U . . .
H44C H 0.870524 0.509295 0.483641 0.075 Uiso 1 1 calc R U . . .
C45 C 0.6954(9) 0.5479(9) 0.47775(18) 0.0485(15) Uani 1 1 d . . . . .
H45A H 0.736492 0.588290 0.470463 0.073 Uiso 1 1 calc R U . . .
H45B H 0.677328 0.575413 0.490805 0.073 Uiso 1 1 calc R U . . .
H45C H 0.642188 0.537173 0.469246 0.073 Uiso 1 1 calc R U . . .
C46 C 0.8006(7) 0.3209(8) 0.46345(16) 0.0388(19) Uani 1 1 d . . . . .
H46 H 0.813765 0.296404 0.476605 0.047 Uiso 1 1 calc R U . . .


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 C94 1.755(11) . ?
Cl2 C94 1.746(12) . ?
Cl3 C94 1.750(12) . ?
C94 H94 1.0000 . ?
O1 C52 1.409(13) . ?
O1 C53 1.396(13) . ?
N5 C71 1.373(14) . ?
N5 C91 1.321(16) . ?
N6 C90 1.362(13) . ?
N6 C91 1.352(14) . ?
N7 C92 1.337(15) . ?
N7 C93 1.343(14) . ?
N8 C79 1.366(15) . ?
N8 C93 1.308(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.399(16) . ?
C47 C52 1.396(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.400(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.417(16) . ?
C50 C51 1.416(15) . ?
C50 C62 1.485(15) . ?
C51 C52 1.397(15) . ?
C51 C59 1.448(16) . ?
C53 C54 1.389(15) . ?
C53 C58 1.370(15) . ?
C54 C55 1.462(14) . ?
C54 C75 1.475(14) . ?
C55 C56 1.395(14) . ?
C55 C82 1.454(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.357(16) . ?
C57 H57 0.9500 . ?
C57 C58 1.402(16) . ?
C58 H58 0.9500 . ?
C59 C74 1.409(14) . ?
C59 C75 1.442(14) . ?
C61 C62 1.389(16) . ?
C61 C70 1.418(14) . ?
C61 C74 1.441(14) . ?
C62 C63 1.405(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.360(15) . ?
C64 C65 1.540(15) . ?
C64 C69 1.398(17) . ?
C65 C66 1.500(17) . ?
C65 C67 1.554(17) . ?
C65 C68 1.514(16) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.394(15) . ?
C70 C71 1.419(16) . ?
C71 C72 1.430(14) . ?
C72 C73 1.414(14) . ?
C72 C90 1.404(16) . ?
C73 C74 1.413(16) . ?
C73 C77 1.399(15) . ?
C75 C76 1.409(16) . ?
C76 C77 1.420(14) . ?
C76 C81 1.447(14) . ?
C77 C78 1.437(16) . ?
C78 C79 1.421(15) . ?
C78 C92 1.386(15) . ?
C79 C80 1.446(15) . ?
C80 C81 1.414(16) . ?
C80 C85 1.425(15) . ?
C81 C82 1.389(14) . ?
C82 C83 1.416(15) . ?
C83 H83 0.9500 . ?
C83 C84 1.367(17) . ?
C84 C85 1.391(16) . ?
C84 C86 1.551(16) . ?
C85 H85 0.9500 . ?
C86 C87 1.547(19) . ?
C86 C88 1.540(19) . ?
C86 C89 1.560(17) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C92 1.480(14) . ?
C91 H91 0.9500 . ?
C93 H93 0.9500 . ?
O2 C32 1.392(14) . ?
O2 C33 1.404(13) . ?
N1 C11 1.382(16) . ?
N1 C13 1.305(15) . ?
N2 C13 1.352(15) . ?
N2 C14 1.356(15) . ?
N3 C19 1.343(13) . ?
N3 C21 1.308(15) . ?
N4 C20 1.337(14) . ?
N4 C21 1.412(16) . ?
C00Y C8 1.463(15) . ?
C00Y C16 1.411(15) . ?
C00Y C26 1.420(17) . ?
C2 C3 1.65(2) . ?
C2 C4 1.44(2) . ?
C2 C5 1.536(18) . ?
C2 C12 1.49(2) . ?
C3 H3A 0.9803 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.361(19) . ?
C5 C10 1.371(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.414(16) . ?
C7 C8 1.395(15) . ?
C7 C28 1.453(18) . ?
C8 C9 1.414(17) . ?
C9 C10 1.391(16) . ?
C9 C11 1.467(15) . ?
C10 H10 0.9500 . ?
C11 C15 1.394(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 C15 1.396(15) . ?
C14 C19 1.433(15) . ?
C15 C16 1.449(17) . ?
C16 C17 1.391(15) . ?
C17 C18 1.417(14) . ?
C17 C24 1.413(16) . ?
C18 C19 1.437(16) . ?
C18 C20 1.385(15) . ?
C20 C22 1.492(17) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(14) . ?
C22 C46 1.377(15) . ?
C23 C24 1.455(14) . ?
C23 C39 1.393(16) . ?
C24 C25 1.412(14) . ?
C25 C26 1.459(15) . ?
C25 C38 1.454(16) . ?
C26 C27 1.463(15) . ?
C27 C28 1.408(16) . ?
C27 C32 1.426(18) . ?
C28 C29 1.408(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.363(19) . ?
C30 H30 0.9500 . ?
C30 C31 1.403(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(15) . ?
C33 C34 1.342(17) . ?
C33 C38 1.384(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.422(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(17) . ?
C37 C38 1.422(15) . ?
C37 C39 1.466(15) . ?
C39 C40 1.402(15) . ?
C40 H40 0.9500 . ?
C40 C41 1.361(16) . ?
C41 C42 1.556(15) . ?
C41 C46 1.406(17) . ?
C42 C43 1.551(17) . ?
C42 C44 1.506(17) . ?
C42 C45 1.518(18) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?

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
Cl1 C94 H94 108.3 . . ?
Cl2 C94 Cl1 110.8(6) . . ?
Cl2 C94 Cl3 110.6(6) . . ?
Cl2 C94 H94 108.3 . . ?
Cl3 C94 Cl1 110.4(7) . . ?
Cl3 C94 H94 108.3 . . ?
C53 O1 C52 114.2(8) . . ?
C91 N5 C71 118.4(9) . . ?
C91 N6 C90 114.7(10) . . ?
C92 N7 C93 114.4(10) . . ?
C93 N8 C79 116.1(10) . . ?
C48 C47 H47 120.5 . . ?
C52 C47 H47 120.5 . . ?
C52 C47 C48 119.0(11) . . ?
C47 C48 H48 120.8 . . ?
C47 C48 C49 118.4(11) . . ?
C49 C48 H48 120.8 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(10) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C62 119.8(10) . . ?
C51 C50 C49 121.2(10) . . ?
C51 C50 C62 118.6(10) . . ?
C50 C51 C59 121.7(10) . . ?
C52 C51 C50 114.3(10) . . ?
C52 C51 C59 123.8(10) . . ?
C47 C52 O1 115.9(9) . . ?
C47 C52 C51 124.5(10) . . ?
C51 C52 O1 118.9(10) . . ?
C54 C53 O1 118.9(9) . . ?
C58 C53 O1 114.1(10) . . ?
C58 C53 C54 126.5(10) . . ?
C53 C54 C55 114.2(9) . . ?
C53 C54 C75 125.8(9) . . ?
C55 C54 C75 119.9(9) . . ?
C56 C55 C54 119.0(10) . . ?
C56 C55 C82 121.1(10) . . ?
C82 C55 C54 119.7(9) . . ?
C55 C56 H56 118.5 . . ?
C57 C56 C55 123.0(10) . . ?
C57 C56 H56 118.5 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(10) . . ?
C58 C57 H57 120.1 . . ?
C53 C58 C57 117.5(11) . . ?
C53 C58 H58 121.3 . . ?
C57 C58 H58 121.3 . . ?
C74 C59 C51 115.6(9) . . ?
C74 C59 C75 120.0(10) . . ?
C75 C59 C51 124.2(10) . . ?
C62 C61 C70 117.4(10) . . ?
C62 C61 C74 120.7(10) . . ?
C70 C61 C74 121.8(10) . . ?
C61 C62 C50 117.9(9) . . ?
C61 C62 C63 119.5(10) . . ?
C63 C62 C50 122.1(10) . . ?
C62 C63 H63 118.2 . . ?
C64 C63 C62 123.6(11) . . ?
C64 C63 H63 118.2 . . ?
C63 C64 C65 122.6(11) . . ?
C63 C64 C69 117.4(10) . . ?
C69 C64 C65 120.0(10) . . ?
C64 C65 C67 107.9(10) . . ?
C66 C65 C64 112.8(9) . . ?
C66 C65 C67 111.0(11) . . ?
C66 C65 C68 107.6(10) . . ?
C68 C65 C64 110.1(10) . . ?
C68 C65 C67 107.4(10) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69 119.7 . . ?
C70 C69 C64 120.7(10) . . ?
C70 C69 H69 119.7 . . ?
C61 C70 C71 118.8(9) . . ?
C69 C70 C61 121.3(10) . . ?
C69 C70 C71 119.9(10) . . ?
N5 C71 C70 121.7(9) . . ?
N5 C71 C72 119.0(10) . . ?
C70 C71 C72 119.3(9) . . ?
C73 C72 C71 120.7(10) . . ?
C90 C72 C71 116.3(9) . . ?
C90 C72 C73 122.9(9) . . ?
C74 C73 C72 120.5(9) . . ?
C77 C73 C72 119.8(10) . . ?
C77 C73 C74 119.7(10) . . ?
C59 C74 C61 122.7(10) . . ?
C59 C74 C73 120.0(9) . . ?
C73 C74 C61 117.1(9) . . ?
C59 C75 C54 125.9(10) . . ?
C76 C75 C54 115.3(9) . . ?
C76 C75 C59 118.7(9) . . ?
C75 C76 C77 120.0(9) . . ?
C75 C76 C81 122.7(9) . . ?
C77 C76 C81 117.1(10) . . ?
C73 C77 C76 120.6(10) . . ?
C73 C77 C78 118.2(9) . . ?
C76 C77 C78 121.1(10) . . ?
C79 C78 C77 120.5(10) . . ?
C92 C78 C77 122.8(10) . . ?
C92 C78 C79 116.6(10) . . ?
N8 C79 C78 120.2(10) . . ?
N8 C79 C80 121.1(10) . . ?
C78 C79 C80 118.6(10) . . ?
C81 C80 C79 119.7(10) . . ?
C81 C80 C85 121.5(10) . . ?
C85 C80 C79 118.8(10) . . ?
C80 C81 C76 121.9(9) . . ?
C82 C81 C76 120.8(10) . . ?
C82 C81 C80 117.3(10) . . ?
C81 C82 C55 118.2(9) . . ?
C81 C82 C83 121.1(11) . . ?
C83 C82 C55 120.5(10) . . ?
C82 C83 H83 119.6 . . ?
C84 C83 C82 120.8(11) . . ?
C84 C83 H83 119.6 . . ?
C83 C84 C85 120.3(11) . . ?
C83 C84 C86 121.9(11) . . ?
C85 C84 C86 117.7(11) . . ?
C80 C85 H85 120.6 . . ?
C84 C85 C80 118.8(11) . . ?
C84 C85 H85 120.6 . . ?
C84 C86 C89 114.1(10) . . ?
C87 C86 C84 108.6(10) . . ?
C87 C86 C89 106.3(11) . . ?
C88 C86 C84 110.8(11) . . ?
C88 C86 C87 107.7(11) . . ?
C88 C86 C89 109.1(10) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N6 C90 C72 123.3(9) . . ?
N6 C90 C92 119.3(10) . . ?
C72 C90 C92 117.4(9) . . ?
N5 C91 N6 127.1(10) . . ?
N5 C91 H91 116.4 . . ?
N6 C91 H91 116.4 . . ?
N7 C92 C78 123.3(10) . . ?
N7 C92 C90 118.5(9) . . ?
C78 C92 C90 118.2(10) . . ?
N7 C93 H93 115.4 . . ?
N8 C93 N7 129.1(12) . . ?
N8 C93 H93 115.4 . . ?
C32 O2 C33 114.9(9) . . ?
C13 N1 C11 114.7(10) . . ?
C13 N2 C14 115.2(10) . . ?
C21 N3 C19 115.7(10) . . ?
C20 N4 C21 113.0(10) . . ?
C16 C00Y C8 118.1(11) . . ?
C16 C00Y C26 120.4(10) . . ?
C26 C00Y C8 121.5(10) . . ?
C4 C2 C3 109.7(13) . . ?
C4 C2 C5 111.8(12) . . ?
C4 C2 C12 118.0(15) . . ?
C5 C2 C3 106.9(12) . . ?
C12 C2 C3 100.5(12) . . ?
C12 C2 C5 108.9(12) . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 H3C 109.4 . . ?
H3A C3 H3B 109.4 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C2 123.9(12) . . ?
C6 C5 C10 117.3(12) . . ?
C10 C5 C2 118.7(13) . . ?
C5 C6 H6 118.5 . . ?
C5 C6 C7 123.0(11) . . ?
C7 C6 H6 118.5 . . ?
C6 C7 C28 122.5(10) . . ?
C8 C7 C6 119.0(12) . . ?
C8 C7 C28 118.0(10) . . ?
C7 C8 C00Y 120.6(11) . . ?
C7 C8 C9 118.1(10) . . ?
C9 C8 C00Y 121.3(10) . . ?
C8 C9 C11 119.0(10) . . ?
C10 C9 C8 119.7(11) . . ?
C10 C9 C11 121.2(11) . . ?
C5 C10 C9 122.7(13) . . ?
C5 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N1 C11 C9 118.6(10) . . ?
N1 C11 C15 121.5(10) . . ?
C15 C11 C9 119.7(11) . . ?
C2 C12 H12A 109.5 . . ?
C2 C12 H12B 109.5 . . ?
C2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N2 129.4(12) . . ?
N1 C13 H13 115.3 . . ?
N2 C13 H13 115.3 . . ?
N2 C14 C15 121.3(10) . . ?
N2 C14 C19 118.4(10) . . ?
C15 C14 C19 120.2(10) . . ?
C11 C15 C14 117.7(11) . . ?
C11 C15 C16 120.8(10) . . ?
C14 C15 C16 121.6(10) . . ?
C00Y C16 C15 120.8(10) . . ?
C17 C16 C00Y 120.7(11) . . ?
C17 C16 C15 118.4(10) . . ?
C16 C17 C18 119.9(10) . . ?
C16 C17 C24 119.1(9) . . ?
C24 C17 C18 121.0(10) . . ?
C17 C18 C19 122.2(10) . . ?
C20 C18 C17 122.1(10) . . ?
C20 C18 C19 115.7(10) . . ?
N3 C19 C14 120.8(10) . . ?
N3 C19 C18 122.1(10) . . ?
C14 C19 C18 117.0(9) . . ?
N4 C20 C18 124.4(11) . . ?
N4 C20 C22 117.4(10) . . ?
C18 C20 C22 118.1(9) . . ?
N3 C21 N4 128.5(10) . . ?
N3 C21 H21 115.8 . . ?
N4 C21 H21 115.8 . . ?
C23 C22 C20 118.0(9) . . ?
C46 C22 C20 119.5(10) . . ?
C46 C22 C23 122.5(11) . . ?
C22 C23 C24 122.1(10) . . ?
C39 C23 C22 117.6(10) . . ?
C39 C23 C24 120.3(9) . . ?
C17 C24 C23 116.7(9) . . ?
C25 C24 C17 121.7(10) . . ?
C25 C24 C23 121.6(10) . . ?
C24 C25 C26 117.9(10) . . ?
C24 C25 C38 117.4(9) . . ?
C38 C25 C26 124.4(9) . . ?
C00Y C26 C25 118.5(9) . . ?
C00Y C26 C27 114.8(10) . . ?
C25 C26 C27 126.7(11) . . ?
C28 C27 C26 123.3(11) . . ?
C28 C27 C32 114.1(10) . . ?
C32 C27 C26 122.1(10) . . ?
C27 C28 C7 119.0(10) . . ?
C27 C28 C29 121.6(12) . . ?
C29 C28 C7 119.3(11) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(12) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(11) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 121.6 . . ?
C32 C31 C30 116.7(12) . . ?
C32 C31 H31 121.6 . . ?
O2 C32 C27 120.6(9) . . ?
O2 C32 C31 113.5(11) . . ?
C31 C32 C27 125.2(11) . . ?
C34 C33 O2 116.7(10) . . ?
C34 C33 C38 125.3(11) . . ?
C38 C33 O2 117.5(10) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(11) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 122.2 . . ?
C36 C35 C34 115.6(11) . . ?
C36 C35 H35 122.2 . . ?
C35 C36 H36 117.8 . . ?
C35 C36 C37 124.4(11) . . ?
C37 C36 H36 117.8 . . ?
C36 C37 C38 118.0(10) . . ?
C36 C37 C39 119.8(10) . . ?
C38 C37 C39 120.7(10) . . ?
C33 C38 C25 124.8(10) . . ?
C33 C38 C37 116.0(11) . . ?
C37 C38 C25 119.0(10) . . ?
C23 C39 C37 117.9(10) . . ?
C23 C39 C40 118.6(10) . . ?
C40 C39 C37 123.4(11) . . ?
C39 C40 H40 118.1 . . ?
C41 C40 C39 123.9(12) . . ?
C41 C40 H40 118.1 . . ?
C40 C41 C42 124.2(11) . . ?
C40 C41 C46 117.5(10) . . ?
C46 C41 C42 118.2(10) . . ?
C43 C42 C41 107.4(10) . . ?
C44 C42 C41 109.1(10) . . ?
C44 C42 C43 110.3(10) . . ?
C44 C42 C45 108.9(11) . . ?
C45 C42 C41 111.9(9) . . ?
C45 C42 C43 109.3(11) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C22 C46 C41 119.7(10) . . ?
C22 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?

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
O1 C53 C54 C55 -169.3(9) . . . . ?
O1 C53 C54 C75 7.6(17) . . . . ?
O1 C53 C58 C57 172.6(10) . . . . ?
N5 C71 C72 C73 -171.9(10) . . . . ?
N5 C71 C72 C90 11.1(15) . . . . ?
N6 C90 C92 N7 1.9(15) . . . . ?
N6 C90 C92 C78 -179.4(10) . . . . ?
N8 C79 C80 C81 -167.7(11) . . . . ?
N8 C79 C80 C85 12.1(17) . . . . ?
C47 C48 C49 C50 -3.3(16) . . . . ?
C48 C47 C52 O1 -168.1(10) . . . . ?
C48 C47 C52 C51 2.9(17) . . . . ?
C48 C49 C50 C51 -8.1(16) . . . . ?
C48 C49 C50 C62 164.6(10) . . . . ?
C49 C50 C51 C52 15.8(15) . . . . ?
C49 C50 C51 C59 -169.6(10) . . . . ?
C49 C50 C62 C61 -177.6(10) . . . . ?
C49 C50 C62 C63 -5.5(16) . . . . ?
C50 C51 C52 O1 157.2(9) . . . . ?
C50 C51 C52 C47 -13.5(16) . . . . ?
C50 C51 C59 C74 -17.4(16) . . . . ?
C50 C51 C59 C75 157.0(11) . . . . ?
C50 C62 C63 C64 -168.2(11) . . . . ?
C51 C50 C62 C61 -4.6(15) . . . . ?
C51 C50 C62 C63 167.5(10) . . . . ?
C51 C59 C74 C61 4.9(15) . . . . ?
C51 C59 C74 C73 179.2(10) . . . . ?
C51 C59 C75 C54 11.7(18) . . . . ?
C51 C59 C75 C76 -169.6(10) . . . . ?
C52 O1 C53 C54 -69.1(13) . . . . ?
C52 O1 C53 C58 118.6(11) . . . . ?
C52 C47 C48 C49 6.0(16) . . . . ?
C52 C51 C59 C74 156.6(10) . . . . ?
C52 C51 C59 C75 -28.9(17) . . . . ?
C53 O1 C52 C47 -109.5(11) . . . . ?
C53 O1 C52 C51 79.0(12) . . . . ?
C53 C54 C55 C56 -3.3(14) . . . . ?
C53 C54 C55 C82 172.1(10) . . . . ?
C53 C54 C75 C59 19.6(18) . . . . ?
C53 C54 C75 C76 -159.2(11) . . . . ?
C54 C53 C58 C57 0.9(19) . . . . ?
C54 C55 C56 C57 1.9(16) . . . . ?
C54 C55 C82 C81 -10.9(15) . . . . ?
C54 C55 C82 C83 174.6(10) . . . . ?
C54 C75 C76 C77 170.0(9) . . . . ?
C54 C75 C76 C81 -15.4(15) . . . . ?
C55 C54 C75 C59 -163.7(10) . . . . ?
C55 C54 C75 C76 17.5(14) . . . . ?
C55 C56 C57 C58 1.2(18) . . . . ?
C55 C82 C83 C84 173.2(11) . . . . ?
C56 C55 C82 C81 164.4(10) . . . . ?
C56 C55 C82 C83 -10.1(16) . . . . ?
C56 C57 C58 C53 -2.6(18) . . . . ?
C58 C53 C54 C55 2.0(17) . . . . ?
C58 C53 C54 C75 178.9(12) . . . . ?
C59 C51 C52 O1 -17.3(16) . . . . ?
C59 C51 C52 C47 172.0(11) . . . . ?
C59 C75 C76 C77 -8.8(15) . . . . ?
C59 C75 C76 C81 165.8(10) . . . . ?
C61 C62 C63 C64 3.8(17) . . . . ?
C61 C70 C71 N5 171.1(10) . . . . ?
C61 C70 C71 C72 -6.5(15) . . . . ?
C62 C50 C51 C52 -157.0(10) . . . . ?
C62 C50 C51 C59 17.6(16) . . . . ?
C62 C61 C70 C69 -1.7(15) . . . . ?
C62 C61 C70 C71 177.5(10) . . . . ?
C62 C61 C74 C59 7.4(16) . . . . ?
C62 C61 C74 C73 -167.1(10) . . . . ?
C62 C63 C64 C65 174.2(10) . . . . ?
C62 C63 C64 C69 -4.5(17) . . . . ?
C63 C64 C65 C66 15.1(16) . . . . ?
C63 C64 C65 C67 -107.8(13) . . . . ?
C63 C64 C65 C68 135.3(12) . . . . ?
C63 C64 C69 C70 2.1(17) . . . . ?
C64 C69 C70 C61 1.0(17) . . . . ?
C64 C69 C70 C71 -178.2(11) . . . . ?
C65 C64 C69 C70 -176.7(10) . . . . ?
C69 C64 C65 C66 -166.2(11) . . . . ?
C69 C64 C65 C67 70.9(14) . . . . ?
C69 C64 C65 C68 -45.9(15) . . . . ?
C69 C70 C71 N5 -9.7(16) . . . . ?
C69 C70 C71 C72 172.7(10) . . . . ?
C70 C61 C62 C50 171.8(9) . . . . ?
C70 C61 C62 C63 -0.6(15) . . . . ?
C70 C61 C74 C59 -171.8(10) . . . . ?
C70 C61 C74 C73 13.8(15) . . . . ?
C70 C71 C72 C73 5.8(16) . . . . ?
C70 C71 C72 C90 -171.2(10) . . . . ?
C71 N5 C91 N6 -5.9(19) . . . . ?
C71 C72 C73 C74 5.0(16) . . . . ?
C71 C72 C73 C77 -174.4(10) . . . . ?
C71 C72 C90 N6 -8.7(16) . . . . ?
C71 C72 C90 C92 172.9(9) . . . . ?
C72 C73 C74 C59 171.0(10) . . . . ?
C72 C73 C74 C61 -14.4(15) . . . . ?
C72 C73 C77 C76 -175.2(10) . . . . ?
C72 C73 C77 C78 4.2(16) . . . . ?
C72 C90 C92 N7 -179.6(10) . . . . ?
C72 C90 C92 C78 -0.9(15) . . . . ?
C73 C72 C90 N6 174.4(10) . . . . ?
C73 C72 C90 C92 -4.1(16) . . . . ?
C73 C77 C78 C79 172.4(10) . . . . ?
C73 C77 C78 C92 -9.4(17) . . . . ?
C74 C59 C75 C54 -174.1(10) . . . . ?
C74 C59 C75 C76 4.7(16) . . . . ?
C74 C61 C62 C50 -7.4(15) . . . . ?
C74 C61 C62 C63 -179.7(9) . . . . ?
C74 C61 C70 C69 177.4(10) . . . . ?
C74 C61 C70 C71 -3.4(15) . . . . ?
C74 C73 C77 C76 5.4(16) . . . . ?
C74 C73 C77 C78 -175.3(10) . . . . ?
C75 C54 C55 C56 179.6(10) . . . . ?
C75 C54 C55 C82 -5.0(15) . . . . ?
C75 C59 C74 C61 -169.8(10) . . . . ?
C75 C59 C74 C73 4.5(16) . . . . ?
C75 C76 C77 C73 3.9(16) . . . . ?
C75 C76 C77 C78 -175.4(10) . . . . ?
C75 C76 C81 C80 -176.7(11) . . . . ?
C75 C76 C81 C82 -0.2(16) . . . . ?
C76 C77 C78 C79 -8.3(16) . . . . ?
C76 C77 C78 C92 169.9(10) . . . . ?
C76 C81 C82 C55 13.7(15) . . . . ?
C76 C81 C82 C83 -171.8(10) . . . . ?
C77 C73 C74 C59 -9.6(16) . . . . ?
C77 C73 C74 C61 165.0(10) . . . . ?
C77 C76 C81 C80 -2.0(16) . . . . ?
C77 C76 C81 C82 174.6(10) . . . . ?
C77 C78 C79 N8 175.2(10) . . . . ?
C77 C78 C79 C80 -1.0(16) . . . . ?
C77 C78 C92 N7 -173.8(11) . . . . ?
C77 C78 C92 C90 7.6(16) . . . . ?
C78 C79 C80 C81 8.6(16) . . . . ?
C78 C79 C80 C85 -171.7(10) . . . . ?
C79 N8 C93 N7 -3(2) . . . . ?
C79 C78 C92 N7 4.6(16) . . . . ?
C79 C78 C92 C90 -174.1(9) . . . . ?
C79 C80 C81 C76 -7.1(16) . . . . ?
C79 C80 C81 C82 176.2(10) . . . . ?
C79 C80 C85 C84 178.7(11) . . . . ?
C80 C81 C82 C55 -169.6(10) . . . . ?
C80 C81 C82 C83 4.9(16) . . . . ?
C81 C76 C77 C73 -171.0(10) . . . . ?
C81 C76 C77 C78 9.7(15) . . . . ?
C81 C80 C85 C84 -1.6(17) . . . . ?
C81 C82 C83 C84 -1.2(18) . . . . ?
C82 C55 C56 C57 -173.5(11) . . . . ?
C82 C83 C84 C85 -4.2(19) . . . . ?
C82 C83 C84 C86 177.8(11) . . . . ?
C83 C84 C85 C80 5.4(18) . . . . ?
C83 C84 C86 C87 -121.3(14) . . . . ?
C83 C84 C86 C88 120.6(14) . . . . ?
C83 C84 C86 C89 -3.0(19) . . . . ?
C85 C80 C81 C76 173.1(10) . . . . ?
C85 C80 C81 C82 -3.5(16) . . . . ?
C85 C84 C86 C87 60.6(16) . . . . ?
C85 C84 C86 C88 -57.5(15) . . . . ?
C85 C84 C86 C89 179.0(12) . . . . ?
C86 C84 C85 C80 -176.4(11) . . . . ?
C90 N6 C91 N5 8.5(18) . . . . ?
C90 C72 C73 C74 -178.2(10) . . . . ?
C90 C72 C73 C77 2.4(16) . . . . ?
C91 N5 C71 C70 177.8(11) . . . . ?
C91 N5 C71 C72 -4.5(16) . . . . ?
C91 N6 C90 C72 -0.5(16) . . . . ?
C91 N6 C90 C92 177.9(10) . . . . ?
C92 N7 C93 N8 4(2) . . . . ?
C92 C78 C79 N8 -3.1(16) . . . . ?
C92 C78 C79 C80 -179.4(10) . . . . ?
C93 N7 C92 C78 -4.8(16) . . . . ?
C93 N7 C92 C90 173.8(10) . . . . ?
C93 N8 C79 C78 2.3(16) . . . . ?
C93 N8 C79 C80 178.5(11) . . . . ?
O2 C33 C34 C35 -166.4(10) . . . . ?
O2 C33 C38 C25 -14.4(16) . . . . ?
O2 C33 C38 C37 160.9(9) . . . . ?
N1 C11 C15 C14 4.2(16) . . . . ?
N1 C11 C15 C16 -177.2(11) . . . . ?
N2 C14 C15 C11 -2.2(16) . . . . ?
N2 C14 C15 C16 179.2(10) . . . . ?
N2 C14 C19 N3 6.3(15) . . . . ?
N2 C14 C19 C18 -171.3(9) . . . . ?
N4 C20 C22 C23 173.1(10) . . . . ?
N4 C20 C22 C46 -9.6(16) . . . . ?
C00Y C8 C9 C10 172.4(10) . . . . ?
C00Y C8 C9 C11 -3.4(16) . . . . ?
C00Y C16 C17 C18 -177.1(10) . . . . ?
C00Y C16 C17 C24 2.8(16) . . . . ?
C00Y C26 C27 C28 12.5(16) . . . . ?
C00Y C26 C27 C32 -158.9(10) . . . . ?
C2 C5 C6 C7 -177.6(12) . . . . ?
C2 C5 C10 C9 178.8(12) . . . . ?
C3 C2 C5 C6 5.7(19) . . . . ?
C3 C2 C5 C10 -175.2(13) . . . . ?
C4 C2 C5 C6 -114.4(17) . . . . ?
C4 C2 C5 C10 64.7(19) . . . . ?
C5 C6 C7 C8 -5.2(18) . . . . ?
C5 C6 C7 C28 166.5(12) . . . . ?
C6 C5 C10 C9 -2(2) . . . . ?
C6 C7 C8 C00Y -171.3(10) . . . . ?
C6 C7 C8 C9 5.6(16) . . . . ?
C6 C7 C28 C27 174.4(11) . . . . ?
C6 C7 C28 C29 -9.6(17) . . . . ?
C7 C8 C9 C10 -4.5(16) . . . . ?
C7 C8 C9 C11 179.7(10) . . . . ?
C7 C28 C29 C30 -173.0(11) . . . . ?
C8 C00Y C16 C15 4.9(16) . . . . ?
C8 C00Y C16 C17 -171.2(10) . . . . ?
C8 C00Y C26 C25 168.3(10) . . . . ?
C8 C00Y C26 C27 -9.5(15) . . . . ?
C8 C7 C28 C27 -13.8(16) . . . . ?
C8 C7 C28 C29 162.2(11) . . . . ?
C8 C9 C10 C5 2.7(19) . . . . ?
C8 C9 C11 N1 -179.3(10) . . . . ?
C8 C9 C11 C15 4.9(16) . . . . ?
C9 C11 C15 C14 179.8(10) . . . . ?
C9 C11 C15 C16 -1.6(16) . . . . ?
C10 C5 C6 C7 3(2) . . . . ?
C10 C9 C11 N1 5.0(16) . . . . ?
C10 C9 C11 C15 -170.8(11) . . . . ?
C11 N1 C13 N2 3.2(18) . . . . ?
C11 C9 C10 C5 178.4(12) . . . . ?
C11 C15 C16 C00Y -3.4(17) . . . . ?
C11 C15 C16 C17 172.8(10) . . . . ?
C12 C2 C5 C6 113.5(16) . . . . ?
C12 C2 C5 C10 -67.4(18) . . . . ?
C13 N1 C11 C9 179.8(10) . . . . ?
C13 N1 C11 C15 -4.5(16) . . . . ?
C13 N2 C14 C15 0.7(15) . . . . ?
C13 N2 C14 C19 177.7(10) . . . . ?
C14 N2 C13 N1 -1.3(18) . . . . ?
C14 C15 C16 C00Y 175.1(10) . . . . ?
C14 C15 C16 C17 -8.7(17) . . . . ?
C15 C14 C19 N3 -176.7(10) . . . . ?
C15 C14 C19 C18 5.7(15) . . . . ?
C15 C16 C17 C18 6.7(16) . . . . ?
C15 C16 C17 C24 -173.4(10) . . . . ?
C16 C00Y C8 C7 175.3(10) . . . . ?
C16 C00Y C8 C9 -1.5(16) . . . . ?
C16 C00Y C26 C25 -11.8(16) . . . . ?
C16 C00Y C26 C27 170.4(10) . . . . ?
C16 C17 C18 C19 1.4(16) . . . . ?
C16 C17 C18 C20 -176.9(10) . . . . ?
C16 C17 C24 C23 166.6(10) . . . . ?
C16 C17 C24 C25 -11.7(15) . . . . ?
C17 C18 C19 N3 174.7(10) . . . . ?
C17 C18 C19 C14 -7.7(15) . . . . ?
C17 C18 C20 N4 -174.2(11) . . . . ?
C17 C18 C20 C22 8.7(16) . . . . ?
C17 C24 C25 C26 8.5(15) . . . . ?
C17 C24 C25 C38 -177.5(9) . . . . ?
C18 C17 C24 C23 -13.5(14) . . . . ?
C18 C17 C24 C25 168.3(10) . . . . ?
C18 C20 C22 C23 -9.6(15) . . . . ?
C18 C20 C22 C46 167.7(11) . . . . ?
C19 N3 C21 N4 6.4(18) . . . . ?
C19 C14 C15 C11 -179.1(10) . . . . ?
C19 C14 C15 C16 2.3(16) . . . . ?
C19 C18 C20 N4 7.4(16) . . . . ?
C19 C18 C20 C22 -169.7(9) . . . . ?
C20 N4 C21 N3 -6.0(18) . . . . ?
C20 C18 C19 N3 -6.9(15) . . . . ?
C20 C18 C19 C14 170.7(9) . . . . ?
C20 C22 C23 C24 -0.9(16) . . . . ?
C20 C22 C23 C39 179.9(10) . . . . ?
C20 C22 C46 C41 -175.6(10) . . . . ?
C21 N3 C19 C14 -176.9(10) . . . . ?
C21 N3 C19 C18 0.6(15) . . . . ?
C21 N4 C20 C18 -1.7(16) . . . . ?
C21 N4 C20 C22 175.5(10) . . . . ?
C22 C23 C24 C17 12.3(15) . . . . ?
C22 C23 C24 C25 -169.5(10) . . . . ?
C22 C23 C39 C37 169.4(10) . . . . ?
C22 C23 C39 C40 -5.5(16) . . . . ?
C23 C22 C46 C41 1.6(17) . . . . ?
C23 C24 C25 C26 -169.7(9) . . . . ?
C23 C24 C25 C38 4.3(15) . . . . ?
C23 C39 C40 C41 4.4(18) . . . . ?
C24 C17 C18 C19 -178.5(10) . . . . ?
C24 C17 C18 C20 3.2(16) . . . . ?
C24 C23 C39 C37 -9.8(15) . . . . ?
C24 C23 C39 C40 175.3(10) . . . . ?
C24 C25 C26 C00Y 3.2(15) . . . . ?
C24 C25 C26 C27 -179.2(10) . . . . ?
C24 C25 C38 C33 157.3(11) . . . . ?
C24 C25 C38 C37 -17.8(15) . . . . ?
C25 C26 C27 C28 -165.2(11) . . . . ?
C25 C26 C27 C32 23.5(17) . . . . ?
C26 C00Y C8 C7 -4.8(16) . . . . ?
C26 C00Y C8 C9 178.4(10) . . . . ?
C26 C00Y C16 C15 -175.0(10) . . . . ?
C26 C00Y C16 C17 8.9(17) . . . . ?
C26 C25 C38 C33 -29.1(17) . . . . ?
C26 C25 C38 C37 155.8(10) . . . . ?
C26 C27 C28 C7 -1.0(17) . . . . ?
C26 C27 C28 C29 -176.9(11) . . . . ?
C26 C27 C32 O2 6.8(16) . . . . ?
C26 C27 C32 C31 176.2(11) . . . . ?
C27 C28 C29 C30 2.8(19) . . . . ?
C28 C7 C8 C00Y 16.7(16) . . . . ?
C28 C7 C8 C9 -166.4(10) . . . . ?
C28 C27 C32 O2 -165.3(10) . . . . ?
C28 C27 C32 C31 4.1(17) . . . . ?
C28 C29 C30 C31 0.6(19) . . . . ?
C29 C30 C31 C32 -1.5(19) . . . . ?
C30 C31 C32 O2 169.1(10) . . . . ?
C30 C31 C32 C27 -1.0(19) . . . . ?
C32 O2 C33 C34 -110.1(12) . . . . ?
C32 O2 C33 C38 77.7(12) . . . . ?
C32 C27 C28 C7 171.0(10) . . . . ?
C32 C27 C28 C29 -4.9(16) . . . . ?
C33 O2 C32 C27 -71.3(13) . . . . ?
C33 O2 C32 C31 118.2(11) . . . . ?
C33 C34 C35 C36 2.1(17) . . . . ?
C34 C33 C38 C25 174.3(11) . . . . ?
C34 C33 C38 C37 -10.5(17) . . . . ?
C34 C35 C36 C37 -3.3(18) . . . . ?
C35 C36 C37 C38 -2.4(18) . . . . ?
C35 C36 C37 C39 164.1(11) . . . . ?
C36 C37 C38 C25 -175.7(10) . . . . ?
C36 C37 C38 C33 8.8(16) . . . . ?
C36 C37 C39 C23 -170.0(10) . . . . ?
C36 C37 C39 C40 4.6(17) . . . . ?
C37 C39 C40 C41 -170.2(11) . . . . ?
C38 C25 C26 C00Y -170.3(10) . . . . ?
C38 C25 C26 C27 7.2(18) . . . . ?
C38 C33 C34 C35 5.0(18) . . . . ?
C38 C37 C39 C23 -3.9(16) . . . . ?
C38 C37 C39 C40 170.7(11) . . . . ?
C39 C23 C24 C17 -168.5(10) . . . . ?
C39 C23 C24 C25 9.7(15) . . . . ?
C39 C37 C38 C25 18.0(16) . . . . ?
C39 C37 C38 C33 -157.6(10) . . . . ?
C39 C40 C41 C42 176.9(11) . . . . ?
C39 C40 C41 C46 -0.1(19) . . . . ?
C40 C41 C42 C43 126.8(13) . . . . ?
C40 C41 C42 C44 -113.7(14) . . . . ?
C40 C41 C42 C45 6.8(18) . . . . ?
C40 C41 C46 C22 -2.8(17) . . . . ?
C42 C41 C46 C22 179.9(11) . . . . ?
C46 C22 C23 C24 -178.1(10) . . . . ?
C46 C22 C23 C39 2.7(16) . . . . ?
C46 C41 C42 C43 -56.2(14) . . . . ?
C46 C41 C42 C44 63.3(15) . . . . ?
C46 C41 C42 C45 -176.1(11) . . . . ?

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 -0.151 0.151 0.250 178.8 49.9 ?
2 0.151 -0.151 0.750 178.8 49.9 ?
3 0.195 0.195 0.000 335.8 110.5 ?
4 -0.305 0.305 0.750 335.8 112.0 ?
5 0.305 0.695 0.250 335.8 112.2 ?
6 -0.195 0.805 0.500 335.8 110.7 ?
7 0.349 0.349 0.500 178.8 50.5 ?
8 0.207 0.745 0.095 27.1 5.8 ?
9 0.245 0.293 0.845 27.1 5.5 ?
10 0.255 0.793 0.405 27.1 5.7 ?
11 0.293 0.245 0.155 27.1 5.4 ?
12 0.651 0.651 0.000 178.8 50.4 ?
13 0.707 0.755 0.655 27.1 5.4 ?
14 0.745 0.207 0.905 27.1 5.6 ?
15 0.755 0.707 0.345 27.1 5.5 ?
16 0.793 0.255 0.595 27.1 5.7 ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2344509'
loop_
_audit_author_name
_audit_author_address
'Peng An'
;Yunnan University
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_audit_creation_date             2023-04-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H32 N4 O, C H2 Cl2'
_chemical_formula_sum            'C47 H34 Cl2 N4 O'
_chemical_formula_weight         741.68
_chemical_absolute_configuration ?
_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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.9051(5)
_cell_length_b                   10.5743(5)
_cell_length_c                   25.9985(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.550(2)
_cell_angle_gamma                90
_cell_volume                     3531.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5474
_cell_measurement_temperature    102.00
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1331 before and 0.0728 after correction.
The Ratio of minimum to maximum transmission is 0.9189.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0974
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44182
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_temperature      102.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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         0.914
_reflns_Friedel_fraction_full    0.915
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                8368
_reflns_number_total             11961
_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'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 2835 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         11961
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.020
_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)+(0.0680P)²+2.6929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C92(H92A,H92B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C10(H10), C17(H17), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C37(H37), C38(H38), C40(H40), C45(H45), C01I(H01I),
 C46(H46), C53(H53), C55(H55), C72(H72), C73(H73), C74(H74), C77(H77), C78(H78),
  C79(H79), C80(H80), C83(H83), C84(H84), C86(H86)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.2217(3) 1.1512(4) 0.34593(11) 0.1159(16) Uani 1 1 d . . . . .
Cl2 Cl 0.3111(2) 1.0043(3) 0.26634(12) 0.0737(8) Uani 1 1 d . . . . .
C91 C 0.3353(7) 1.1058(11) 0.3205(3) 0.056(3) Uani 1 1 d . . . . .
H91A H 0.381112 1.061947 0.347592 0.067 Uiso 1 1 calc R U . . .
H91B H 0.372340 1.182202 0.310042 0.067 Uiso 1 1 calc R U . . .
Cl3 Cl 0.9482(2) 0.9753(3) 0.47834(19) 0.1072(15) Uani 1 1 d . . . . .
Cl4 Cl 0.86256(19) 0.7479(2) 0.51961(11) 0.0531(6) Uani 1 1 d . . . . .
C92 C 0.8537(7) 0.8563(8) 0.4677(4) 0.050(2) Uani 1 1 d . . . . .
H92A H 0.863767 0.811001 0.435229 0.060 Uiso 1 1 calc R U . . .
H92B H 0.783499 0.894933 0.463968 0.060 Uiso 1 1 calc R U . . .
O1 O 0.2070(4) 0.5964(4) 0.54012(18) 0.0238(11) Uani 1 1 d . . . . .
N5 N 0.6311(5) 0.2268(5) 0.3589(2) 0.0249(14) Uani 1 1 d . . . . .
N6 N 0.6800(4) 0.0735(5) 0.4257(2) 0.0235(14) Uani 1 1 d . . . . .
N7 N 0.6499(4) -0.0320(5) 0.5197(2) 0.0233(14) Uani 1 1 d . . . . .
N8 N 0.5674(4) -0.0308(5) 0.5990(2) 0.0236(13) Uani 1 1 d . . . . .
C1 C 0.4047(6) 0.6931(8) 0.2275(3) 0.036(2) Uani 1 1 d . . . . .
H1A H 0.329464 0.684352 0.229211 0.054 Uiso 1 1 calc R U . . .
H1B H 0.418087 0.719471 0.192625 0.054 Uiso 1 1 calc R U . . .
H1C H 0.432285 0.756882 0.252538 0.054 Uiso 1 1 calc R U . . .
C2 C 0.4575(6) 0.5671(7) 0.2401(3) 0.0284(17) Uani 1 1 d . . . . .
C4 C 0.5758(6) 0.5822(8) 0.2322(3) 0.0335(19) Uani 1 1 d . . . . .
H4A H 0.582614 0.622429 0.198756 0.050 Uiso 1 1 calc R U . . .
H4B H 0.608876 0.498712 0.233012 0.050 Uiso 1 1 calc R U . . .
H4C H 0.609718 0.634867 0.259925 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4083(6) 0.4650(7) 0.2031(3) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.444748 0.384510 0.209905 0.055 Uiso 1 1 calc R U . . .
H3B H 0.414235 0.490753 0.167276 0.055 Uiso 1 1 calc R U . . .
H3C H 0.334692 0.454799 0.208522 0.055 Uiso 1 1 calc R U . . .
C47 C 0.4460(6) 0.5251(7) 0.2955(3) 0.0259(17) Uani 1 1 d . . . . .
C5 C 0.3716(5) 0.5748(7) 0.3252(3) 0.0252(16) Uani 1 1 d . . . . .
H5 H 0.328246 0.640827 0.310644 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3566(5) 0.5338(7) 0.3749(3) 0.0223(16) Uani 1 1 d . . . . .
C7 C 0.2835(5) 0.5932(6) 0.4066(3) 0.0244(16) Uani 1 1 d . . . . .
C8 C 0.2281(5) 0.7029(7) 0.3889(3) 0.0257(17) Uani 1 1 d . . . . .
H8 H 0.235436 0.733599 0.355078 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1639(6) 0.7661(7) 0.4194(3) 0.0282(17) Uani 1 1 d . . . . .
H9 H 0.125228 0.837328 0.406159 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1558(5) 0.7258(7) 0.4697(3) 0.0266(17) Uani 1 1 d . . . . .
H10 H 0.113979 0.770970 0.491606 0.032 Uiso 1 1 calc R U . . .
C11 C 0.2091(5) 0.6197(6) 0.4871(3) 0.0243(16) Uani 1 1 d . . . . .
C12 C 0.2706(5) 0.5456(7) 0.4567(3) 0.0222(16) Uani 1 1 d . . . . .
C13 C 0.3275(5) 0.4319(6) 0.4767(3) 0.0212(16) Uani 1 1 d . . . . .
C14 C 0.4082(5) 0.3850(6) 0.4474(3) 0.0187(15) Uani 1 1 d . . . . .
C15 C 0.4208(5) 0.4347(6) 0.3968(3) 0.0217(16) Uani 1 1 d . . . . .
C16 C 0.4964(5) 0.3816(6) 0.3667(3) 0.0220(16) Uani 1 1 d . . . . .
C17 C 0.5088(5) 0.4280(7) 0.3178(3) 0.0274(17) Uani 1 1 d . . . . .
H17 H 0.561297 0.392816 0.298970 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5603(5) 0.2762(6) 0.3877(3) 0.0224(16) Uani 1 1 d . . . . .
C19 C 0.5455(5) 0.2290(6) 0.4366(3) 0.0204(15) Uani 1 1 d . . . . .
C20 C 0.4696(5) 0.2822(6) 0.4669(3) 0.0199(15) Uani 1 1 d . . . . .
C21 C 0.4578(5) 0.2325(6) 0.5160(3) 0.0183(15) Uani 1 1 d . . . . .
C22 C 0.3796(5) 0.2782(6) 0.5457(3) 0.0207(15) Uani 1 1 d . . . . .
C23 C 0.3063(5) 0.3667(6) 0.5221(3) 0.0214(15) Uani 1 1 d . . . . .
C24 C 0.2009(5) 0.3711(7) 0.5403(3) 0.0223(15) Uani 1 1 d . . . . .
C25 C 0.1530(5) 0.4853(7) 0.5491(3) 0.0231(16) Uani 1 1 d . . . . .
C26 C 0.0573(5) 0.4928(7) 0.5680(3) 0.0262(17) Uani 1 1 d . . . . .
H26 H 0.027556 0.572657 0.574511 0.031 Uiso 1 1 calc R U . . .
C27 C 0.0051(6) 0.3823(8) 0.5774(3) 0.0303(18) Uani 1 1 d . . . . .
H27 H -0.061036 0.385349 0.590525 0.036 Uiso 1 1 calc R U . . .
C28 C 0.0505(5) 0.2665(7) 0.5675(3) 0.0266(17) Uani 1 1 d . . . . .
H28 H 0.014336 0.190469 0.573494 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1465(5) 0.2606(7) 0.5492(3) 0.0260(17) Uani 1 1 d . . . . .
H29 H 0.176074 0.180703 0.542537 0.031 Uiso 1 1 calc R U . . .
C30 C 0.6074(5) 0.1251(6) 0.4542(3) 0.0207(15) Uani 1 1 d . . . . .
C31 C 0.6869(5) 0.1278(7) 0.3799(3) 0.0258(17) Uani 1 1 d . . . . .
H31 H 0.737043 0.092912 0.359537 0.031 Uiso 1 1 calc R U . . .
C32 C 0.5931(5) 0.0710(6) 0.5042(3) 0.0208(15) Uani 1 1 d . . . . .
C33 C 0.5221(5) 0.1274(7) 0.5344(3) 0.0216(16) Uani 1 1 d . . . . .
C34 C 0.5115(5) 0.0724(6) 0.5829(3) 0.0206(15) Uani 1 1 d . . . . .
C35 C 0.4431(5) 0.1319(6) 0.6173(3) 0.0211(16) Uani 1 1 d . . . . .
C36 C 0.3803(5) 0.2337(6) 0.5995(3) 0.0219(15) Uani 1 1 d . . . . .
C37 C 0.3288(5) 0.2994(7) 0.6367(3) 0.0258(17) Uani 1 1 d . . . . .
H37 H 0.286959 0.370628 0.626450 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3379(5) 0.2621(6) 0.6880(3) 0.0234(16) Uani 1 1 d . . . . .
H38 H 0.302544 0.308946 0.712086 0.028 Uiso 1 1 calc R U . . .
C39 C 0.3985(6) 0.1563(7) 0.7054(3) 0.0249(16) Uani 1 1 d . . . . .
C40 C 0.4495(6) 0.0932(7) 0.6690(3) 0.0254(17) Uani 1 1 d . . . . .
H40 H 0.490379 0.021103 0.679230 0.030 Uiso 1 1 calc R U . . .
C41 C 0.4148(6) 0.1182(7) 0.7626(3) 0.0296(17) Uani 1 1 d . . . . .
C42 C 0.4106(7) -0.0262(8) 0.7686(3) 0.042(2) Uani 1 1 d . . . . .
H42A H 0.343913 -0.057837 0.752409 0.064 Uiso 1 1 calc R U . . .
H42B H 0.417662 -0.048165 0.805406 0.064 Uiso 1 1 calc R U . . .
H42C H 0.467673 -0.064800 0.751836 0.064 Uiso 1 1 calc R U . . .
C43 C 0.5215(8) 0.1624(11) 0.7854(4) 0.067(3) Uani 1 1 d . . . . .
H43A H 0.574971 0.127696 0.765127 0.100 Uiso 1 1 calc R U . . .
H43B H 0.533992 0.133129 0.821248 0.100 Uiso 1 1 calc R U . . .
H43C H 0.524278 0.255012 0.784609 0.100 Uiso 1 1 calc R U . . .
C44 C 0.3338(8) 0.1741(9) 0.7943(3) 0.057(3) Uani 1 1 d . . . . .
H44A H 0.340084 0.266450 0.794647 0.085 Uiso 1 1 calc R U . . .
H44B H 0.344670 0.141940 0.829786 0.085 Uiso 1 1 calc R U . . .
H44C H 0.264156 0.150103 0.779062 0.085 Uiso 1 1 calc R U . . .
C45 C 0.6322(5) -0.0752(6) 0.5664(3) 0.0243(16) Uani 1 1 d . . . . .
H45 H 0.671136 -0.147817 0.577846 0.029 Uiso 1 1 calc R U . . .
O2 O 0.5684(4) 0.3744(4) 0.65199(19) 0.0247(11) Uani 1 1 d . . . . .
N1 N 0.2767(4) 0.9932(5) 0.5152(2) 0.0239(14) Uani 1 1 d . . . . .
N2 N 0.3558(4) 0.9882(5) 0.4357(2) 0.0230(14) Uani 1 1 d . . . . .
N3 N 0.4938(4) 0.8804(5) 0.3735(2) 0.0238(14) Uani 1 1 d . . . . .
N4 N 0.6288(5) 0.7306(6) 0.3606(2) 0.0271(14) Uani 1 1 d . . . . .
C00U C 0.4109(5) 0.8846(7) 0.4528(3) 0.0224(16) Uani 1 1 d . . . . .
C01I C 0.2923(5) 1.0346(7) 0.4673(3) 0.0247(17) Uani 1 1 d . . . . .
H01I H 0.252436 1.105856 0.455092 0.030 Uiso 1 1 calc R U . . .
C46 C 0.5648(5) 0.8282(7) 0.3467(3) 0.0248(16) Uani 1 1 d . . . . .
H46 H 0.571488 0.863931 0.313695 0.030 Uiso 1 1 calc R U . . .
C76 C 0.4837(5) 0.8296(7) 0.4205(3) 0.0234(16) Uani 1 1 d . . . . .
C48 C 0.5454(5) 0.7280(6) 0.4393(3) 0.0198(15) Uani 1 1 d . . . . .
C49 C 0.6176(5) 0.6796(7) 0.4072(3) 0.0229(16) Uani 1 1 d . . . . .
C50 C 0.6842(5) 0.5750(7) 0.4255(3) 0.0234(16) Uani 1 1 d . . . . .
C51 C 0.6736(5) 0.5206(6) 0.4746(3) 0.0215(15) Uani 1 1 d . . . . .
C52 C 0.7398(5) 0.4213(7) 0.4909(3) 0.0227(16) Uani 1 1 d . . . . .
C53 C 0.8166(5) 0.3810(7) 0.4599(3) 0.0283(17) Uani 1 1 d . . . . .
H53 H 0.861917 0.314571 0.472164 0.034 Uiso 1 1 calc R U . . .
C54 C 0.8292(5) 0.4339(7) 0.4121(3) 0.0251(16) Uani 1 1 d . . . . .
C55 C 0.7612(5) 0.5314(7) 0.3953(3) 0.0239(16) Uani 1 1 d . . . . .
H55 H 0.767328 0.569150 0.362526 0.029 Uiso 1 1 calc R U . . .
C56 C 0.9150(6) 0.3955(7) 0.3786(3) 0.0305(18) Uani 1 1 d . . . . .
C57 C 0.9722(7) 0.2766(8) 0.3990(3) 0.044(2) Uani 1 1 d . . . . .
H57A H 1.004489 0.292029 0.434133 0.066 Uiso 1 1 calc R U . . .
H57B H 1.026235 0.254889 0.376480 0.066 Uiso 1 1 calc R U . . .
H57C H 0.922682 0.206428 0.399492 0.066 Uiso 1 1 calc R U . . .
C58 C 0.8715(6) 0.3736(7) 0.3228(3) 0.0334(19) Uani 1 1 d . . . . .
H58A H 0.818060 0.307516 0.321597 0.050 Uiso 1 1 calc R U . . .
H58B H 0.927762 0.347027 0.302507 0.050 Uiso 1 1 calc R U . . .
H58C H 0.840570 0.452212 0.308474 0.050 Uiso 1 1 calc R U . . .
C59 C 0.9946(6) 0.5046(8) 0.3802(4) 0.042(2) Uani 1 1 d . . . . .
H59A H 0.959718 0.582092 0.367122 0.062 Uiso 1 1 calc R U . . .
H59B H 1.050215 0.483006 0.358589 0.062 Uiso 1 1 calc R U . . .
H59C H 1.024533 0.517996 0.415884 0.062 Uiso 1 1 calc R U . . .
C60 C 0.3329(5) 0.8915(6) 0.5321(3) 0.0217(16) Uani 1 1 d . . . . .
C61 C 0.3174(5) 0.8402(6) 0.5827(3) 0.0214(16) Uani 1 1 d . . . . .
C62 C 0.3803(5) 0.7384(6) 0.6026(3) 0.0208(15) Uani 1 1 d . . . . .
C63 C 0.4616(5) 0.6855(6) 0.5732(3) 0.0203(15) Uani 1 1 d . . . . .
C64 C 0.4027(5) 0.8320(6) 0.5018(3) 0.0185(15) Uani 1 1 d . . . . .
C65 C 0.4642(5) 0.7271(6) 0.5209(3) 0.0196(15) Uani 1 1 d . . . . .
C66 C 0.5354(5) 0.6732(6) 0.4897(3) 0.0194(15) Uani 1 1 d . . . . .
C67 C 0.5999(5) 0.5707(6) 0.5077(3) 0.0190(15) Uani 1 1 d . . . . .
C68 C 0.5393(5) 0.5982(6) 0.5927(3) 0.0214(16) Uani 1 1 d . . . . .
C69 C 0.5979(5) 0.5275(6) 0.5591(3) 0.0214(15) Uani 1 1 d . . . . .
C70 C 0.6577(5) 0.4140(6) 0.5749(3) 0.0217(16) Uani 1 1 d . . . . .
C71 C 0.7253(5) 0.3603(6) 0.5405(3) 0.0213(16) Uani 1 1 d . . . . .
C72 C 0.7783(5) 0.2442(7) 0.5544(3) 0.0264(17) Uani 1 1 d . . . . .
H72 H 0.822743 0.208337 0.531280 0.032 Uiso 1 1 calc R U . . .
C73 C 0.7670(5) 0.1841(7) 0.5996(3) 0.0271(17) Uani 1 1 d . . . . .
H73 H 0.805130 0.109243 0.608683 0.033 Uiso 1 1 calc R U . . .
C74 C 0.6987(5) 0.2337(7) 0.6325(3) 0.0278(17) Uani 1 1 d . . . . .
H74 H 0.689745 0.192367 0.664160 0.033 Uiso 1 1 calc R U . . .
C75 C 0.6440(5) 0.3424(7) 0.6194(3) 0.0239(16) Uani 1 1 d . . . . .
C77 C 0.6216(6) 0.4893(7) 0.7301(3) 0.0244(16) Uani 1 1 d . . . . .
H77 H 0.632215 0.411701 0.748247 0.029 Uiso 1 1 calc R U . . .
C78 C 0.6390(6) 0.6019(7) 0.7554(3) 0.0293(17) Uani 1 1 d . . . . .
H78 H 0.660301 0.603256 0.791362 0.035 Uiso 1 1 calc R U . . .
C79 C 0.6249(6) 0.7155(7) 0.7275(3) 0.0271(17) Uani 1 1 d . . . . .
H79 H 0.638165 0.794159 0.744527 0.032 Uiso 1 1 calc R U . . .
C80 C 0.5918(5) 0.7132(6) 0.6751(3) 0.0231(16) Uani 1 1 d . . . . .
H80 H 0.582035 0.790588 0.656726 0.028 Uiso 1 1 calc R U . . .
C81 C 0.5727(5) 0.5997(6) 0.6492(3) 0.0226(16) Uani 1 1 d . . . . .
C82 C 0.5885(5) 0.4890(6) 0.6778(3) 0.0214(15) Uani 1 1 d . . . . .
C83 C 0.3513(5) 0.6823(7) 0.6488(3) 0.0238(16) Uani 1 1 d . . . . .
H83 H 0.388941 0.611273 0.663101 0.029 Uiso 1 1 calc R U . . .
C84 C 0.2690(5) 0.7298(7) 0.6732(3) 0.0254(17) Uani 1 1 d . . . . .
H84 H 0.251837 0.690454 0.704112 0.030 Uiso 1 1 calc R U . . .
C85 C 0.2094(5) 0.8344(7) 0.6539(3) 0.0254(17) Uani 1 1 d . . . . .
C86 C 0.2360(5) 0.8870(7) 0.6088(3) 0.0238(16) Uani 1 1 d . . . . .
H86 H 0.197574 0.957740 0.594864 0.029 Uiso 1 1 calc R U . . .
C87 C 0.1138(5) 0.8859(7) 0.6791(3) 0.0271(17) Uani 1 1 d . . . . .
C88 C 0.1075(6) 0.8323(8) 0.7331(3) 0.036(2) Uani 1 1 d . . . . .
H88A H 0.100029 0.740191 0.731090 0.055 Uiso 1 1 calc R U . . .
H88B H 0.047229 0.868629 0.748038 0.055 Uiso 1 1 calc R U . . .
H88C H 0.171194 0.853686 0.755048 0.055 Uiso 1 1 calc R U . . .
C89 C 0.1190(7) 1.0301(7) 0.6826(4) 0.042(2) Uani 1 1 d . . . . .
H89A H 0.184589 1.055468 0.701941 0.063 Uiso 1 1 calc R U . . .
H89B H 0.060402 1.061468 0.700292 0.063 Uiso 1 1 calc R U . . .
H89C H 0.115186 1.065947 0.647667 0.063 Uiso 1 1 calc R U . . .
C90 C 0.0160(6) 0.8471(10) 0.6446(3) 0.048(2) Uani 1 1 d . . . . .
H90A H 0.014533 0.891356 0.611380 0.072 Uiso 1 1 calc R U . . .
H90B H -0.046031 0.869617 0.661534 0.072 Uiso 1 1 calc R U . . .
H90C H 0.017013 0.755619 0.638694 0.072 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 C91 1.733(9) . ?
Cl2 C91 1.774(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
Cl3 C92 1.756(9) . ?
Cl4 C92 1.765(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
O1 C11 1.402(8) . ?
O1 C25 1.396(8) . ?
N5 C18 1.343(8) . ?
N5 C31 1.356(9) . ?
N6 C30 1.364(8) . ?
N6 C31 1.332(9) . ?
N7 C32 1.353(9) . ?
N7 C45 1.336(9) . ?
N8 C34 1.352(9) . ?
N8 C45 1.333(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.519(10) . ?
C2 C4 1.567(10) . ?
C2 C3 1.542(11) . ?
C2 C47 1.528(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C47 C5 1.392(10) . ?
C47 C17 1.399(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(10) . ?
C6 C7 1.455(10) . ?
C6 C15 1.421(10) . ?
C7 C8 1.417(10) . ?
C7 C12 1.421(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(10) . ?
C11 C12 1.411(10) . ?
C12 C13 1.476(9) . ?
C13 C14 1.436(9) . ?
C13 C23 1.416(10) . ?
C14 C15 1.439(9) . ?
C14 C20 1.411(9) . ?
C15 C16 1.424(9) . ?
C16 C17 1.385(10) . ?
C16 C18 1.460(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(9) . ?
C19 C20 1.429(9) . ?
C19 C30 1.408(9) . ?
C20 C21 1.404(9) . ?
C21 C22 1.414(9) . ?
C21 C33 1.441(9) . ?
C22 C23 1.427(10) . ?
C22 C36 1.474(10) . ?
C23 C24 1.483(9) . ?
C24 C25 1.385(9) . ?
C24 C29 1.395(10) . ?
C25 C26 1.375(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(9) . ?
C29 H29 0.9500 . ?
C30 C32 1.447(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.398(9) . ?
C33 C34 1.406(10) . ?
C34 C35 1.457(9) . ?
C35 C36 1.399(10) . ?
C35 C40 1.400(10) . ?
C36 C37 1.410(9) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.415(10) . ?
C39 C40 1.378(10) . ?
C39 C41 1.535(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.536(11) . ?
C41 C43 1.519(12) . ?
C41 C44 1.513(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 0.9500 . ?
O2 C75 1.395(8) . ?
O2 C82 1.397(8) . ?
N1 C01I 1.353(9) . ?
N1 C60 1.348(9) . ?
N2 C00U 1.357(9) . ?
N2 C01I 1.310(8) . ?
N3 C46 1.324(9) . ?
N3 C76 1.351(9) . ?
N4 C46 1.349(9) . ?
N4 C49 1.348(9) . ?
C00U C76 1.443(9) . ?
C00U C64 1.402(10) . ?
C01I H01I 0.9500 . ?
C46 H46 0.9500 . ?
C76 C48 1.397(10) . ?
C48 C49 1.405(9) . ?
C48 C66 1.450(9) . ?
C49 C50 1.452(10) . ?
C50 C51 1.420(10) . ?
C50 C55 1.403(9) . ?
C51 C52 1.394(10) . ?
C51 C67 1.443(9) . ?
C52 C53 1.402(10) . ?
C52 C71 1.471(10) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(10) . ?
C54 C55 1.396(10) . ?
C54 C56 1.528(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.527(11) . ?
C56 C58 1.522(11) . ?
C56 C59 1.543(11) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.454(9) . ?
C60 C64 1.402(9) . ?
C61 C62 1.416(10) . ?
C61 C86 1.396(10) . ?
C62 C63 1.466(9) . ?
C62 C83 1.423(9) . ?
C63 C65 1.433(9) . ?
C63 C68 1.420(9) . ?
C64 C65 1.426(9) . ?
C65 C66 1.404(9) . ?
C66 C67 1.418(9) . ?
C67 C69 1.416(10) . ?
C68 C69 1.422(9) . ?
C68 C81 1.489(10) . ?
C69 C70 1.465(9) . ?
C70 C71 1.426(9) . ?
C70 C75 1.407(10) . ?
C71 C72 1.434(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.356(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.387(10) . ?
C74 H74 0.9500 . ?
C74 C75 1.375(10) . ?
C77 H77 0.9500 . ?
C77 C78 1.368(10) . ?
C77 C82 1.384(10) . ?
C78 H78 0.9500 . ?
C78 C79 1.407(10) . ?
C79 H79 0.9500 . ?
C79 C80 1.387(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.387(10) . ?
C81 C82 1.392(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(9) . ?
C84 H84 0.9500 . ?
C84 C85 1.410(10) . ?
C85 C86 1.371(9) . ?
C85 C87 1.551(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.524(10) . ?
C87 C89 1.528(10) . ?
C87 C90 1.532(11) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C91 Cl2 112.3(6) . . ?
Cl1 C91 H91A 109.1 . . ?
Cl1 C91 H91B 109.1 . . ?
Cl2 C91 H91A 109.1 . . ?
Cl2 C91 H91B 109.1 . . ?
H91A C91 H91B 107.9 . . ?
Cl3 C92 Cl4 110.6(5) . . ?
Cl3 C92 H92A 109.5 . . ?
Cl3 C92 H92B 109.5 . . ?
Cl4 C92 H92A 109.5 . . ?
Cl4 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C25 O1 C11 111.6(5) . . ?
C18 N5 C31 116.0(6) . . ?
C31 N6 C30 115.0(6) . . ?
C45 N7 C32 114.3(6) . . ?
C45 N8 C34 115.9(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C4 107.7(6) . . ?
C1 C2 C3 109.3(6) . . ?
C1 C2 C47 112.1(6) . . ?
C3 C2 C4 109.7(6) . . ?
C47 C2 C4 109.8(6) . . ?
C47 C2 C3 108.3(6) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C47 C2 123.2(6) . . ?
C5 C47 C17 116.7(6) . . ?
C17 C47 C2 120.0(6) . . ?
C47 C5 H5 117.9 . . ?
C47 C5 C6 124.2(7) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C7 123.1(7) . . ?
C5 C6 C15 118.3(6) . . ?
C15 C6 C7 118.4(6) . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 C12 119.2(6) . . ?
C12 C7 C6 120.4(6) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(7) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(7) . . ?
C11 C10 H10 120.6 . . ?
O1 C11 C12 121.2(6) . . ?
C10 C11 O1 114.3(6) . . ?
C10 C11 C12 124.1(7) . . ?
C7 C12 C13 120.8(6) . . ?
C11 C12 C7 116.1(6) . . ?
C11 C12 C13 122.9(6) . . ?
C14 C13 C12 117.2(6) . . ?
C23 C13 C12 124.0(6) . . ?
C23 C13 C14 118.8(6) . . ?
C13 C14 C15 120.7(6) . . ?
C20 C14 C13 119.2(6) . . ?
C20 C14 C15 119.9(6) . . ?
C6 C15 C14 121.5(6) . . ?
C6 C15 C16 118.3(6) . . ?
C16 C15 C14 120.2(6) . . ?
C15 C16 C18 119.1(6) . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 C18 120.2(6) . . ?
C47 C17 H17 119.1 . . ?
C16 C17 C47 121.8(6) . . ?
C16 C17 H17 119.1 . . ?
N5 C18 C16 118.5(6) . . ?
N5 C18 C19 122.0(6) . . ?
C19 C18 C16 119.5(6) . . ?
C18 C19 C20 121.4(6) . . ?
C18 C19 C30 116.8(6) . . ?
C30 C19 C20 121.7(6) . . ?
C14 C20 C19 119.8(6) . . ?
C21 C20 C14 120.5(6) . . ?
C21 C20 C19 119.6(6) . . ?
C20 C21 C22 121.0(6) . . ?
C20 C21 C33 118.8(6) . . ?
C22 C21 C33 120.0(6) . . ?
C21 C22 C23 117.9(6) . . ?
C21 C22 C36 118.0(6) . . ?
C23 C22 C36 124.1(6) . . ?
C13 C23 C22 120.3(6) . . ?
C13 C23 C24 120.5(6) . . ?
C22 C23 C24 118.2(6) . . ?
C25 C24 C23 121.2(6) . . ?
C25 C24 C29 117.6(6) . . ?
C29 C24 C23 121.2(6) . . ?
C24 C25 O1 117.9(6) . . ?
C26 C25 O1 119.4(6) . . ?
C26 C25 C24 122.6(7) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.3(7) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(7) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.4(7) . . ?
C28 C29 H29 119.8 . . ?
N6 C30 C19 122.2(6) . . ?
N6 C30 C32 118.9(6) . . ?
C19 C30 C32 118.8(6) . . ?
N5 C31 H31 116.0 . . ?
N6 C31 N5 127.9(6) . . ?
N6 C31 H31 116.0 . . ?
N7 C32 C30 118.4(6) . . ?
N7 C32 C33 122.7(6) . . ?
C33 C32 C30 119.0(6) . . ?
C32 C33 C21 121.9(6) . . ?
C32 C33 C34 117.0(6) . . ?
C34 C33 C21 120.9(6) . . ?
N8 C34 C33 121.0(6) . . ?
N8 C34 C35 119.7(6) . . ?
C33 C34 C35 119.2(6) . . ?
C36 C35 C34 119.7(6) . . ?
C36 C35 C40 121.4(6) . . ?
C40 C35 C34 118.6(6) . . ?
C35 C36 C22 120.6(6) . . ?
C35 C36 C37 116.6(6) . . ?
C37 C36 C22 122.3(6) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.3(7) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.9(6) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C41 122.6(6) . . ?
C40 C39 C38 116.6(6) . . ?
C40 C39 C41 120.6(7) . . ?
C35 C40 H40 119.0 . . ?
C39 C40 C35 122.1(7) . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C39 110.9(6) . . ?
C43 C41 C39 109.4(6) . . ?
C43 C41 C42 107.8(8) . . ?
C44 C41 C39 112.8(7) . . ?
C44 C41 C42 107.5(7) . . ?
C44 C41 C43 108.3(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 H45 115.5 . . ?
N8 C45 N7 129.1(6) . . ?
N8 C45 H45 115.5 . . ?
C75 O2 C82 113.2(5) . . ?
C60 N1 C01I 115.8(6) . . ?
C01I N2 C00U 115.8(6) . . ?
C46 N3 C76 116.1(6) . . ?
C49 N4 C46 115.5(6) . . ?
N2 C00U C76 118.9(6) . . ?
N2 C00U C64 122.3(6) . . ?
C64 C00U C76 118.7(6) . . ?
N1 C01I H01I 116.1 . . ?
N2 C01I N1 127.9(7) . . ?
N2 C01I H01I 116.1 . . ?
N3 C46 N4 128.0(7) . . ?
N3 C46 H46 116.0 . . ?
N4 C46 H46 116.0 . . ?
N3 C76 C00U 119.4(6) . . ?
N3 C76 C48 121.4(6) . . ?
C48 C76 C00U 119.1(6) . . ?
C76 C48 C49 117.4(6) . . ?
C76 C48 C66 121.8(6) . . ?
C49 C48 C66 120.8(6) . . ?
N4 C49 C48 121.5(6) . . ?
N4 C49 C50 119.1(6) . . ?
C48 C49 C50 119.3(6) . . ?
C51 C50 C49 119.7(6) . . ?
C55 C50 C49 119.8(6) . . ?
C55 C50 C51 120.4(6) . . ?
C50 C51 C67 120.9(6) . . ?
C52 C51 C50 117.9(6) . . ?
C52 C51 C67 121.0(6) . . ?
C51 C52 C53 120.0(7) . . ?
C51 C52 C71 118.1(6) . . ?
C53 C52 C71 121.9(6) . . ?
C52 C53 H53 118.5 . . ?
C54 C53 C52 122.9(7) . . ?
C54 C53 H53 118.5 . . ?
C53 C54 C55 117.0(6) . . ?
C53 C54 C56 123.9(7) . . ?
C55 C54 C56 119.0(7) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 C50 121.6(7) . . ?
C54 C55 H55 119.2 . . ?
C54 C56 C57 112.0(6) . . ?
C54 C56 C59 107.7(6) . . ?
C57 C56 C59 107.9(7) . . ?
C58 C56 C54 111.3(6) . . ?
C58 C56 C57 109.1(6) . . ?
C58 C56 C59 108.8(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C60 C61 118.4(6) . . ?
N1 C60 C64 122.0(6) . . ?
C64 C60 C61 119.6(6) . . ?
C62 C61 C60 119.3(6) . . ?
C86 C61 C60 119.0(6) . . ?
C86 C61 C62 121.6(6) . . ?
C61 C62 C63 120.9(6) . . ?
C61 C62 C83 115.9(6) . . ?
C83 C62 C63 122.7(6) . . ?
C65 C63 C62 117.4(6) . . ?
C68 C63 C62 125.3(6) . . ?
C68 C63 C65 117.3(6) . . ?
C00U C64 C60 116.2(6) . . ?
C00U C64 C65 122.5(6) . . ?
C60 C64 C65 121.3(6) . . ?
C64 C65 C63 120.4(6) . . ?
C66 C65 C63 120.0(6) . . ?
C66 C65 C64 119.2(6) . . ?
C65 C66 C48 118.7(6) . . ?
C65 C66 C67 121.1(6) . . ?
C67 C66 C48 120.2(6) . . ?
C66 C67 C51 119.0(6) . . ?
C69 C67 C51 121.2(6) . . ?
C69 C67 C66 119.6(6) . . ?
C63 C68 C69 121.4(6) . . ?
C63 C68 C81 118.2(6) . . ?
C69 C68 C81 119.4(6) . . ?
C67 C69 C68 118.1(6) . . ?
C67 C69 C70 118.1(6) . . ?
C68 C69 C70 123.8(6) . . ?
C71 C70 C69 119.3(6) . . ?
C75 C70 C69 124.5(6) . . ?
C75 C70 C71 115.7(6) . . ?
C70 C71 C52 120.8(6) . . ?
C70 C71 C72 119.3(6) . . ?
C72 C71 C52 119.9(6) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 C71 122.0(7) . . ?
C73 C72 H72 119.0 . . ?
C72 C73 H73 120.5 . . ?
C72 C73 C74 118.9(7) . . ?
C74 C73 H73 120.5 . . ?
C73 C74 H74 119.8 . . ?
C75 C74 C73 120.4(7) . . ?
C75 C74 H74 119.8 . . ?
O2 C75 C70 121.4(6) . . ?
C74 C75 O2 115.1(6) . . ?
C74 C75 C70 123.4(6) . . ?
C78 C77 H77 120.2 . . ?
C78 C77 C82 119.6(7) . . ?
C82 C77 H77 120.2 . . ?
C77 C78 H78 120.4 . . ?
C77 C78 C79 119.3(7) . . ?
C79 C78 H78 120.4 . . ?
C78 C79 H79 119.9 . . ?
C80 C79 C78 120.2(7) . . ?
C80 C79 H79 119.9 . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.1(7) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 C68 120.7(6) . . ?
C80 C81 C82 117.2(6) . . ?
C82 C81 C68 122.1(6) . . ?
C77 C82 O2 119.9(6) . . ?
C77 C82 C81 122.6(7) . . ?
C81 C82 O2 117.5(6) . . ?
C62 C83 H83 119.6 . . ?
C84 C83 C62 120.8(7) . . ?
C84 C83 H83 119.6 . . ?
C83 C84 H84 118.7 . . ?
C83 C84 C85 122.6(6) . . ?
C85 C84 H84 118.7 . . ?
C84 C85 C87 123.7(6) . . ?
C86 C85 C84 116.7(6) . . ?
C86 C85 C87 119.6(7) . . ?
C61 C86 H86 118.8 . . ?
C85 C86 C61 122.3(7) . . ?
C85 C86 H86 118.8 . . ?
C88 C87 C85 111.9(6) . . ?
C88 C87 C89 108.9(6) . . ?
C88 C87 C90 109.1(6) . . ?
C89 C87 C85 110.1(6) . . ?
C89 C87 C90 109.3(7) . . ?
C90 C87 C85 107.6(6) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

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
O1 C11 C12 C7 -167.5(6) . . . . ?
O1 C11 C12 C13 6.6(10) . . . . ?
O1 C25 C26 C27 -179.1(7) . . . . ?
N5 C18 C19 C20 -179.8(6) . . . . ?
N5 C18 C19 C30 -1.0(10) . . . . ?
N6 C30 C32 N7 -2.5(10) . . . . ?
N6 C30 C32 C33 177.1(6) . . . . ?
N7 C32 C33 C21 -176.3(6) . . . . ?
N7 C32 C33 C34 0.2(10) . . . . ?
N8 C34 C35 C36 -176.0(6) . . . . ?
N8 C34 C35 C40 10.1(10) . . . . ?
C1 C2 C47 C5 17.9(10) . . . . ?
C1 C2 C47 C17 -165.2(7) . . . . ?
C2 C47 C5 C6 176.9(7) . . . . ?
C2 C47 C17 C16 -175.9(7) . . . . ?
C4 C2 C47 C5 137.6(7) . . . . ?
C4 C2 C47 C17 -45.5(9) . . . . ?
C3 C2 C47 C5 -102.7(8) . . . . ?
C3 C2 C47 C17 74.2(8) . . . . ?
C47 C5 C6 C7 175.4(7) . . . . ?
C47 C5 C6 C15 -0.3(11) . . . . ?
C5 C47 C17 C16 1.2(11) . . . . ?
C5 C6 C7 C8 -4.1(11) . . . . ?
C5 C6 C7 C12 179.0(7) . . . . ?
C5 C6 C15 C14 -178.3(6) . . . . ?
C5 C6 C15 C16 -0.6(10) . . . . ?
C6 C7 C8 C9 -175.5(7) . . . . ?
C6 C7 C12 C11 171.6(6) . . . . ?
C6 C7 C12 C13 -2.7(10) . . . . ?
C6 C15 C16 C17 1.7(10) . . . . ?
C6 C15 C16 C18 -177.5(6) . . . . ?
C7 C6 C15 C14 5.8(10) . . . . ?
C7 C6 C15 C16 -176.5(6) . . . . ?
C7 C8 C9 C10 2.8(11) . . . . ?
C7 C12 C13 C14 10.2(9) . . . . ?
C7 C12 C13 C23 -169.0(7) . . . . ?
C8 C7 C12 C11 -5.4(10) . . . . ?
C8 C7 C12 C13 -179.6(6) . . . . ?
C8 C9 C10 C11 -2.7(11) . . . . ?
C9 C10 C11 O1 172.0(6) . . . . ?
C9 C10 C11 C12 -1.6(11) . . . . ?
C10 C11 C12 C7 5.7(10) . . . . ?
C10 C11 C12 C13 179.8(6) . . . . ?
C11 O1 C25 C24 73.6(8) . . . . ?
C11 O1 C25 C26 -109.1(7) . . . . ?
C11 C12 C13 C14 -163.7(6) . . . . ?
C11 C12 C13 C23 17.1(11) . . . . ?
C12 C7 C8 C9 1.5(10) . . . . ?
C12 C13 C14 C15 -9.8(9) . . . . ?
C12 C13 C14 C20 175.5(6) . . . . ?
C12 C13 C23 C22 -164.5(6) . . . . ?
C12 C13 C23 C24 26.7(10) . . . . ?
C13 C14 C15 C6 2.0(10) . . . . ?
C13 C14 C15 C16 -175.7(6) . . . . ?
C13 C14 C20 C19 175.8(6) . . . . ?
C13 C14 C20 C21 -5.0(10) . . . . ?
C13 C23 C24 C25 -54.7(10) . . . . ?
C13 C23 C24 C29 125.1(8) . . . . ?
C14 C13 C23 C22 16.3(10) . . . . ?
C14 C13 C23 C24 -152.5(6) . . . . ?
C14 C15 C16 C17 179.5(6) . . . . ?
C14 C15 C16 C18 0.3(10) . . . . ?
C14 C20 C21 C22 4.4(10) . . . . ?
C14 C20 C21 C33 180.0(6) . . . . ?
C15 C6 C7 C8 171.6(6) . . . . ?
C15 C6 C7 C12 -5.4(10) . . . . ?
C15 C14 C20 C19 1.0(10) . . . . ?
C15 C14 C20 C21 -179.7(6) . . . . ?
C15 C16 C17 C47 -2.1(11) . . . . ?
C15 C16 C18 N5 179.8(6) . . . . ?
C15 C16 C18 C19 0.5(10) . . . . ?
C16 C18 C19 C20 -0.5(10) . . . . ?
C16 C18 C19 C30 178.3(6) . . . . ?
C17 C47 C5 C6 0.0(11) . . . . ?
C17 C16 C18 N5 0.6(10) . . . . ?
C17 C16 C18 C19 -178.7(7) . . . . ?
C18 N5 C31 N6 0.1(11) . . . . ?
C18 C16 C17 C47 177.2(7) . . . . ?
C18 C19 C20 C14 -0.3(10) . . . . ?
C18 C19 C20 C21 -179.5(6) . . . . ?
C18 C19 C30 N6 1.2(10) . . . . ?
C18 C19 C30 C32 -178.6(6) . . . . ?
C19 C20 C21 C22 -176.4(6) . . . . ?
C19 C20 C21 C33 -0.8(9) . . . . ?
C19 C30 C32 N7 177.3(6) . . . . ?
C19 C30 C32 C33 -3.1(10) . . . . ?
C20 C14 C15 C6 176.7(6) . . . . ?
C20 C14 C15 C16 -1.0(10) . . . . ?
C20 C19 C30 N6 180.0(6) . . . . ?
C20 C19 C30 C32 0.2(10) . . . . ?
C20 C21 C22 C23 6.4(10) . . . . ?
C20 C21 C22 C36 -172.2(6) . . . . ?
C20 C21 C33 C32 -2.2(10) . . . . ?
C20 C21 C33 C34 -178.5(6) . . . . ?
C21 C22 C23 C13 -16.8(10) . . . . ?
C21 C22 C23 C24 152.2(6) . . . . ?
C21 C22 C36 C35 -12.1(10) . . . . ?
C21 C22 C36 C37 160.1(7) . . . . ?
C21 C33 C34 N8 176.2(6) . . . . ?
C21 C33 C34 C35 -7.1(10) . . . . ?
C22 C21 C33 C32 173.5(6) . . . . ?
C22 C21 C33 C34 -2.9(10) . . . . ?
C22 C23 C24 C25 136.2(7) . . . . ?
C22 C23 C24 C29 -43.9(10) . . . . ?
C22 C36 C37 C38 -174.3(6) . . . . ?
C23 C13 C14 C15 169.4(6) . . . . ?
C23 C13 C14 C20 -5.3(10) . . . . ?
C23 C22 C36 C35 169.4(6) . . . . ?
C23 C22 C36 C37 -18.4(11) . . . . ?
C23 C24 C25 O1 0.0(10) . . . . ?
C23 C24 C25 C26 -177.2(7) . . . . ?
C23 C24 C29 C28 178.1(7) . . . . ?
C24 C25 C26 C27 -1.9(11) . . . . ?
C25 O1 C11 C10 114.4(6) . . . . ?
C25 O1 C11 C12 -71.8(8) . . . . ?
C25 C24 C29 C28 -2.0(10) . . . . ?
C25 C26 C27 C28 0.0(11) . . . . ?
C26 C27 C28 C29 0.8(11) . . . . ?
C27 C28 C29 C24 0.2(11) . . . . ?
C29 C24 C25 O1 -179.9(6) . . . . ?
C29 C24 C25 C26 2.9(11) . . . . ?
C30 N6 C31 N5 0.1(11) . . . . ?
C30 C19 C20 C14 -179.0(6) . . . . ?
C30 C19 C20 C21 1.7(10) . . . . ?
C30 C32 C33 C21 4.1(10) . . . . ?
C30 C32 C33 C34 -179.4(6) . . . . ?
C31 N5 C18 C16 -178.9(6) . . . . ?
C31 N5 C18 C19 0.4(10) . . . . ?
C31 N6 C30 C19 -0.7(10) . . . . ?
C31 N6 C30 C32 179.0(6) . . . . ?
C32 N7 C45 N8 -0.3(11) . . . . ?
C32 C33 C34 N8 -0.4(10) . . . . ?
C32 C33 C34 C35 176.4(6) . . . . ?
C33 C21 C22 C23 -169.1(6) . . . . ?
C33 C21 C22 C36 12.3(9) . . . . ?
C33 C34 C35 C36 7.3(10) . . . . ?
C33 C34 C35 C40 -166.7(6) . . . . ?
C34 N8 C45 N7 0.2(11) . . . . ?
C34 C35 C36 C22 2.4(10) . . . . ?
C34 C35 C36 C37 -170.3(6) . . . . ?
C34 C35 C40 C39 170.8(6) . . . . ?
C35 C36 C37 C38 -1.8(10) . . . . ?
C36 C22 C23 C13 161.7(6) . . . . ?
C36 C22 C23 C24 -29.3(10) . . . . ?
C36 C35 C40 C39 -3.0(11) . . . . ?
C36 C37 C38 C39 -0.5(11) . . . . ?
C37 C38 C39 C40 1.1(10) . . . . ?
C37 C38 C39 C41 176.3(7) . . . . ?
C38 C39 C40 C35 0.6(10) . . . . ?
C38 C39 C41 C42 140.0(7) . . . . ?
C38 C39 C41 C43 -101.2(9) . . . . ?
C38 C39 C41 C44 19.4(10) . . . . ?
C40 C35 C36 C22 176.2(6) . . . . ?
C40 C35 C36 C37 3.5(10) . . . . ?
C40 C39 C41 C42 -44.9(9) . . . . ?
C40 C39 C41 C43 73.8(9) . . . . ?
C40 C39 C41 C44 -165.6(7) . . . . ?
C41 C39 C40 C35 -174.7(6) . . . . ?
C45 N7 C32 C30 179.7(6) . . . . ?
C45 N7 C32 C33 0.1(10) . . . . ?
C45 N8 C34 C33 0.2(10) . . . . ?
C45 N8 C34 C35 -176.5(6) . . . . ?
N1 C60 C61 C62 -176.0(6) . . . . ?
N1 C60 C61 C86 8.3(9) . . . . ?
N1 C60 C64 C00U 0.2(10) . . . . ?
N1 C60 C64 C65 177.8(6) . . . . ?
N2 C00U C76 N3 -1.5(10) . . . . ?
N2 C00U C76 C48 175.9(6) . . . . ?
N2 C00U C64 C60 0.9(10) . . . . ?
N2 C00U C64 C65 -176.7(6) . . . . ?
N3 C76 C48 C49 -0.8(10) . . . . ?
N3 C76 C48 C66 179.8(6) . . . . ?
N4 C49 C50 C51 179.8(6) . . . . ?
N4 C49 C50 C55 2.1(10) . . . . ?
C00U N2 C01I N1 1.5(11) . . . . ?
C00U C76 C48 C49 -178.2(6) . . . . ?
C00U C76 C48 C66 2.4(10) . . . . ?
C00U C64 C65 C63 173.0(6) . . . . ?
C00U C64 C65 C66 -0.5(10) . . . . ?
C01I N1 C60 C61 -178.2(6) . . . . ?
C01I N1 C60 C64 -0.4(9) . . . . ?
C01I N2 C00U C76 -178.9(6) . . . . ?
C01I N2 C00U C64 -1.6(10) . . . . ?
C46 N3 C76 C00U 177.6(6) . . . . ?
C46 N3 C76 C48 0.2(10) . . . . ?
C46 N4 C49 C48 -1.4(10) . . . . ?
C46 N4 C49 C50 -179.3(6) . . . . ?
C76 N3 C46 N4 -0.2(11) . . . . ?
C76 C00U C64 C60 178.2(6) . . . . ?
C76 C00U C64 C65 0.6(10) . . . . ?
C76 C48 C49 N4 1.4(10) . . . . ?
C76 C48 C49 C50 179.3(6) . . . . ?
C76 C48 C66 C65 -2.3(10) . . . . ?
C76 C48 C66 C67 -179.6(6) . . . . ?
C48 C49 C50 C51 1.9(10) . . . . ?
C48 C49 C50 C55 -175.7(6) . . . . ?
C48 C66 C67 C51 -1.3(9) . . . . ?
C48 C66 C67 C69 172.8(6) . . . . ?
C49 N4 C46 N3 0.9(11) . . . . ?
C49 C48 C66 C65 178.3(6) . . . . ?
C49 C48 C66 C67 1.0(10) . . . . ?
C49 C50 C51 C52 -179.3(6) . . . . ?
C49 C50 C51 C67 -2.2(10) . . . . ?
C49 C50 C55 C54 177.8(6) . . . . ?
C50 C51 C52 C53 2.3(10) . . . . ?
C50 C51 C52 C71 -176.8(6) . . . . ?
C50 C51 C67 C66 1.9(10) . . . . ?
C50 C51 C67 C69 -172.0(6) . . . . ?
C51 C50 C55 C54 0.2(10) . . . . ?
C51 C52 C53 C54 -1.5(11) . . . . ?
C51 C52 C71 C70 -10.3(10) . . . . ?
C51 C52 C71 C72 168.7(6) . . . . ?
C51 C67 C69 C68 167.1(6) . . . . ?
C51 C67 C69 C70 -11.9(9) . . . . ?
C52 C51 C67 C66 178.9(6) . . . . ?
C52 C51 C67 C69 5.0(10) . . . . ?
C52 C53 C54 C55 0.0(11) . . . . ?
C52 C53 C54 C56 177.3(7) . . . . ?
C52 C71 C72 C73 -179.6(7) . . . . ?
C53 C52 C71 C70 170.7(7) . . . . ?
C53 C52 C71 C72 -10.3(10) . . . . ?
C53 C54 C55 C50 0.6(10) . . . . ?
C53 C54 C56 C57 10.5(10) . . . . ?
C53 C54 C56 C58 132.9(8) . . . . ?
C53 C54 C56 C59 -108.0(8) . . . . ?
C55 C50 C51 C52 -1.7(10) . . . . ?
C55 C50 C51 C67 175.4(6) . . . . ?
C55 C54 C56 C57 -172.2(7) . . . . ?
C55 C54 C56 C58 -49.9(9) . . . . ?
C55 C54 C56 C59 69.3(9) . . . . ?
C56 C54 C55 C50 -176.8(6) . . . . ?
C60 N1 C01I N2 -0.5(11) . . . . ?
C60 C61 C62 C63 0.9(10) . . . . ?
C60 C61 C62 C83 -171.7(6) . . . . ?
C60 C61 C86 C85 172.9(7) . . . . ?
C60 C64 C65 C63 -4.5(10) . . . . ?
C60 C64 C65 C66 -178.0(6) . . . . ?
C61 C60 C64 C00U 178.0(6) . . . . ?
C61 C60 C64 C65 -4.3(10) . . . . ?
C61 C62 C63 C65 -9.3(10) . . . . ?
C61 C62 C63 C68 169.3(7) . . . . ?
C61 C62 C83 C84 -2.7(10) . . . . ?
C62 C61 C86 C85 -2.7(11) . . . . ?
C62 C63 C65 C64 11.1(10) . . . . ?
C62 C63 C65 C66 -175.5(6) . . . . ?
C62 C63 C68 C69 163.8(7) . . . . ?
C62 C63 C68 C81 -27.8(10) . . . . ?
C62 C83 C84 C85 0.4(11) . . . . ?
C63 C62 C83 C84 -175.1(7) . . . . ?
C63 C65 C66 C48 -172.3(6) . . . . ?
C63 C65 C66 C67 5.0(10) . . . . ?
C63 C68 C69 C67 18.2(10) . . . . ?
C63 C68 C69 C70 -163.0(6) . . . . ?
C63 C68 C81 C80 -44.3(9) . . . . ?
C63 C68 C81 C82 137.3(7) . . . . ?
C64 C00U C76 N3 -179.0(6) . . . . ?
C64 C00U C76 C48 -1.5(10) . . . . ?
C64 C60 C61 C62 6.1(10) . . . . ?
C64 C60 C61 C86 -169.6(6) . . . . ?
C64 C65 C66 C48 1.2(9) . . . . ?
C64 C65 C66 C67 178.5(6) . . . . ?
C65 C63 C68 C69 -17.5(10) . . . . ?
C65 C63 C68 C81 150.9(6) . . . . ?
C65 C66 C67 C51 -178.5(6) . . . . ?
C65 C66 C67 C69 -4.5(10) . . . . ?
C66 C48 C49 N4 -179.1(6) . . . . ?
C66 C48 C49 C50 -1.3(10) . . . . ?
C66 C67 C69 C68 -6.8(9) . . . . ?
C66 C67 C69 C70 174.3(6) . . . . ?
C67 C51 C52 C53 -174.8(6) . . . . ?
C67 C51 C52 C71 6.1(10) . . . . ?
C67 C69 C70 C71 7.6(9) . . . . ?
C67 C69 C70 C75 -163.7(7) . . . . ?
C68 C63 C65 C64 -167.7(6) . . . . ?
C68 C63 C65 C66 5.8(10) . . . . ?
C68 C69 C70 C71 -171.3(6) . . . . ?
C68 C69 C70 C75 17.4(11) . . . . ?
C68 C81 C82 O2 -2.2(9) . . . . ?
C68 C81 C82 C77 178.6(6) . . . . ?
C69 C68 C81 C80 124.4(7) . . . . ?
C69 C68 C81 C82 -54.0(9) . . . . ?
C69 C70 C71 C52 3.4(10) . . . . ?
C69 C70 C71 C72 -175.6(6) . . . . ?
C69 C70 C75 O2 1.3(11) . . . . ?
C69 C70 C75 C74 177.7(6) . . . . ?
C70 C71 C72 C73 -0.6(10) . . . . ?
C71 C52 C53 C54 177.5(7) . . . . ?
C71 C70 C75 O2 -170.2(6) . . . . ?
C71 C70 C75 C74 6.2(10) . . . . ?
C71 C72 C73 C74 2.7(11) . . . . ?
C72 C73 C74 C75 -0.3(11) . . . . ?
C73 C74 C75 O2 172.3(6) . . . . ?
C73 C74 C75 C70 -4.4(11) . . . . ?
C75 O2 C82 C77 -107.1(7) . . . . ?
C75 O2 C82 C81 73.7(7) . . . . ?
C75 C70 C71 C52 175.4(6) . . . . ?
C75 C70 C71 C72 -3.6(10) . . . . ?
C77 C78 C79 C80 1.3(11) . . . . ?
C78 C77 C82 O2 -178.6(6) . . . . ?
C78 C77 C82 C81 0.6(11) . . . . ?
C78 C79 C80 C81 -0.5(10) . . . . ?
C79 C80 C81 C68 -178.7(6) . . . . ?
C79 C80 C81 C82 -0.3(10) . . . . ?
C80 C81 C82 O2 179.4(6) . . . . ?
C80 C81 C82 C77 0.2(10) . . . . ?
C81 C68 C69 C67 -150.1(6) . . . . ?
C81 C68 C69 C70 28.8(10) . . . . ?
C82 O2 C75 C70 -66.8(8) . . . . ?
C82 O2 C75 C74 116.5(7) . . . . ?
C82 C77 C78 C79 -1.3(11) . . . . ?
C83 C62 C63 C65 162.8(6) . . . . ?
C83 C62 C63 C68 -18.6(11) . . . . ?
C83 C84 C85 C86 0.9(11) . . . . ?
C83 C84 C85 C87 177.2(7) . . . . ?
C84 C85 C86 C61 0.2(11) . . . . ?
C84 C85 C87 C88 13.7(10) . . . . ?
C84 C85 C87 C89 134.9(8) . . . . ?
C84 C85 C87 C90 -106.1(8) . . . . ?
C86 C61 C62 C63 176.4(6) . . . . ?
C86 C61 C62 C83 3.8(10) . . . . ?
C86 C85 C87 C88 -170.1(7) . . . . ?
C86 C85 C87 C89 -48.9(10) . . . . ?
C86 C85 C87 C90 70.1(9) . . . . ?
C87 C85 C86 C61 -176.2(6) . . . . ?

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

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2344510'
loop_
_audit_author_name
_audit_author_address
'Peng An'
;Yunnan University
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
_audit_creation_date             2023-05-25
_audit_creation_method           
;
FinalCif V88 by Daniel Kratzert, Freiburg 2023,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_diffrn_source_power             0.05500000000000001
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C93 H66 Cl2 N8 Se2'
_chemical_formula_moiety         '2(C46 H32 N4 Se), C H2 Cl2'
_exptl_crystal_colour_primary    orange
_chemical_formula_weight         1524.35
_chemical_melting_point          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C23, C91, C45, C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
 C23A, C45A, C91A, C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.001
3. Others
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C91A)=Sof(H91D)=Sof(H91E)=
 Sof(H91F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C13(H13), C19(H19), C20(H20), C25(H25), C27(H27), C31(H31), C47(H47),
 C54(H54), C59(H59), C65(H65), C76(H76), C81(H81), C86(H86), C2(H2), C15(H15),
 C17(H17), C29(H29), C33(H33), C34(H34), C41(H41), C57(H57), C63(H63), C66(H66),
  C67(H67), C69(H69), C71(H71), C73(H73)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C37(H37A,H37B,H37C), C43(H43A,H43B,H43C), C79(H79A,H79B,
 H79C), C85(H85A,H85B,H85C), C89(H89A,H89B,H89C), C11(H11A,H11B,H11C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C45(H45A,H45B,H45C), C83(H83A,H83B,H83C),
 C91(H91A,H91B,H91C), C23A(H23D,H23E,H23F), C91A(H91D,H91E,H91F), C45A(H45D,
 H45E,H45F)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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'

_cell_length_a                   13.9675(10)
_cell_length_b                   15.5987(11)
_cell_length_c                   17.3739(13)
_cell_angle_alpha                101.977(3)
_cell_angle_beta                 92.500(3)
_cell_angle_gamma                105.115(3)
_cell_volume                     3555.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00
_cell_measurement_reflns_used    9869
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      68.47
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5390
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0652 after correction.
The Ratio of minimum to maximum transmission is 0.7157.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.593
_shelx_estimated_absorpt_T_max   0.793
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.00
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            53367
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_theta_min         2.614
_diffrn_reflns_theta_max         68.465
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12993
_reflns_number_gt                12170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_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)+(0.0335P)²+4.6813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12993
_refine_ls_number_parameters     989
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.3639 0.7018 '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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Se01 Se 0.39448(2) 0.28941(2) 0.84144(2) 0.01785(7) Uani 1 1 d . . . . .
N1 N -0.17000(14) 0.12346(13) 0.62659(11) 0.0201(4) Uani 1 1 d . . . . .
N2 N -0.13995(14) 0.10265(13) 0.48967(12) 0.0205(4) Uani 1 1 d . . . . .
N3 N -0.01166(14) 0.08425(12) 0.37292(11) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.15130(14) 0.08312(13) 0.33522(11) 0.0182(4) Uani 1 1 d . . . . .
C1 C -0.19686(17) 0.10831(16) 0.54914(14) 0.0216(5) Uani 1 1 d . . . . .
H1 H -0.265452 0.100559 0.534541 0.026 Uiso 1 1 calc R U . . .
C3 C 0.23469(16) 0.15320(14) 0.71150(12) 0.0148(4) Uani 1 1 d . . . . .
C4 C -0.00421(16) 0.13201(14) 0.59088(13) 0.0154(4) Uani 1 1 d . . . . .
C5 C 0.45585(19) -0.02792(17) 0.27339(15) 0.0262(5) Uani 1 1 d . . . . .
H5A H 0.498381 -0.049498 0.234828 0.039 Uiso 1 1 calc R U . . .
H5B H 0.397662 -0.019548 0.245459 0.039 Uiso 1 1 calc R U . . .
H5C H 0.433667 -0.072952 0.305324 0.039 Uiso 1 1 calc R U . . .
C9 C -0.14717(18) 0.20520(17) 0.93025(14) 0.0238(5) Uani 1 1 d . . . . .
C10 C 0.43347(16) 0.15320(14) 0.53186(13) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.58100(17) 0.22557(15) 0.63030(14) 0.0196(4) Uani 1 1 d . . . . .
H13 H 0.621864 0.218702 0.588416 0.024 Uiso 1 1 calc R U . . .
C16 C 0.09911(16) 0.14334(14) 0.61411(13) 0.0148(4) Uani 1 1 d . . . . .
C18 C 0.26106(16) 0.11641(15) 0.78006(12) 0.0153(4) Uani 1 1 d . . . . .
C19 C 0.22925(19) -0.01163(17) 0.84238(14) 0.0255(5) Uani 1 1 d . . . . .
H19 H 0.195817 -0.073364 0.841243 0.031 Uiso 1 1 calc R U . . .
C20 C -0.10624(17) 0.16194(15) 0.78717(13) 0.0191(4) Uani 1 1 d . . . . .
H20 H -0.173175 0.156877 0.769305 0.023 Uiso 1 1 calc R U . . .
C22 C 0.46245(16) 0.25174(14) 0.75217(13) 0.0169(4) Uani 1 1 d . . . . .
C25 C 0.05425(17) 0.07480(15) 0.32114(13) 0.0191(4) Uani 1 1 d . . . . .
H25 H 0.028933 0.060193 0.266978 0.023 Uiso 1 1 calc R U . . .
C26 C 0.29256(16) 0.11453(14) 0.43193(13) 0.0164(4) Uani 1 1 d . . . . .
C27 C 0.49017(16) 0.12616(15) 0.47112(13) 0.0176(4) Uani 1 1 d . . . . .
H27 H 0.558008 0.130012 0.484765 0.021 Uiso 1 1 calc R U . . .
C31 C 0.62489(17) 0.26730(16) 0.70586(14) 0.0214(5) Uani 1 1 d . . . . .
H31 H 0.695456 0.286488 0.716481 0.026 Uiso 1 1 calc R U . . .
C32 C 0.41389(16) 0.20322(14) 0.67570(13) 0.0152(4) Uani 1 1 d . . . . .
C37 C 0.54179(18) 0.13556(17) 0.27815(14) 0.0232(5) Uani 1 1 d . . . . .
H37A H 0.576470 0.194719 0.312875 0.035 Uiso 1 1 calc R U . . .
H37B H 0.480646 0.140060 0.251407 0.035 Uiso 1 1 calc R U . . .
H37C H 0.585251 0.118016 0.238608 0.035 Uiso 1 1 calc R U . . .
C43 C -0.1548(3) 0.1440(2) 0.98918(18) 0.0417(7) Uani 1 1 d . . . . .
H43A H -0.186350 0.080541 0.961690 0.063 Uiso 1 1 calc R U . . .
H43B H -0.195010 0.162844 1.030881 0.063 Uiso 1 1 calc R U . . .
H43C H -0.087848 0.149379 1.012772 0.063 Uiso 1 1 calc R U . . .
C44 C 0.06130(16) 0.15456(14) 0.75375(13) 0.0159(4) Uani 1 1 d . . . . .
C46 C 0.26767(16) 0.15525(14) 0.57514(13) 0.0147(4) Uani 1 1 d . . . . .
C47 C 0.21304(16) 0.02569(15) 0.77850(13) 0.0182(4) Uani 1 1 d . . . . .
H47 H 0.169013 -0.010881 0.733602 0.022 Uiso 1 1 calc R U . . .
C50 C 0.12603(16) 0.11800(14) 0.47309(13) 0.0151(4) Uani 1 1 d . . . . .
C51 C 0.30489(16) 0.17175(14) 0.65601(13) 0.0148(4) Uani 1 1 d . . . . .
C52 C 0.18789(16) 0.10521(14) 0.41182(13) 0.0160(4) Uani 1 1 d . . . . .
C54 C 0.35304(17) 0.09158(15) 0.37343(13) 0.0177(4) Uani 1 1 d . . . . .
H54 H 0.326126 0.073797 0.319527 0.021 Uiso 1 1 calc R U . . .
C59 C 0.08725(17) 0.17243(15) 0.83598(13) 0.0181(4) Uani 1 1 d . . . . .
H59 H 0.153530 0.176337 0.854685 0.022 Uiso 1 1 calc R U . . .
C60 C 0.02476(16) 0.10571(14) 0.44954(13) 0.0164(4) Uani 1 1 d . . . . .
C65 C 0.34515(19) 0.13086(17) 0.90895(14) 0.0254(5) Uani 1 1 d . . . . .
H65 H 0.390949 0.166967 0.952998 0.030 Uiso 1 1 calc R U . . .
C68 C -0.03880(16) 0.14949(14) 0.73080(13) 0.0162(4) Uani 1 1 d . . . . .
C70 C 0.32812(16) 0.16692(15) 0.84477(13) 0.0180(4) Uani 1 1 d . . . . .
C72 C 0.13295(16) 0.14954(14) 0.69377(13) 0.0148(4) Uani 1 1 d . . . . .
C74 C -0.07304(16) 0.13466(14) 0.64767(13) 0.0172(4) Uani 1 1 d . . . . .
C75 C 0.51519(17) 0.06337(15) 0.32758(13) 0.0193(5) Uani 1 1 d . . . . .
C76 C 0.02017(17) 0.18444(15) 0.89021(13) 0.0193(4) Uani 1 1 d . . . . .
H76 H 0.041453 0.195264 0.944909 0.023 Uiso 1 1 calc R U . . .
C78 C -0.07858(17) 0.18123(15) 0.86741(13) 0.0192(4) Uani 1 1 d . . . . .
C79 C 0.61214(18) 0.05110(17) 0.36256(14) 0.0235(5) Uani 1 1 d . . . . .
H79A H 0.654190 0.110166 0.392862 0.035 Uiso 1 1 calc R U . . .
H79B H 0.647727 0.026737 0.319658 0.035 Uiso 1 1 calc R U . . .
H79C H 0.596469 0.008562 0.397527 0.035 Uiso 1 1 calc R U . . .
C80 C 0.33165(16) 0.14343(14) 0.51282(13) 0.0153(4) Uani 1 1 d . . . . .
C81 C 0.2945(2) 0.04154(19) 0.90799(15) 0.0316(6) Uani 1 1 d . . . . .
H81 H 0.304298 0.016478 0.952124 0.038 Uiso 1 1 calc R U . . .
C82 C -0.04268(16) 0.11450(14) 0.51082(13) 0.0165(4) Uani 1 1 d . . . . .
C84 C 0.45187(17) 0.09421(15) 0.39245(13) 0.0171(4) Uani 1 1 d . . . . .
C85 C -0.1004(2) 0.3040(2) 0.97588(19) 0.0405(7) Uani 1 1 d . . . . .
H85A H -0.141058 0.319803 1.018269 0.061 Uiso 1 1 calc R U . . .
H85B H -0.097305 0.344984 0.939703 0.061 Uiso 1 1 calc R U . . .
H85C H -0.032839 0.310336 0.998815 0.061 Uiso 1 1 calc R U . . .
C86 C 0.56520(17) 0.28117(15) 0.76658(14) 0.0198(4) Uani 1 1 d . . . . .
H86 H 0.595374 0.311238 0.818614 0.024 Uiso 1 1 calc R U . . .
C89 C -0.2502(2) 0.1979(3) 0.89397(18) 0.0620(12) Uani 1 1 d . . . . .
H89A H -0.282110 0.134684 0.865916 0.093 Uiso 1 1 calc R U . . .
H89B H -0.244923 0.237791 0.856675 0.093 Uiso 1 1 calc R U . . .
H89C H -0.290423 0.216435 0.935810 0.093 Uiso 1 1 calc R U . . .
C90 C 0.47703(16) 0.19295(14) 0.61386(13) 0.0163(4) Uani 1 1 d . . . . .
C93 C 0.16461(16) 0.13931(14) 0.55463(13) 0.0152(4) Uani 1 1 d . . . . .
Se02 Se 0.17163(2) 0.38686(2) 0.81245(2) 0.02021(7) Uani 1 1 d . . . . .
N5 N 0.28644(14) 0.29191(13) 0.30998(11) 0.0183(4) Uani 1 1 d . . . . .
N6 N 0.46073(14) 0.32170(13) 0.34806(11) 0.0187(4) Uani 1 1 d . . . . .
N7 N 0.62212(14) 0.38608(13) 0.46184(11) 0.0191(4) Uani 1 1 d . . . . .
N8 N 0.69007(14) 0.45356(13) 0.59668(12) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.69595(17) 0.42222(16) 0.52017(14) 0.0206(5) Uani 1 1 d . . . . .
H2 H 0.761294 0.426133 0.505208 0.025 Uiso 1 1 calc R U . . .
C6 C 0.23581(16) 0.37421(14) 0.54860(13) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.05941(16) 0.35572(14) 0.50349(14) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.44509(16) 0.34797(14) 0.42383(13) 0.0162(4) Uani 1 1 d . . . . .
C11 C -0.0985(2) 0.38725(19) 0.2920(2) 0.0414(7) Uani 1 1 d . . . . .
H11A H -0.036230 0.426921 0.280838 0.062 Uiso 1 1 calc R U . . .
H11B H -0.118041 0.415537 0.342404 0.062 Uiso 1 1 calc R U . . .
H11C H -0.151064 0.378482 0.249498 0.062 Uiso 1 1 calc R U . . .
C12 C 0.17215(16) 0.32267(14) 0.40573(13) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.33306(16) 0.37662(14) 0.52828(13) 0.0149(4) Uani 1 1 d . . . . .
C15 C 0.36050(18) 0.68387(16) 0.82081(14) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.397987 0.744326 0.821282 0.026 Uiso 1 1 calc R U . . .
C17 C -0.05999(18) 0.36859(17) 0.60436(15) 0.0249(5) Uani 1 1 d . . . . .
H17 H -0.110535 0.359950 0.562846 0.030 Uiso 1 1 calc R U . . .
C21 C -0.0586(2) 0.2495(2) 0.21646(16) 0.0342(6) Uani 1 1 d . . . . .
H21A H -0.115050 0.238301 0.176698 0.051 Uiso 1 1 calc R U . . .
H21B H -0.045533 0.191503 0.219513 0.051 Uiso 1 1 calc R U . . .
H21C H 0.000670 0.289695 0.201519 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7992(8) 0.4925(7) 0.9027(5) 0.050(2) Uani 0.62(2) 1 d . . P A 1
H23A H 0.859305 0.514205 0.940350 0.075 Uiso 0.62(2) 1 calc R U P A 1
H23B H 0.815999 0.466089 0.850491 0.075 Uiso 0.62(2) 1 calc R U P A 1
H23C H 0.749269 0.446013 0.920718 0.075 Uiso 0.62(2) 1 calc R U P A 1
C24 C 0.24917(16) 0.50888(15) 0.81909(13) 0.0183(4) Uani 1 1 d . . . . .
C28 C 0.11561(16) 0.39190(14) 0.64799(13) 0.0165(4) Uani 1 1 d . . . . .
C29 C -0.01264(18) 0.38186(16) 0.74081(15) 0.0240(5) Uani 1 1 d . . . . .
H29 H -0.030224 0.381432 0.792962 0.029 Uiso 1 1 calc R U . . .
C30 C 0.27093(16) 0.31911(14) 0.38611(13) 0.0163(4) Uani 1 1 d . . . . .
C33 C -0.01400(17) 0.33874(15) 0.44073(14) 0.0203(5) Uani 1 1 d . . . . .
H33 H -0.077574 0.346056 0.452512 0.024 Uiso 1 1 calc R U . . .
C34 C 0.09553(16) 0.30361(14) 0.34517(13) 0.0179(4) Uani 1 1 d . . . . .
H34 H 0.107936 0.284884 0.291817 0.021 Uiso 1 1 calc R U . . .
C36 C 0.51297(16) 0.41115(14) 0.56340(13) 0.0153(4) Uani 1 1 d . . . . .
C38 C 0.53039(16) 0.38174(14) 0.48430(13) 0.0156(4) Uani 1 1 d . . . . .
C39 C 0.75612(19) 0.57413(18) 0.89693(15) 0.0270(5) Uani 1 1 d . . . . .
C40 C 0.29943(16) 0.52528(15) 0.75369(13) 0.0164(4) Uani 1 1 d . . . . .
C41 C -0.08489(18) 0.37504(18) 0.68068(16) 0.0279(5) Uani 1 1 d . . . . .
H41 H -0.150832 0.374830 0.692118 0.033 Uiso 1 1 calc R U . . .
C42 C 0.58545(16) 0.48014(14) 0.70149(13) 0.0166(4) Uani 1 1 d . . . . .
C45 C 0.7308(11) 0.6115(8) 0.9809(6) 0.044(2) Uani 0.62(2) 1 d . . P A 1
H45A H 0.684240 0.562455 0.998730 0.067 Uiso 0.62(2) 1 calc R U P A 1
H45B H 0.700202 0.661063 0.979810 0.067 Uiso 0.62(2) 1 calc R U P A 1
H45C H 0.792092 0.634521 1.017383 0.067 Uiso 0.62(2) 1 calc R U P A 1
C48 C 0.21944(16) 0.40534(14) 0.62872(13) 0.0155(4) Uani 1 1 d . . . . .
C49 C 0.08491(17) 0.38927(15) 0.72478(14) 0.0193(4) Uani 1 1 d . . . . .
C53 C 0.00136(16) 0.31159(14) 0.36167(14) 0.0185(4) Uani 1 1 d . . . . .
C55 C 0.40127(16) 0.44534(14) 0.66598(13) 0.0151(4) Uani 1 1 d . . . . .
C56 C 0.30450(16) 0.45220(14) 0.68406(13) 0.0155(4) Uani 1 1 d . . . . .
C57 C 0.48287(17) 0.49614(15) 0.80786(14) 0.0202(5) Uani 1 1 d . . . . .
H57 H 0.419034 0.489166 0.826619 0.024 Uiso 1 1 calc R U . . .
C58 C 0.41473(16) 0.40853(14) 0.58711(13) 0.0151(4) Uani 1 1 d . . . . .
C61 C 0.66258(17) 0.53707(15) 0.83775(14) 0.0207(5) Uani 1 1 d . . . . .
C62 C 0.15517(16) 0.34869(14) 0.48587(13) 0.0154(4) Uani 1 1 d . . . . .
C63 C 0.66980(17) 0.51197(15) 0.75757(14) 0.0192(4) Uani 1 1 d . . . . .
H63 H 0.733876 0.516362 0.739752 0.023 Uiso 1 1 calc R U . . .
C64 C 0.03840(17) 0.37445(15) 0.58616(14) 0.0186(4) Uani 1 1 d . . . . .
C66 C 0.38013(17) 0.29496(15) 0.29582(13) 0.0200(5) Uani 1 1 d . . . . .
H66 H 0.390692 0.275767 0.242072 0.024 Uiso 1 1 calc R U . . .
C67 C 0.35305(16) 0.61431(15) 0.75391(13) 0.0176(4) Uani 1 1 d . . . . .
H67 H 0.384400 0.627542 0.708669 0.021 Uiso 1 1 calc R U . . .
C69 C 0.56634(18) 0.52573(16) 0.86173(14) 0.0221(5) Uani 1 1 d . . . . .
H69 H 0.558577 0.538833 0.916612 0.026 Uiso 1 1 calc R U . . .
C71 C 0.25605(18) 0.57779(17) 0.88562(14) 0.0230(5) Uani 1 1 d . . . . .
H71 H 0.221883 0.565239 0.929855 0.028 Uiso 1 1 calc R U . . .
C73 C 0.31351(19) 0.66539(17) 0.88676(14) 0.0252(5) Uani 1 1 d . . . . .
H73 H 0.320706 0.712764 0.932684 0.030 Uiso 1 1 calc R U . . .
C77 C -0.08316(17) 0.29483(16) 0.29686(14) 0.0224(5) Uani 1 1 d . . . . .
C83 C -0.17912(18) 0.23328(19) 0.31671(16) 0.0297(6) Uani 1 1 d . . . . .
H83A H -0.201982 0.265697 0.363730 0.045 Uiso 1 1 calc R U . . .
H83B H -0.166162 0.177732 0.327132 0.045 Uiso 1 1 calc R U . . .
H83C H -0.230652 0.217016 0.271986 0.045 Uiso 1 1 calc R U . . .
C88 C 0.48936(16) 0.47580(14) 0.72542(13) 0.0165(4) Uani 1 1 d . . . . .
C91 C 0.8314(9) 0.6446(10) 0.8698(6) 0.069(3) Uani 0.62(2) 1 d . . P A 1
H91A H 0.892140 0.665098 0.906845 0.103 Uiso 0.62(2) 1 calc R U P A 1
H91B H 0.804943 0.696429 0.867691 0.103 Uiso 0.62(2) 1 calc R U P A 1
H91C H 0.847041 0.618774 0.817065 0.103 Uiso 0.62(2) 1 calc R U P A 1
C92 C 0.59802(16) 0.44836(14) 0.61883(13) 0.0170(4) Uani 1 1 d . . . . .
C94 C 0.35002(16) 0.34770(14) 0.44710(13) 0.0148(4) Uani 1 1 d . . . . .
Cl1 Cl -0.30006(6) -0.11093(7) 0.87921(5) 0.0581(2) Uani 1 1 d . . . . .
Cl2 Cl -0.08633(7) -0.08266(6) 0.91585(6) 0.0576(2) Uani 1 1 d . . . . .
C87 C -0.1827(2) -0.0978(2) 0.84216(16) 0.0375(6) Uani 1 1 d . . . . .
H87A H -0.185123 -0.152367 0.800373 0.045 Uiso 1 1 calc R U . . .
H87B H -0.168359 -0.044371 0.817766 0.045 Uiso 1 1 calc R U . . .
C23A C 0.8312(13) 0.5209(11) 0.8767(12) 0.058(4) Uani 0.38(2) 1 d . . P A 2
H23D H 0.884930 0.539446 0.920017 0.087 Uiso 0.38(2) 1 calc R U P A 2
H23E H 0.859152 0.533177 0.828010 0.087 Uiso 0.38(2) 1 calc R U P A 2
H23F H 0.798397 0.455601 0.868845 0.087 Uiso 0.38(2) 1 calc R U P A 2
C91A C 0.8063(10) 0.6741(8) 0.8861(8) 0.033(2) Uani 0.38(2) 1 d . . P A 2
H91D H 0.869137 0.700249 0.920417 0.050 Uiso 0.38(2) 1 calc R U P A 2
H91E H 0.761155 0.712254 0.900249 0.050 Uiso 0.38(2) 1 calc R U P A 2
H91F H 0.819436 0.671452 0.830793 0.050 Uiso 0.38(2) 1 calc R U P A 2
C45A C 0.737(2) 0.5861(18) 0.9815(13) 0.060(4) Uani 0.38(2) 1 d . . P A 2
H45D H 0.706331 0.526448 0.992594 0.090 Uiso 0.38(2) 1 calc R U P A 2
H45E H 0.691425 0.624683 0.992290 0.090 Uiso 0.38(2) 1 calc R U P A 2
H45F H 0.799806 0.615156 1.015172 0.090 Uiso 0.38(2) 1 calc R U P A 2


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
Se01 C22 1.922(2) . ?
Se01 C70 1.908(2) . ?
N1 C1 1.336(3) . ?
N1 C74 1.344(3) . ?
N2 C1 1.333(3) . ?
N2 C82 1.346(3) . ?
N3 C25 1.329(3) . ?
N3 C60 1.345(3) . ?
N4 C25 1.334(3) . ?
N4 C52 1.345(3) . ?
C1 H1 0.9500 . ?
C3 C18 1.496(3) . ?
C3 C51 1.423(3) . ?
C3 C72 1.425(3) . ?
C4 C16 1.436(3) . ?
C4 C74 1.409(3) . ?
C4 C82 1.414(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C75 1.537(3) . ?
C9 C43 1.527(4) . ?
C9 C78 1.536(3) . ?
C9 C85 1.534(4) . ?
C9 C89 1.513(4) . ?
C10 C27 1.407(3) . ?
C10 C80 1.407(3) . ?
C10 C90 1.465(3) . ?
C13 H13 0.9500 . ?
C13 C31 1.375(3) . ?
C13 C90 1.403(3) . ?
C16 C72 1.418(3) . ?
C16 C93 1.412(3) . ?
C18 C47 1.393(3) . ?
C18 C70 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C47 1.392(3) . ?
C19 C81 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C68 1.407(3) . ?
C20 C78 1.379(3) . ?
C22 C32 1.426(3) . ?
C22 C86 1.382(3) . ?
C25 H25 0.9500 . ?
C26 C52 1.451(3) . ?
C26 C54 1.399(3) . ?
C26 C80 1.421(3) . ?
C27 H27 0.9500 . ?
C27 C84 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C86 1.389(3) . ?
C32 C51 1.473(3) . ?
C32 C90 1.429(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C75 1.534(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C59 1.409(3) . ?
C44 C68 1.414(3) . ?
C44 C72 1.481(3) . ?
C46 C51 1.424(3) . ?
C46 C80 1.447(3) . ?
C46 C93 1.412(3) . ?
C47 H47 0.9500 . ?
C50 C52 1.415(3) . ?
C50 C60 1.407(3) . ?
C50 C93 1.433(3) . ?
C54 H54 0.9500 . ?
C54 C84 1.393(3) . ?
C59 H59 0.9500 . ?
C59 C76 1.377(3) . ?
C60 C82 1.461(3) . ?
C65 H65 0.9500 . ?
C65 C70 1.387(3) . ?
C65 C81 1.385(4) . ?
C68 C74 1.453(3) . ?
C75 C79 1.534(3) . ?
C75 C84 1.539(3) . ?
C76 H76 0.9500 . ?
C76 C78 1.404(3) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
Se02 C24 1.906(2) . ?
Se02 C49 1.917(2) . ?
N5 C30 1.348(3) . ?
N5 C66 1.333(3) . ?
N6 C8 1.340(3) . ?
N6 C66 1.332(3) . ?
N7 C2 1.333(3) . ?
N7 C38 1.344(3) . ?
N8 C2 1.332(3) . ?
N8 C92 1.345(3) . ?
C2 H2 0.9500 . ?
C6 C14 1.411(3) . ?
C6 C48 1.425(3) . ?
C6 C62 1.447(3) . ?
C7 C33 1.397(3) . ?
C7 C62 1.412(3) . ?
C7 C64 1.463(3) . ?
C8 C38 1.461(3) . ?
C8 C94 1.404(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C77 1.530(3) . ?
C12 C30 1.448(3) . ?
C12 C34 1.395(3) . ?
C12 C62 1.416(3) . ?
C14 C58 1.409(3) . ?
C14 C94 1.439(3) . ?
C15 H15 0.9500 . ?
C15 C67 1.395(3) . ?
C15 C73 1.389(3) . ?
C17 H17 0.9500 . ?
C17 C41 1.376(4) . ?
C17 C64 1.408(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C77 1.526(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C39 1.562(8) . ?
C24 C40 1.395(3) . ?
C24 C71 1.386(3) . ?
C28 C48 1.474(3) . ?
C28 C49 1.424(3) . ?
C28 C64 1.420(3) . ?
C29 H29 0.9500 . ?
C29 C41 1.388(4) . ?
C29 C49 1.383(3) . ?
C30 C94 1.410(3) . ?
C33 H33 0.9500 . ?
C33 C53 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C53 1.390(3) . ?
C36 C38 1.409(3) . ?
C36 C58 1.443(3) . ?
C36 C92 1.409(3) . ?
C39 C45 1.547(9) . ?
C39 C61 1.530(3) . ?
C39 C91 1.480(8) . ?
C39 C23A 1.509(13) . ?
C39 C91A 1.588(11) . ?
C39 C45A 1.49(2) . ?
C40 C56 1.498(3) . ?
C40 C67 1.394(3) . ?
C41 H41 0.9500 . ?
C42 C63 1.406(3) . ?
C42 C88 1.411(3) . ?
C42 C92 1.453(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C48 C56 1.423(3) . ?
C53 C77 1.527(3) . ?
C55 C56 1.427(3) . ?
C55 C58 1.412(3) . ?
C55 C88 1.479(3) . ?
C57 H57 0.9500 . ?
C57 C69 1.376(3) . ?
C57 C88 1.414(3) . ?
C61 C63 1.382(3) . ?
C61 C69 1.403(3) . ?
C63 H63 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C69 H69 0.9500 . ?
C71 H71 0.9500 . ?
C71 C73 1.388(4) . ?
C73 H73 0.9500 . ?
C77 C83 1.531(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
Cl1 C87 1.764(3) . ?
Cl2 C87 1.751(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C91A H91D 0.9800 . ?
C91A H91E 0.9800 . ?
C91A H91F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C70 Se01 C22 92.95(9) . . ?
C1 N1 C74 116.09(19) . . ?
C1 N2 C82 115.46(19) . . ?
C25 N3 C60 115.49(19) . . ?
C25 N4 C52 115.98(19) . . ?
N1 C1 H1 115.8 . . ?
N2 C1 N1 128.5(2) . . ?
N2 C1 H1 115.8 . . ?
C51 C3 C18 119.74(19) . . ?
C51 C3 C72 120.54(19) . . ?
C72 C3 C18 118.23(18) . . ?
C74 C4 C16 120.8(2) . . ?
C74 C4 C82 116.8(2) . . ?
C82 C4 C16 122.4(2) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C75 C5 H5A 109.5 . . ?
C75 C5 H5B 109.5 . . ?
C75 C5 H5C 109.5 . . ?
C43 C9 C78 110.4(2) . . ?
C43 C9 C85 107.9(2) . . ?
C85 C9 C78 108.0(2) . . ?
C89 C9 C43 109.8(3) . . ?
C89 C9 C78 112.2(2) . . ?
C89 C9 C85 108.3(3) . . ?
C27 C10 C90 122.4(2) . . ?
C80 C10 C27 118.8(2) . . ?
C80 C10 C90 118.77(19) . . ?
C31 C13 H13 119.4 . . ?
C31 C13 C90 121.3(2) . . ?
C90 C13 H13 119.4 . . ?
C72 C16 C4 120.87(19) . . ?
C93 C16 C4 118.4(2) . . ?
C93 C16 C72 120.4(2) . . ?
C47 C18 C3 117.11(19) . . ?
C70 C18 C3 124.3(2) . . ?
C70 C18 C47 118.5(2) . . ?
C47 C19 H19 120.0 . . ?
C47 C19 C81 120.0(2) . . ?
C81 C19 H19 120.0 . . ?
C68 C20 H20 118.8 . . ?
C78 C20 H20 118.8 . . ?
C78 C20 C68 122.3(2) . . ?
C32 C22 Se01 124.40(16) . . ?
C86 C22 Se01 113.88(17) . . ?
C86 C22 C32 121.6(2) . . ?
N3 C25 N4 128.5(2) . . ?
N3 C25 H25 115.7 . . ?
N4 C25 H25 115.7 . . ?
C54 C26 C52 120.9(2) . . ?
C54 C26 C80 120.4(2) . . ?
C80 C26 C52 118.69(19) . . ?
C10 C27 H27 118.4 . . ?
C84 C27 C10 123.2(2) . . ?
C84 C27 H27 118.4 . . ?
C13 C31 H31 120.3 . . ?
C13 C31 C86 119.5(2) . . ?
C86 C31 H31 120.3 . . ?
C22 C32 C51 124.29(19) . . ?
C22 C32 C90 116.28(19) . . ?
C90 C32 C51 119.17(19) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C75 C37 H37A 109.5 . . ?
C75 C37 H37B 109.5 . . ?
C75 C37 H37C 109.5 . . ?
C9 C43 H43A 109.5 . . ?
C9 C43 H43B 109.5 . . ?
C9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C59 C44 C68 115.22(19) . . ?
C59 C44 C72 124.3(2) . . ?
C68 C44 C72 120.3(2) . . ?
C51 C46 C80 120.90(19) . . ?
C93 C46 C51 119.67(19) . . ?
C93 C46 C80 118.99(19) . . ?
C18 C47 H47 119.8 . . ?
C19 C47 C18 120.3(2) . . ?
C19 C47 H47 119.8 . . ?
C52 C50 C93 121.3(2) . . ?
C60 C50 C52 116.5(2) . . ?
C60 C50 C93 122.2(2) . . ?
C3 C51 C32 124.64(19) . . ?
C3 C51 C46 117.85(19) . . ?
C46 C51 C32 117.46(19) . . ?
N4 C52 C26 119.26(19) . . ?
N4 C52 C50 121.4(2) . . ?
C50 C52 C26 119.4(2) . . ?
C26 C54 H54 119.3 . . ?
C84 C54 C26 121.5(2) . . ?
C84 C54 H54 119.3 . . ?
C44 C59 H59 118.8 . . ?
C76 C59 C44 122.5(2) . . ?
C76 C59 H59 118.8 . . ?
N3 C60 C50 122.1(2) . . ?
N3 C60 C82 119.5(2) . . ?
C50 C60 C82 118.37(19) . . ?
C70 C65 H65 120.4 . . ?
C81 C65 H65 120.4 . . ?
C81 C65 C70 119.1(2) . . ?
C20 C68 C44 121.4(2) . . ?
C20 C68 C74 118.5(2) . . ?
C44 C68 C74 120.1(2) . . ?
C18 C70 Se01 116.34(16) . . ?
C18 C70 C65 121.8(2) . . ?
C65 C70 Se01 121.81(18) . . ?
C3 C72 C44 123.99(19) . . ?
C16 C72 C3 117.92(19) . . ?
C16 C72 C44 118.07(19) . . ?
N1 C74 C4 121.4(2) . . ?
N1 C74 C68 119.1(2) . . ?
C4 C74 C68 119.5(2) . . ?
C5 C75 C84 109.93(19) . . ?
C37 C75 C5 109.10(19) . . ?
C37 C75 C84 109.05(18) . . ?
C79 C75 C5 108.32(19) . . ?
C79 C75 C37 108.55(19) . . ?
C79 C75 C84 111.84(19) . . ?
C59 C76 H76 118.9 . . ?
C59 C76 C78 122.2(2) . . ?
C78 C76 H76 118.9 . . ?
C20 C78 C9 123.4(2) . . ?
C20 C78 C76 116.3(2) . . ?
C76 C78 C9 120.2(2) . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C10 C80 C26 118.4(2) . . ?
C10 C80 C46 120.0(2) . . ?
C26 C80 C46 121.4(2) . . ?
C19 C81 H81 120.0 . . ?
C65 C81 C19 120.1(2) . . ?
C65 C81 H81 120.0 . . ?
N2 C82 C4 121.8(2) . . ?
N2 C82 C60 119.4(2) . . ?
C4 C82 C60 118.72(19) . . ?
C27 C84 C54 117.5(2) . . ?
C27 C84 C75 122.0(2) . . ?
C54 C84 C75 120.6(2) . . ?
C9 C85 H85A 109.5 . . ?
C9 C85 H85B 109.5 . . ?
C9 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C22 C86 C31 120.8(2) . . ?
C22 C86 H86 119.6 . . ?
C31 C86 H86 119.6 . . ?
C9 C89 H89A 109.5 . . ?
C9 C89 H89B 109.5 . . ?
C9 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C13 C90 C10 119.3(2) . . ?
C13 C90 C32 120.4(2) . . ?
C32 C90 C10 120.15(19) . . ?
C16 C93 C50 119.8(2) . . ?
C46 C93 C16 120.3(2) . . ?
C46 C93 C50 119.90(19) . . ?
C24 Se02 C49 92.30(9) . . ?
C66 N5 C30 116.45(19) . . ?
C66 N6 C8 115.77(19) . . ?
C2 N7 C38 114.73(19) . . ?
C2 N8 C92 116.5(2) . . ?
N7 C2 H2 115.8 . . ?
N8 C2 N7 128.5(2) . . ?
N8 C2 H2 115.8 . . ?
C14 C6 C48 120.3(2) . . ?
C14 C6 C62 118.7(2) . . ?
C48 C6 C62 120.66(19) . . ?
C33 C7 C62 118.4(2) . . ?
C33 C7 C64 122.2(2) . . ?
C62 C7 C64 119.3(2) . . ?
N6 C8 C38 119.01(19) . . ?
N6 C8 C94 122.4(2) . . ?
C94 C8 C38 118.51(19) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C77 C11 H11A 109.5 . . ?
C77 C11 H11B 109.5 . . ?
C77 C11 H11C 109.5 . . ?
C34 C12 C30 119.5(2) . . ?
C34 C12 C62 120.7(2) . . ?
C62 C12 C30 119.7(2) . . ?
C6 C14 C94 120.3(2) . . ?
C58 C14 C6 120.4(2) . . ?
C58 C14 C94 119.28(19) . . ?
C67 C15 H15 119.8 . . ?
C73 C15 H15 119.8 . . ?
C73 C15 C67 120.5(2) . . ?
C41 C17 H17 119.1 . . ?
C41 C17 C64 121.7(2) . . ?
C64 C17 H17 119.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C77 C21 H21A 109.5 . . ?
C77 C21 H21B 109.5 . . ?
C77 C21 H21C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C39 C23 H23A 109.5 . . ?
C39 C23 H23B 109.5 . . ?
C39 C23 H23C 109.5 . . ?
C40 C24 Se02 116.55(17) . . ?
C71 C24 Se02 121.87(17) . . ?
C71 C24 C40 121.6(2) . . ?
C49 C28 C48 124.5(2) . . ?
C64 C28 C48 119.2(2) . . ?
C64 C28 C49 116.2(2) . . ?
C41 C29 H29 120.0 . . ?
C49 C29 H29 120.0 . . ?
C49 C29 C41 120.0(2) . . ?
N5 C30 C12 119.7(2) . . ?
N5 C30 C94 121.2(2) . . ?
C94 C30 C12 119.0(2) . . ?
C7 C33 H33 118.4 . . ?
C53 C33 C7 123.3(2) . . ?
C53 C33 H33 118.4 . . ?
C12 C34 H34 119.5 . . ?
C53 C34 C12 121.0(2) . . ?
C53 C34 H34 119.5 . . ?
C38 C36 C58 122.8(2) . . ?
C38 C36 C92 116.2(2) . . ?
C92 C36 C58 120.8(2) . . ?
N7 C38 C8 118.7(2) . . ?
N7 C38 C36 122.9(2) . . ?
C36 C38 C8 118.30(19) . . ?
C45 C39 C23 106.4(5) . . ?
C61 C39 C23 107.6(4) . . ?
C61 C39 C45 111.4(6) . . ?
C61 C39 C91A 105.6(5) . . ?
C91 C39 C23 109.6(6) . . ?
C91 C39 C45 111.2(7) . . ?
C91 C39 C61 110.5(4) . . ?
C23A C39 C61 111.5(5) . . ?
C23A C39 C91A 106.2(8) . . ?
C45A C39 C61 114.8(11) . . ?
C45A C39 C23A 112.8(10) . . ?
C45A C39 C91A 105.1(10) . . ?
C24 C40 C56 124.1(2) . . ?
C67 C40 C24 118.8(2) . . ?
C67 C40 C56 117.01(19) . . ?
C17 C41 C29 119.3(2) . . ?
C17 C41 H41 120.4 . . ?
C29 C41 H41 120.4 . . ?
C63 C42 C88 120.5(2) . . ?
C63 C42 C92 119.1(2) . . ?
C88 C42 C92 120.3(2) . . ?
C39 C45 H45A 109.5 . . ?
C39 C45 H45B 109.5 . . ?
C39 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C6 C48 C28 117.97(19) . . ?
C56 C48 C6 117.75(19) . . ?
C56 C48 C28 124.2(2) . . ?
C28 C49 Se02 123.43(17) . . ?
C29 C49 Se02 114.14(17) . . ?
C29 C49 C28 122.3(2) . . ?
C33 C53 C77 119.7(2) . . ?
C34 C53 C33 117.7(2) . . ?
C34 C53 C77 122.5(2) . . ?
C56 C55 C88 123.5(2) . . ?
C58 C55 C56 118.8(2) . . ?
C58 C55 C88 117.74(19) . . ?
C48 C56 C40 121.11(19) . . ?
C48 C56 C55 120.46(19) . . ?
C55 C56 C40 117.06(19) . . ?
C69 C57 H57 119.0 . . ?
C69 C57 C88 121.9(2) . . ?
C88 C57 H57 119.0 . . ?
C14 C58 C36 118.43(19) . . ?
C14 C58 C55 120.24(19) . . ?
C55 C58 C36 121.0(2) . . ?
C63 C61 C39 120.8(2) . . ?
C63 C61 C69 117.0(2) . . ?
C69 C61 C39 122.2(2) . . ?
C7 C62 C6 120.1(2) . . ?
C7 C62 C12 118.8(2) . . ?
C12 C62 C6 120.94(19) . . ?
C42 C63 H63 118.9 . . ?
C61 C63 C42 122.2(2) . . ?
C61 C63 H63 118.9 . . ?
C17 C64 C7 119.9(2) . . ?
C17 C64 C28 119.8(2) . . ?
C28 C64 C7 120.2(2) . . ?
N5 C66 H66 116.1 . . ?
N6 C66 N5 127.7(2) . . ?
N6 C66 H66 116.1 . . ?
C15 C67 H67 120.1 . . ?
C40 C67 C15 119.8(2) . . ?
C40 C67 H67 120.1 . . ?
C57 C69 C61 121.7(2) . . ?
C57 C69 H69 119.1 . . ?
C61 C69 H69 119.1 . . ?
C24 C71 H71 120.4 . . ?
C24 C71 C73 119.1(2) . . ?
C73 C71 H71 120.4 . . ?
C15 C73 H73 120.0 . . ?
C71 C73 C15 120.1(2) . . ?
C71 C73 H73 120.0 . . ?
C11 C77 C83 109.9(2) . . ?
C21 C77 C11 108.7(2) . . ?
C21 C77 C53 111.7(2) . . ?
C21 C77 C83 108.5(2) . . ?
C53 C77 C11 107.91(19) . . ?
C53 C77 C83 110.1(2) . . ?
C77 C83 H83A 109.5 . . ?
C77 C83 H83B 109.5 . . ?
C77 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C42 C88 C55 120.4(2) . . ?
C42 C88 C57 116.3(2) . . ?
C57 C88 C55 123.2(2) . . ?
C39 C91 H91A 109.5 . . ?
C39 C91 H91B 109.5 . . ?
C39 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N8 C92 C36 121.2(2) . . ?
N8 C92 C42 119.7(2) . . ?
C36 C92 C42 119.1(2) . . ?
C8 C94 C14 122.6(2) . . ?
C8 C94 C30 116.4(2) . . ?
C30 C94 C14 121.0(2) . . ?
Cl1 C87 H87A 109.1 . . ?
Cl1 C87 H87B 109.1 . . ?
Cl2 C87 Cl1 112.47(16) . . ?
Cl2 C87 H87A 109.1 . . ?
Cl2 C87 H87B 109.1 . . ?
H87A C87 H87B 107.8 . . ?
C39 C23A H23D 109.5 . . ?
C39 C23A H23E 109.5 . . ?
C39 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C39 C91A H91D 109.5 . . ?
C39 C91A H91E 109.5 . . ?
C39 C91A H91F 109.5 . . ?
H91D C91A H91E 109.5 . . ?
H91D C91A H91F 109.5 . . ?
H91E C91A H91F 109.5 . . ?
C39 C45A H45D 109.5 . . ?
C39 C45A H45E 109.5 . . ?
C39 C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?

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
Se01 C22 C32 C51 -3.0(3) . . . . ?
Se01 C22 C32 C90 170.99(15) . . . . ?
Se01 C22 C86 C31 -173.58(17) . . . . ?
N3 C60 C82 N2 -1.2(3) . . . . ?
N3 C60 C82 C4 176.48(19) . . . . ?
C1 N1 C74 C4 1.1(3) . . . . ?
C1 N1 C74 C68 -178.7(2) . . . . ?
C1 N2 C82 C4 -0.2(3) . . . . ?
C1 N2 C82 C60 177.5(2) . . . . ?
C3 C18 C47 C19 -176.1(2) . . . . ?
C3 C18 C70 Se01 -3.2(3) . . . . ?
C3 C18 C70 C65 176.0(2) . . . . ?
C4 C16 C72 C3 174.95(19) . . . . ?
C4 C16 C72 C44 -6.8(3) . . . . ?
C4 C16 C93 C46 176.38(19) . . . . ?
C4 C16 C93 C50 -4.3(3) . . . . ?
C5 C75 C84 C27 133.9(2) . . . . ?
C5 C75 C84 C54 -46.7(3) . . . . ?
C10 C27 C84 C54 1.8(3) . . . . ?
C10 C27 C84 C75 -178.8(2) . . . . ?
C13 C31 C86 C22 1.4(3) . . . . ?
C16 C4 C74 N1 -179.5(2) . . . . ?
C16 C4 C74 C68 0.3(3) . . . . ?
C16 C4 C82 N2 179.0(2) . . . . ?
C16 C4 C82 C60 1.3(3) . . . . ?
C18 C3 C51 C32 -32.8(3) . . . . ?
C18 C3 C51 C46 144.4(2) . . . . ?
C18 C3 C72 C16 -151.53(19) . . . . ?
C18 C3 C72 C44 30.4(3) . . . . ?
C20 C68 C74 N1 -7.1(3) . . . . ?
C20 C68 C74 C4 173.1(2) . . . . ?
C22 C32 C51 C3 -25.2(3) . . . . ?
C22 C32 C51 C46 157.5(2) . . . . ?
C22 C32 C90 C10 -173.18(19) . . . . ?
C22 C32 C90 C13 3.1(3) . . . . ?
C25 N3 C60 C50 0.5(3) . . . . ?
C25 N3 C60 C82 -177.94(19) . . . . ?
C25 N4 C52 C26 179.33(19) . . . . ?
C25 N4 C52 C50 0.4(3) . . . . ?
C26 C54 C84 C27 -4.1(3) . . . . ?
C26 C54 C84 C75 176.45(19) . . . . ?
C27 C10 C80 C26 -5.7(3) . . . . ?
C27 C10 C80 C46 169.14(19) . . . . ?
C27 C10 C90 C13 15.6(3) . . . . ?
C27 C10 C90 C32 -168.1(2) . . . . ?
C31 C13 C90 C10 176.9(2) . . . . ?
C31 C13 C90 C32 0.6(3) . . . . ?
C32 C22 C86 C31 2.4(3) . . . . ?
C37 C75 C84 C27 -106.5(2) . . . . ?
C37 C75 C84 C54 72.9(3) . . . . ?
C43 C9 C78 C20 127.4(3) . . . . ?
C43 C9 C78 C76 -57.2(3) . . . . ?
C44 C59 C76 C78 -1.1(4) . . . . ?
C44 C68 C74 N1 175.2(2) . . . . ?
C44 C68 C74 C4 -4.6(3) . . . . ?
C47 C18 C70 Se01 177.98(15) . . . . ?
C47 C18 C70 C65 -2.9(3) . . . . ?
C47 C19 C81 C65 -1.6(4) . . . . ?
C50 C60 C82 N2 -179.7(2) . . . . ?
C50 C60 C82 C4 -2.0(3) . . . . ?
C51 C3 C18 C47 -108.6(2) . . . . ?
C51 C3 C18 C70 72.6(3) . . . . ?
C51 C3 C72 C16 14.6(3) . . . . ?
C51 C3 C72 C44 -163.6(2) . . . . ?
C51 C32 C90 C10 1.2(3) . . . . ?
C51 C32 C90 C13 177.42(19) . . . . ?
C51 C46 C80 C10 -3.5(3) . . . . ?
C51 C46 C80 C26 171.15(19) . . . . ?
C51 C46 C93 C16 2.6(3) . . . . ?
C51 C46 C93 C50 -176.77(19) . . . . ?
C52 N4 C25 N3 -1.0(3) . . . . ?
C52 C26 C54 C84 -175.5(2) . . . . ?
C52 C26 C80 C10 -179.38(19) . . . . ?
C52 C26 C80 C46 5.8(3) . . . . ?
C52 C50 C60 N3 -1.0(3) . . . . ?
C52 C50 C60 C82 177.49(18) . . . . ?
C52 C50 C93 C16 -174.16(19) . . . . ?
C52 C50 C93 C46 5.2(3) . . . . ?
C54 C26 C52 N4 -6.8(3) . . . . ?
C54 C26 C52 C50 172.13(19) . . . . ?
C54 C26 C80 C10 3.5(3) . . . . ?
C54 C26 C80 C46 -171.25(19) . . . . ?
C59 C44 C68 C20 0.2(3) . . . . ?
C59 C44 C68 C74 177.78(19) . . . . ?
C59 C44 C72 C3 6.5(3) . . . . ?
C59 C44 C72 C16 -171.6(2) . . . . ?
C59 C76 C78 C9 -173.4(2) . . . . ?
C59 C76 C78 C20 2.3(3) . . . . ?
C60 N3 C25 N4 0.6(3) . . . . ?
C60 C50 C52 N4 0.5(3) . . . . ?
C60 C50 C52 C26 -178.44(19) . . . . ?
C60 C50 C93 C16 3.7(3) . . . . ?
C60 C50 C93 C46 -176.97(19) . . . . ?
C68 C20 C78 C9 173.2(2) . . . . ?
C68 C20 C78 C76 -2.4(3) . . . . ?
C68 C44 C59 C76 -0.2(3) . . . . ?
C68 C44 C72 C3 -179.4(2) . . . . ?
C68 C44 C72 C16 2.5(3) . . . . ?
C70 C18 C47 C19 2.8(3) . . . . ?
C70 C65 C81 C19 1.5(4) . . . . ?
C72 C3 C18 C47 57.6(3) . . . . ?
C72 C3 C18 C70 -121.2(2) . . . . ?
C72 C3 C51 C32 161.3(2) . . . . ?
C72 C3 C51 C46 -21.4(3) . . . . ?
C72 C16 C93 C46 -9.6(3) . . . . ?
C72 C16 C93 C50 169.70(19) . . . . ?
C72 C44 C59 C76 174.2(2) . . . . ?
C72 C44 C68 C20 -174.44(19) . . . . ?
C72 C44 C68 C74 3.1(3) . . . . ?
C74 N1 C1 N2 0.1(4) . . . . ?
C74 C4 C16 C72 5.5(3) . . . . ?
C74 C4 C16 C93 179.48(19) . . . . ?
C74 C4 C82 N2 1.3(3) . . . . ?
C74 C4 C82 C60 -176.40(19) . . . . ?
C78 C20 C68 C44 1.2(3) . . . . ?
C78 C20 C68 C74 -176.5(2) . . . . ?
C79 C75 C84 C27 13.5(3) . . . . ?
C79 C75 C84 C54 -167.1(2) . . . . ?
C80 C10 C27 C84 3.2(3) . . . . ?
C80 C10 C90 C13 -163.1(2) . . . . ?
C80 C10 C90 C32 13.3(3) . . . . ?
C80 C26 C52 N4 176.11(19) . . . . ?
C80 C26 C52 C50 -4.9(3) . . . . ?
C80 C26 C54 C84 1.5(3) . . . . ?
C80 C46 C51 C3 -159.69(19) . . . . ?
C80 C46 C51 C32 17.8(3) . . . . ?
C80 C46 C93 C16 175.05(19) . . . . ?
C80 C46 C93 C50 -4.3(3) . . . . ?
C81 C19 C47 C18 -0.6(4) . . . . ?
C81 C65 C70 Se01 179.8(2) . . . . ?
C81 C65 C70 C18 0.7(4) . . . . ?
C82 N2 C1 N1 -0.6(4) . . . . ?
C82 C4 C16 C72 -172.1(2) . . . . ?
C82 C4 C16 C93 1.8(3) . . . . ?
C82 C4 C74 N1 -1.7(3) . . . . ?
C82 C4 C74 C68 178.07(19) . . . . ?
C85 C9 C78 C20 -114.9(3) . . . . ?
C85 C9 C78 C76 60.5(3) . . . . ?
C86 C22 C32 C51 -178.6(2) . . . . ?
C86 C22 C32 C90 -4.6(3) . . . . ?
C89 C9 C78 C20 4.5(4) . . . . ?
C89 C9 C78 C76 179.9(3) . . . . ?
C90 C10 C27 C84 -175.5(2) . . . . ?
C90 C10 C80 C26 173.00(19) . . . . ?
C90 C10 C80 C46 -12.2(3) . . . . ?
C90 C13 C31 C86 -2.9(3) . . . . ?
C90 C32 C51 C3 160.9(2) . . . . ?
C90 C32 C51 C46 -16.4(3) . . . . ?
C93 C16 C72 C3 1.1(3) . . . . ?
C93 C16 C72 C44 179.35(19) . . . . ?
C93 C46 C51 C3 12.6(3) . . . . ?
C93 C46 C51 C32 -169.88(19) . . . . ?
C93 C46 C80 C10 -175.93(19) . . . . ?
C93 C46 C80 C26 -1.2(3) . . . . ?
C93 C50 C52 N4 178.44(19) . . . . ?
C93 C50 C52 C26 -0.5(3) . . . . ?
C93 C50 C60 N3 -178.90(19) . . . . ?
C93 C50 C60 C82 -0.5(3) . . . . ?
Se02 C24 C40 C56 -6.8(3) . . . . ?
Se02 C24 C40 C67 176.75(16) . . . . ?
Se02 C24 C71 C73 -179.80(18) . . . . ?
N5 C30 C94 C8 1.3(3) . . . . ?
N5 C30 C94 C14 -179.97(19) . . . . ?
N6 C8 C38 N7 0.6(3) . . . . ?
N6 C8 C38 C36 178.49(19) . . . . ?
N6 C8 C94 C14 -179.43(19) . . . . ?
N6 C8 C94 C30 -0.7(3) . . . . ?
C2 N7 C38 C8 176.55(19) . . . . ?
C2 N7 C38 C36 -1.3(3) . . . . ?
C2 N8 C92 C36 0.3(3) . . . . ?
C2 N8 C92 C42 179.24(19) . . . . ?
C6 C14 C58 C36 -179.01(19) . . . . ?
C6 C14 C58 C55 -5.2(3) . . . . ?
C6 C14 C94 C8 -179.40(19) . . . . ?
C6 C14 C94 C30 1.9(3) . . . . ?
C6 C48 C56 C40 148.7(2) . . . . ?
C6 C48 C56 C55 -17.6(3) . . . . ?
C7 C33 C53 C34 -1.7(3) . . . . ?
C7 C33 C53 C77 -179.8(2) . . . . ?
C8 N6 C66 N5 0.5(3) . . . . ?
C12 C30 C94 C8 -176.22(19) . . . . ?
C12 C30 C94 C14 2.5(3) . . . . ?
C12 C34 C53 C33 -0.4(3) . . . . ?
C12 C34 C53 C77 177.6(2) . . . . ?
C14 C6 C48 C28 -173.35(19) . . . . ?
C14 C6 C48 C56 10.2(3) . . . . ?
C14 C6 C62 C7 -172.69(19) . . . . ?
C14 C6 C62 C12 2.8(3) . . . . ?
C23 C39 C61 C63 -72.7(5) . . . . ?
C23 C39 C61 C69 106.4(5) . . . . ?
C24 C40 C56 C48 71.7(3) . . . . ?
C24 C40 C56 C55 -121.6(2) . . . . ?
C24 C40 C67 C15 3.9(3) . . . . ?
C24 C71 C73 C15 2.2(4) . . . . ?
C28 C48 C56 C40 -27.5(3) . . . . ?
C28 C48 C56 C55 166.24(19) . . . . ?
C30 N5 C66 N6 0.0(3) . . . . ?
C30 C12 C34 C53 -176.19(19) . . . . ?
C30 C12 C62 C6 1.6(3) . . . . ?
C30 C12 C62 C7 177.16(19) . . . . ?
C33 C7 C62 C6 174.0(2) . . . . ?
C33 C7 C62 C12 -1.5(3) . . . . ?
C33 C7 C64 C17 5.1(3) . . . . ?
C33 C7 C64 C28 -179.6(2) . . . . ?
C33 C53 C77 C11 70.9(3) . . . . ?
C33 C53 C77 C21 -169.7(2) . . . . ?
C33 C53 C77 C83 -49.1(3) . . . . ?
C34 C12 C30 N5 -4.2(3) . . . . ?
C34 C12 C30 C94 173.40(19) . . . . ?
C34 C12 C62 C6 -175.99(19) . . . . ?
C34 C12 C62 C7 -0.5(3) . . . . ?
C34 C53 C77 C11 -107.1(3) . . . . ?
C34 C53 C77 C21 12.4(3) . . . . ?
C34 C53 C77 C83 132.9(2) . . . . ?
C38 N7 C2 N8 0.4(3) . . . . ?
C38 C8 C94 C14 -2.0(3) . . . . ?
C38 C8 C94 C30 176.72(18) . . . . ?
C38 C36 C58 C14 -1.1(3) . . . . ?
C38 C36 C58 C55 -174.91(19) . . . . ?
C38 C36 C92 N8 -1.1(3) . . . . ?
C38 C36 C92 C42 179.94(18) . . . . ?
C39 C61 C63 C42 -178.1(2) . . . . ?
C39 C61 C69 C57 177.1(2) . . . . ?
C40 C24 C71 C73 0.7(4) . . . . ?
C41 C17 C64 C7 172.2(2) . . . . ?
C41 C17 C64 C28 -3.1(4) . . . . ?
C41 C29 C49 Se02 -174.64(19) . . . . ?
C41 C29 C49 C28 1.2(4) . . . . ?
C45 C39 C61 C63 171.1(5) . . . . ?
C45 C39 C61 C69 -9.8(6) . . . . ?
C48 C6 C14 C58 1.0(3) . . . . ?
C48 C6 C14 C94 -178.18(19) . . . . ?
C48 C6 C62 C7 0.9(3) . . . . ?
C48 C6 C62 C12 176.38(19) . . . . ?
C48 C28 C49 Se02 -8.5(3) . . . . ?
C48 C28 C49 C29 176.1(2) . . . . ?
C48 C28 C64 C7 9.6(3) . . . . ?
C48 C28 C64 C17 -175.0(2) . . . . ?
C49 C28 C48 C6 157.5(2) . . . . ?
C49 C28 C48 C56 -26.4(3) . . . . ?
C49 C28 C64 C7 -166.51(19) . . . . ?
C49 C28 C64 C17 8.8(3) . . . . ?
C49 C29 C41 C17 5.0(4) . . . . ?
C56 C40 C67 C15 -172.9(2) . . . . ?
C56 C55 C58 C14 -2.0(3) . . . . ?
C56 C55 C58 C36 171.63(19) . . . . ?
C56 C55 C88 C42 -170.1(2) . . . . ?
C56 C55 C88 C57 14.1(3) . . . . ?
C58 C14 C94 C8 1.4(3) . . . . ?
C58 C14 C94 C30 -177.21(19) . . . . ?
C58 C36 C38 N7 178.42(19) . . . . ?
C58 C36 C38 C8 0.6(3) . . . . ?
C58 C36 C92 N8 -177.95(19) . . . . ?
C58 C36 C92 C42 3.1(3) . . . . ?
C58 C55 C56 C40 -153.19(19) . . . . ?
C58 C55 C56 C48 13.6(3) . . . . ?
C58 C55 C88 C42 9.1(3) . . . . ?
C58 C55 C88 C57 -166.6(2) . . . . ?
C62 C6 C14 C58 174.59(19) . . . . ?
C62 C6 C14 C94 -4.6(3) . . . . ?
C62 C6 C48 C28 13.1(3) . . . . ?
C62 C6 C48 C56 -163.26(19) . . . . ?
C62 C7 C33 C53 2.7(3) . . . . ?
C62 C7 C64 C17 -170.8(2) . . . . ?
C62 C7 C64 C28 4.6(3) . . . . ?
C62 C12 C30 N5 178.18(19) . . . . ?
C62 C12 C30 C94 -4.3(3) . . . . ?
C62 C12 C34 C53 1.4(3) . . . . ?
C63 C42 C88 C55 177.86(19) . . . . ?
C63 C42 C88 C57 -6.1(3) . . . . ?
C63 C42 C92 N8 -2.9(3) . . . . ?
C63 C42 C92 C36 176.03(19) . . . . ?
C63 C61 C69 C57 -3.8(3) . . . . ?
C64 C7 C33 C53 -173.2(2) . . . . ?
C64 C7 C62 C6 -9.9(3) . . . . ?
C64 C7 C62 C12 174.50(19) . . . . ?
C64 C17 C41 C29 -4.1(4) . . . . ?
C64 C28 C48 C6 -18.3(3) . . . . ?
C64 C28 C48 C56 157.8(2) . . . . ?
C64 C28 C49 Se02 167.38(16) . . . . ?
C64 C28 C49 C29 -8.0(3) . . . . ?
C66 N5 C30 C12 176.51(19) . . . . ?
C66 N5 C30 C94 -1.0(3) . . . . ?
C66 N6 C8 C38 -177.56(19) . . . . ?
C66 N6 C8 C94 -0.1(3) . . . . ?
C67 C15 C73 C71 -2.0(4) . . . . ?
C67 C40 C56 C48 -111.7(2) . . . . ?
C67 C40 C56 C55 55.0(3) . . . . ?
C69 C57 C88 C42 5.1(3) . . . . ?
C69 C57 C88 C55 -178.9(2) . . . . ?
C69 C61 C63 C42 2.7(3) . . . . ?
C71 C24 C40 C56 172.8(2) . . . . ?
C71 C24 C40 C67 -3.7(3) . . . . ?
C73 C15 C67 C40 -1.1(3) . . . . ?
C88 C42 C63 C61 2.3(3) . . . . ?
C88 C42 C92 N8 179.46(19) . . . . ?
C88 C42 C92 C36 -1.6(3) . . . . ?
C88 C55 C56 C40 26.1(3) . . . . ?
C88 C55 C56 C48 -167.11(19) . . . . ?
C88 C55 C58 C14 178.66(18) . . . . ?
C88 C55 C58 C36 -7.7(3) . . . . ?
C88 C57 C69 C61 -0.2(4) . . . . ?
C91 C39 C61 C63 47.0(8) . . . . ?
C91 C39 C61 C69 -134.0(8) . . . . ?
C92 N8 C2 N7 0.1(3) . . . . ?
C92 C36 C38 N7 1.7(3) . . . . ?
C92 C36 C38 C8 -176.19(18) . . . . ?
C92 C36 C58 C14 175.49(19) . . . . ?
C92 C36 C58 C55 1.7(3) . . . . ?
C92 C42 C63 C61 -175.3(2) . . . . ?
C92 C42 C88 C55 -4.6(3) . . . . ?
C92 C42 C88 C57 171.47(19) . . . . ?
C94 C8 C38 N7 -176.97(19) . . . . ?
C94 C8 C38 C36 1.0(3) . . . . ?
C94 C14 C58 C36 0.1(3) . . . . ?
C94 C14 C58 C55 173.96(19) . . . . ?
C23A C39 C61 C63 -42.0(11) . . . . ?
C23A C39 C61 C69 137.1(11) . . . . ?
C91A C39 C61 C63 72.8(6) . . . . ?
C91A C39 C61 C69 -108.1(5) . . . . ?
C45A C39 C61 C63 -171.9(11) . . . . ?
C45A C39 C61 C69 7.2(11) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.037 0.523 0.908 18 0 ' '
2 0.500 1.000 1.000 108 32 ' '
3 0.483 0.663 -0.018 29 0 ' '
4 0.516 0.337 0.018 28 0 ' '
5 0.962 0.476 0.095 17 0 ' '

