# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2frxdj
_database_code_depnum_ccdc_archive 'CCDC 2257308'
loop_
_audit_author_name
_audit_author_address
'Fu Lizhi'
;Central South University
China
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2023-02-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 In N6'
_chemical_formula_sum            'C27 H21 In N6'
_chemical_formula_weight         544.32
_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'
In In -0.7276 1.3100 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1797(10)
_cell_length_b                   15.4641(10)
_cell_length_c                   9.7077(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.032(3)
_cell_angle_gamma                90
_cell_volume                     2398.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6100
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.632
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16041
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         1.274
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.975
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3890
_reflns_number_total             5341
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1181P)²+17.4835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2627
_refine_ls_wR_factor_ref         0.2823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 N6, C23, C24, C26, C25, C27, C21, C20, C19, C22, N5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 In1, N5, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
In1 \\sim N5 \\sim N6: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
N6 \\sim C23 \\sim C24 \\sim C26 \\sim C25 \\sim C27 \\sim C21 \\sim C20 \\sim
C19 \\sim C22 \\sim N5: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C1(H1), C21(H21), C20(H20), C19(H19), C17(H17), C9(H9), C3(H3),
 C8(H8), C16(H16), C7(H7), C6(H6), C10(H10), C2(H2), C15(H15), C12(H12),
 C11(H11), C25(H25), C24(H24), C27(H27), C26(H26)
4.b Fitted pentagon refined as free rotating group:
 C22(C21,C20,C19,N5)
4.c Fitted hexagon refined as free rotating group:
 C25(C24,C23,N6,C27,C26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.74686(4) 0.51037(4) 0.50456(6) 0.0585(3) Uani 1 1 d . U . . .
N4 N 0.6872(4) 0.3813(4) 0.5504(8) 0.0544(17) Uani 1 1 d . . . . .
N2 N 0.8107(5) 0.6415(5) 0.4936(8) 0.0587(18) Uani 1 1 d . . . . .
N1 N 0.6867(4) 0.5944(5) 0.6368(7) 0.0547(17) Uani 1 1 d . . . . .
N3 N 0.8407(5) 0.4442(7) 0.6429(10) 0.078(2) Uani 1 1 d . . . . .
C4 C 0.7067(6) 0.6794(6) 0.6305(9) 0.060(2) Uani 1 1 d . . . . .
C14 C 0.7399(7) 0.3293(6) 0.6389(11) 0.069(3) Uani 1 1 d . . . . .
C18 C 0.6092(6) 0.3526(6) 0.4994(11) 0.063(2) Uani 1 1 d . . . . .
H18 H 0.574443 0.387743 0.437666 0.075 Uiso 1 1 calc R U . . .
C5 C 0.7744(6) 0.7047(6) 0.5563(10) 0.060(2) Uani 1 1 d . . . . .
C1 C 0.6236(6) 0.5882(8) 0.7124(9) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.597447 0.536998 0.731420 0.087 Uiso 1 1 calc R U . . .
C22 C 0.6608(4) 0.5228(5) 0.1889(7) 0.0787(9) Uani 1 1 d G U . . .
C21 C 0.5885(5) 0.5526(6) 0.0994(5) 0.0794(9) Uani 1 1 d G U . . .
H21 H 0.580150 0.551445 0.002389 0.095 Uiso 1 1 calc R U . . .
C20 C 0.5312(4) 0.5845(5) 0.1839(7) 0.0786(9) Uani 1 1 d G U . . .
H20 H 0.478685 0.607893 0.152044 0.094 Uiso 1 1 calc R U . . .
C19 C 0.5680(4) 0.5744(5) 0.3257(6) 0.0776(9) Uani 1 1 d G U . . .
H19 H 0.543935 0.590060 0.402964 0.093 Uiso 1 1 calc R U . . .
N5 N 0.6481(4) 0.5363(5) 0.3288(6) 0.0768(9) Uani 1 1 d G U . . .
C17 C 0.5797(7) 0.2747(7) 0.5345(13) 0.078(3) Uani 1 1 d . . . . .
H17 H 0.525390 0.257472 0.499527 0.094 Uiso 1 1 calc R U . . .
C13 C 0.8218(6) 0.3630(8) 0.6828(12) 0.074(3) Uani 1 1 d . . . . .
C9 C 0.8725(7) 0.6623(8) 0.4189(13) 0.084(3) Uani 1 1 d . . . . .
H9 H 0.897855 0.618588 0.374779 0.101 Uiso 1 1 calc R U . . .
C3 C 0.6584(8) 0.7277(8) 0.7048(11) 0.082(3) Uani 1 1 d . . . . .
H3 H 0.660999 0.787182 0.718412 0.098 Uiso 1 1 calc R U . . .
C8 C 0.8982(8) 0.7459(9) 0.4072(15) 0.095(4) Uani 1 1 d . . . . .
H8 H 0.942828 0.758292 0.360675 0.114 Uiso 1 1 calc R U . . .
C16 C 0.6319(8) 0.2222(8) 0.6227(17) 0.099(4) Uani 1 1 d . . . . .
H16 H 0.613285 0.168163 0.646661 0.119 Uiso 1 1 calc R U . . .
C7 C 0.8579(9) 0.8104(9) 0.4641(15) 0.102(4) Uani 1 1 d . . . . .
H7 H 0.872594 0.867802 0.452496 0.123 Uiso 1 1 calc R U . . .
C6 C 0.7972(8) 0.7908(7) 0.5367(13) 0.081(3) Uani 1 1 d . . . . .
H6 H 0.769353 0.835038 0.575208 0.097 Uiso 1 1 calc R U . . .
C10 C 0.9221(7) 0.4605(11) 0.7003(16) 0.103(4) Uani 1 1 d . . . . .
H10 H 0.951809 0.510666 0.688125 0.124 Uiso 1 1 calc R U . . .
C2 C 0.6036(8) 0.6694(10) 0.7571(13) 0.094(4) Uani 1 1 d . . . . .
H2 H 0.562430 0.682825 0.810659 0.112 Uiso 1 1 calc R U . . .
C15 C 0.7105(8) 0.2483(8) 0.6754(16) 0.096(4) Uani 1 1 d . . . . .
H15 H 0.745187 0.212414 0.735929 0.115 Uiso 1 1 calc R U . . .
C12 C 0.8910(8) 0.3287(11) 0.7698(19) 0.119(5) Uani 1 1 d . . . . .
H12 H 0.894358 0.274821 0.812894 0.143 Uiso 1 1 calc R U . . .
C11 C 0.9526(8) 0.3897(13) 0.7792(18) 0.124(6) Uani 1 1 d . . . . .
H11 H 1.006063 0.384464 0.830181 0.148 Uiso 1 1 calc R U . . .
C25 C 0.8353(5) 0.4356(5) 0.0452(5) 0.0825(10) Uani 1 1 d G U . . .
H25 H 0.848901 0.424965 -0.042802 0.099 Uiso 1 1 calc R U . . .
C24 C 0.7584(4) 0.4723(5) 0.0582(6) 0.0818(9) Uani 1 1 d G U . . .
H24 H 0.720699 0.486271 -0.021154 0.098 Uiso 1 1 calc R U . . .
C23 C 0.7380(4) 0.4882(5) 0.1897(7) 0.0801(9) Uani 1 1 d G U . . .
N6 N 0.7945(4) 0.4674(5) 0.3083(5) 0.0785(9) Uani 1 1 d G U . . .
C27 C 0.8713(4) 0.4306(5) 0.2953(6) 0.0802(9) Uani 1 1 d G U . . .
H27 H 0.909018 0.416677 0.374646 0.096 Uiso 1 1 calc R U . . .
C26 C 0.8917(4) 0.4147(5) 0.1638(7) 0.0813(10) Uani 1 1 d G U . . .
H26 H 0.943062 0.390167 0.155101 0.098 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
In1 N4 2.291(7) . ?
In1 N2 2.285(7) . ?
In1 N1 2.162(7) . ?
In1 N3 2.126(9) . ?
In1 N5 2.184(5) . ?
In1 N6 2.264(5) . ?
N4 C14 1.371(12) . ?
N4 C18 1.356(11) . ?
N2 C5 1.336(12) . ?
N2 C9 1.362(13) . ?
N1 C4 1.358(12) . ?
N1 C1 1.351(11) . ?
N3 C13 1.362(15) . ?
N3 C10 1.370(13) . ?
C4 C5 1.456(13) . ?
C4 C3 1.366(14) . ?
C14 C13 1.426(15) . ?
C14 C15 1.404(15) . ?
C18 H18 0.9300 . ?
C18 C17 1.358(13) . ?
C5 C6 1.401(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(17) . ?
C22 C21 1.4200 . ?
C22 N5 1.4200 . ?
C22 C23 1.359(8) . ?
C21 H21 0.9300 . ?
C21 C20 1.4200 . ?
C20 H20 0.9300 . ?
C20 C19 1.4200 . ?
C19 H19 0.9300 . ?
C19 N5 1.4200 . ?
C17 H17 0.9300 . ?
C17 C16 1.372(17) . ?
C13 C12 1.396(17) . ?
C9 H9 0.9300 . ?
C9 C8 1.367(16) . ?
C3 H3 0.9300 . ?
C3 C2 1.413(17) . ?
C8 H8 0.9300 . ?
C8 C7 1.356(19) . ?
C16 H16 0.9300 . ?
C16 C15 1.355(18) . ?
C7 H7 0.9300 . ?
C7 C6 1.331(16) . ?
C6 H6 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.38(2) . ?
C2 H2 0.9300 . ?
C15 H15 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.37(2) . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C25 C26 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 N6 1.3900 . ?
N6 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 In1 N4 171.6(3) . . ?
N1 In1 N4 99.5(3) . . ?
N1 In1 N2 75.1(3) . . ?
N1 In1 N5 90.7(3) . . ?
N1 In1 N6 157.0(3) . . ?
N3 In1 N4 74.8(3) . . ?
N3 In1 N2 100.0(3) . . ?
N3 In1 N1 104.9(3) . . ?
N3 In1 N5 160.9(3) . . ?
N3 In1 N6 95.0(3) . . ?
N5 In1 N4 91.9(3) . . ?
N5 In1 N2 94.7(3) . . ?
N5 In1 N6 72.5(3) . . ?
N6 In1 N4 96.7(3) . . ?
N6 In1 N2 90.3(3) . . ?
C14 N4 In1 113.2(6) . . ?
C18 N4 In1 127.6(6) . . ?
C18 N4 C14 119.2(8) . . ?
C5 N2 In1 113.2(6) . . ?
C5 N2 C9 118.7(9) . . ?
C9 N2 In1 127.6(7) . . ?
C4 N1 In1 115.0(6) . . ?
C1 N1 In1 136.8(8) . . ?
C1 N1 C4 107.4(9) . . ?
C13 N3 In1 116.9(7) . . ?
C13 N3 C10 107.4(11) . . ?
C10 N3 In1 135.6(10) . . ?
N1 C4 C5 119.1(8) . . ?
N1 C4 C3 110.2(9) . . ?
C3 C4 C5 130.7(10) . . ?
N4 C14 C13 115.5(9) . . ?
N4 C14 C15 118.6(10) . . ?
C15 C14 C13 125.9(10) . . ?
N4 C18 H18 118.6 . . ?
N4 C18 C17 122.8(10) . . ?
C17 C18 H18 118.6 . . ?
N2 C5 C4 116.5(8) . . ?
N2 C5 C6 119.3(9) . . ?
C6 C5 C4 123.8(10) . . ?
N1 C1 H1 125.0 . . ?
N1 C1 C2 109.9(11) . . ?
C2 C1 H1 125.0 . . ?
N5 C22 C21 108.0 . . ?
C23 C22 C21 143.1(6) . . ?
C23 C22 N5 108.8(6) . . ?
C22 C21 H21 126.0 . . ?
C20 C21 C22 108.0 . . ?
C20 C21 H21 126.0 . . ?
C21 C20 H20 126.0 . . ?
C21 C20 C19 108.0 . . ?
C19 C20 H20 126.0 . . ?
C20 C19 H19 126.0 . . ?
C20 C19 N5 108.0 . . ?
N5 C19 H19 126.0 . . ?
C22 N5 In1 121.5(4) . . ?
C19 N5 In1 130.2(4) . . ?
C19 N5 C22 108.0 . . ?
C18 C17 H17 120.8 . . ?
C18 C17 C16 118.4(11) . . ?
C16 C17 H17 120.8 . . ?
N3 C13 C14 119.4(9) . . ?
N3 C13 C12 109.1(11) . . ?
C12 C13 C14 131.4(12) . . ?
N2 C9 H9 119.1 . . ?
N2 C9 C8 121.8(12) . . ?
C8 C9 H9 119.1 . . ?
C4 C3 H3 126.7 . . ?
C4 C3 C2 106.6(11) . . ?
C2 C3 H3 126.7 . . ?
C9 C8 H8 120.3 . . ?
C7 C8 C9 119.3(12) . . ?
C7 C8 H8 120.3 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(11) . . ?
C15 C16 H16 119.7 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.3(12) . . ?
C6 C7 H7 120.4 . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.4(12) . . ?
C7 C6 H6 119.3 . . ?
N3 C10 H10 125.8 . . ?
N3 C10 C11 108.4(13) . . ?
C11 C10 H10 125.8 . . ?
C1 C2 C3 105.9(10) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(12) . . ?
C16 C15 H15 119.8 . . ?
C13 C12 H12 126.7 . . ?
C11 C12 C13 106.6(14) . . ?
C11 C12 H12 126.7 . . ?
C10 C11 H11 125.8 . . ?
C12 C11 C10 108.5(12) . . ?
C12 C11 H11 125.8 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 C24 114.5(6) . . ?
C22 C23 N6 125.5(6) . . ?
N6 C23 C24 120.0 . . ?
C23 N6 In1 111.3(4) . . ?
C27 N6 In1 128.6(4) . . ?
C27 N6 C23 120.0 . . ?
N6 C27 H27 120.0 . . ?
N6 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?

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
In1 N4 C14 C13 -1.7(11) . . . . ?
In1 N4 C14 C15 179.9(9) . . . . ?
In1 N4 C18 C17 -179.4(8) . . . . ?
In1 N2 C5 C4 5.3(10) . . . . ?
In1 N2 C5 C6 -168.7(8) . . . . ?
In1 N2 C9 C8 171.6(10) . . . . ?
In1 N1 C4 C5 -9.7(10) . . . . ?
In1 N1 C4 C3 173.0(7) . . . . ?
In1 N1 C1 C2 -169.4(8) . . . . ?
In1 N3 C13 C14 -4.3(14) . . . . ?
In1 N3 C13 C12 178.4(9) . . . . ?
In1 N3 C10 C11 -177.2(10) . . . . ?
In1 N6 C27 C26 -174.9(5) . . . . ?
N4 C14 C13 N3 4.0(15) . . . . ?
N4 C14 C13 C12 -179.4(13) . . . . ?
N4 C14 C15 C16 1(2) . . . . ?
N4 C18 C17 C16 -1.6(17) . . . . ?
N2 C5 C6 C7 -4.3(18) . . . . ?
N2 C9 C8 C7 -4(2) . . . . ?
N1 C4 C5 N2 2.7(13) . . . . ?
N1 C4 C5 C6 176.3(10) . . . . ?
N1 C4 C3 C2 -1.7(12) . . . . ?
N1 C1 C2 C3 0.0(13) . . . . ?
N3 C13 C12 C11 -1.4(18) . . . . ?
N3 C10 C11 C12 0.9(19) . . . . ?
C4 N1 C1 C2 -1.0(11) . . . . ?
C4 C5 C6 C7 -177.8(11) . . . . ?
C4 C3 C2 C1 1.0(13) . . . . ?
C14 N4 C18 C17 1.5(14) . . . . ?
C14 C13 C12 C11 -178.3(13) . . . . ?
C18 N4 C14 C13 177.4(9) . . . . ?
C18 N4 C14 C15 -1.0(15) . . . . ?
C18 C17 C16 C15 1(2) . . . . ?
C5 N2 C9 C8 0.2(17) . . . . ?
C5 C4 C3 C2 -178.7(10) . . . . ?
C1 N1 C4 C5 179.1(8) . . . . ?
C1 N1 C4 C3 1.7(11) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C22 C23 N6 In1 -5.5(7) . . . . ?
C22 C23 N6 C27 178.8(8) . . . . ?
C21 C22 N5 In1 -174.9(6) . . . . ?
C21 C22 N5 C19 0.0 . . . . ?
C21 C22 C23 C24 -1.8(12) . . . . ?
C21 C22 C23 N6 179.3(7) . . . . ?
C21 C20 C19 N5 0.0 . . . . ?
C20 C19 N5 In1 174.2(6) . . . . ?
C20 C19 N5 C22 0.0 . . . . ?
N5 C22 C21 C20 0.0 . . . . ?
N5 C22 C23 C24 -179.6(4) . . . . ?
N5 C22 C23 N6 1.5(8) . . . . ?
C17 C16 C15 C14 -1(2) . . . . ?
C13 N3 C10 C11 -1.7(16) . . . . ?
C13 C14 C15 C16 -177.6(13) . . . . ?
C13 C12 C11 C10 0(2) . . . . ?
C9 N2 C5 C4 177.8(9) . . . . ?
C9 N2 C5 C6 3.8(15) . . . . ?
C9 C8 C7 C6 4(2) . . . . ?
C3 C4 C5 N2 179.4(10) . . . . ?
C3 C4 C5 C6 -6.9(17) . . . . ?
C8 C7 C6 C5 0(2) . . . . ?
C10 N3 C13 C14 179.2(11) . . . . ?
C10 N3 C13 C12 1.9(15) . . . . ?
C15 C14 C13 N3 -177.8(12) . . . . ?
C15 C14 C13 C12 -1(2) . . . . ?
C25 C24 C23 C22 -178.9(7) . . . . ?
C25 C24 C23 N6 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C24 C23 N6 In1 175.7(4) . . . . ?
C24 C23 N6 C27 0.0 . . . . ?
C23 C22 C21 C20 -177.8(12) . . . . ?
C23 C22 N5 In1 3.7(7) . . . . ?
C23 C22 N5 C19 178.6(7) . . . . ?
C23 N6 C27 C26 0.0 . . . . ?
N6 C27 C26 C25 0.0 . . . . ?
C26 C25 C24 C23 0.0 . . . . ?

_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_mf2021825a_0m
_database_code_depnum_ccdc_archive 'CCDC 2257309'
loop_
_audit_author_name
_audit_author_address
'Fu Lizhi'
;Central South University
China
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2024-01-16 downloaded from the CCDC.
;
_audit_creation_date             2022-09-12
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H33 In N6'
_chemical_formula_sum            'C33 H33 In N6'
_chemical_formula_weight         628.47
_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'
In In -0.7276 1.3100 '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'

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

_cell_length_a                   9.9431(2)
_cell_length_b                   10.4086(2)
_cell_length_c                   14.7800(3)
_cell_angle_alpha                83.547(2)
_cell_angle_beta                 80.2990(10)
_cell_angle_gamma                74.8850(10)
_cell_volume                     1451.83(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6595
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7039
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18624
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.988
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5276
_reflns_number_total             6583
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6583
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0734P)²+0.4573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C9-C013
 1.54 with sigma of 0.002
 C017-C2
 1.54 with sigma of 0.001
 C017-C010
 1.54 with sigma of 0.001
 C017-C2
 1.54 with sigma of 0.001
 C0-C2
 1.54 with sigma of 0.001
 In1-N3 \\sim In1-N7
 with sigma of 0.02
 In1-N4 \\sim In1-N8
 with sigma of 0.02
 C00G-C00P \\sim C5-C6
 with sigma of 0.04
 C010-C1 \\sim C2-C1A
 with sigma of 0.04
 C00G-C1 \\sim C5-C1A
 with sigma of 0.02
 N3-C013 \\sim N7-C4
 with sigma of 0.02
 N4-C011 \\sim N8-C8
 with sigma of 0.04
 C1-C00Z \\sim C1A-C00{
 with sigma of 0.04
 N3-C00G \\sim N7-C5
 with sigma of 0.02
 N4-C1 \\sim N8-C1A
 with sigma of 0.02
 N4-C00Z \\sim N8-C00{
 with sigma of 0.02
 C013-C00H \\sim C4-C3
 with sigma of 0.02
 C1-C00P \\sim C1A-C6
 with sigma of 0.02
 C00P-C016 \\sim C6-C7
 with sigma of 0.02
 C016-C011 \\sim C7-C8
 with sigma of 0.02
 C00H-C010 \\sim C3-C2
 with sigma of 0.02
 C00G-N4 \\sim C5-N8
 with sigma of 0.04
 C011-C00Z \\sim C8-C00{
 with sigma of 0.02
 C010-C00G \\sim C2-C5
 with sigma of 0.02
 N4-C00P \\sim N8-C6
 with sigma of 0.04
 C1-C016 \\sim C1A-C7
 with sigma of 0.04
 In1-C1 \\sim In1-C1A
 with sigma of 0.04
 In1-C00Z \\sim In1-C00{
 with sigma of 0.04
 N3-C1 \\sim N7-C1A
 with sigma of 0.04
 C00P-C011 \\sim C6-C8
 with sigma of 0.04
 C016-C00Z \\sim C7-C00{
 with sigma of 0.04
 C013-C00G \\sim C4-C5
 with sigma of 0.04
 C00H-C00G \\sim C3-C5
 with sigma of 0.04
 In1-C013 \\sim In1-C4
 with sigma of 0.04
 In1-C00G \\sim In1-C5
 with sigma of 0.04
 N3-C00H \\sim N7-C3
 with sigma of 0.04
 N3-C010 \\sim N7-C2
 with sigma of 0.04
 C013-C010 \\sim C4-C2
 with sigma of 0.04
2. Rigid body (RIGU) restrains
 N3, C016, C1, C013, C00Z, C00H, C00P, C010, C011, C00G, C017, N4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C0, C7, C1A, C2, C00{, C3, C6, C4, C8, N7, N8, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(N7)=
 Sof(C5)=Sof(C1A)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C00{)=
 Sof(H00{)=Sof(N8)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(1)
 Sof(N3)=Sof(C013)=Sof(C00H)=Sof(H00H)=Sof(C010)=Sof(C00G)=Sof(N4)=Sof(C1)=
 Sof(C00P)=Sof(H00P)=Sof(C016)=Sof(H016)=Sof(C011)=Sof(H011)=Sof(C00Z)=
 Sof(H00Z)=Sof(C017)=Sof(H01A)=Sof(H01B)=Sof(H01C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00A(H00A), C00C(H00C), C00P(H00P), C016(H016), C011(H011),
 C00Z(H00Z), C00I(H00I), C00K(H00K), C00N(H00N), C00O(H00O), C00S(H00S),
 C00U(H00U), C00V(H00V), C00X(H00X), C3(H3), C6(H6), C7(H7), C8(H8), C00{(H00{)
4.b Fitted pentagon refined as free rotating group:
 N3(C013,C00H,C010,C00G)
4.c Fitted hexagon refined as free rotating group:
 N4(C1,C00P,C016,C011,C00Z)
4.d Idealised Me refined as rotating group:
 C00L(H00B,H00D,H00E), C00Q(H00F,H00G,H00J), C00R(H00L,H00M,H00Q), C00W(H00R,
 H00T,H00W), C017(H01A,H01B,H01C), C0(H0A,H0B,H0C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C)
;
_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
In1 In 0.27210(3) 0.62805(2) 0.25247(2) 0.03968(11) Uani 1 1 d D . . . .
N1 N 0.0995(4) 0.8089(3) 0.2718(3) 0.0567(9) Uani 1 1 d . . . . .
N6 N 0.1195(4) 0.5224(4) 0.2046(3) 0.0553(9) Uani 1 1 d . . . . .
N5 N 0.3729(4) 0.4120(3) 0.2639(3) 0.0536(9) Uani 1 1 d . . . . .
N2 N 0.1733(4) 0.6123(4) 0.4027(2) 0.0587(9) Uani 1 1 d . . . . .
C006 C 0.2861(4) 0.3324(4) 0.2486(3) 0.0432(8) Uani 1 1 d . . . . .
C007 C 0.1625(4) 0.3898(4) 0.2084(3) 0.0491(9) Uani 1 1 d . . . . .
C008 C 0.0318(4) 0.8212(4) 0.3623(3) 0.0524(10) Uani 1 1 d . . . . .
N3 N 0.4439(6) 0.7220(6) 0.2551(4) 0.0471(18) Uani 0.494(5) 1 d DG . P A 1
C013 C 0.5121(7) 0.7576(7) 0.3220(3) 0.0530(19) Uani 0.494(5) 1 d DG . P A 1
C00H C 0.6183(8) 0.8194(9) 0.2751(4) 0.060(4) Uani 0.494(5) 1 d DG . P A 1
H00H H 0.678895 0.852368 0.302400 0.073 Uiso 0.494(5) 1 calc R U P A 1
C010 C 0.6157(7) 0.8220(7) 0.1791(4) 0.0536(19) Uani 0.494(5) 1 d DG . P A 1
C00G C 0.5079(7) 0.7618(7) 0.1667(3) 0.0424(19) Uani 0.494(5) 1 d DG . P A 1
C00A C 0.4731(5) 0.2037(4) 0.3086(4) 0.0641(13) Uani 1 1 d . . . . .
H00A H 0.537574 0.130894 0.331787 0.077 Uiso 1 1 calc R U . . .
C00B C 0.3491(5) 0.1990(4) 0.2777(3) 0.0552(10) Uani 1 1 d . . . . .
C00C C 0.0849(5) 0.3179(5) 0.1751(4) 0.0638(12) Uani 1 1 d . . . . .
H00C H 0.115035 0.225342 0.176348 0.077 Uiso 1 1 calc R U . . .
C00D C 0.0756(5) 0.7170(5) 0.4303(3) 0.0591(11) Uani 1 1 d . . . . .
N4 N 0.3599(7) 0.6596(6) 0.1055(3) 0.0464(18) Uani 0.494(5) 1 d DG . P A 1
C1 C 0.4590(6) 0.7353(6) 0.0894(3) 0.0438(16) Uani 0.494(5) 1 d DG . P A 1
C00P C 0.5097(8) 0.7739(8) -0.0003(4) 0.061(3) Uani 0.494(5) 1 d DG . P A 1
H00P H 0.575959 0.824566 -0.011055 0.073 Uiso 0.494(5) 1 calc R U P A 1
C016 C 0.4612(8) 0.7368(9) -0.0739(3) 0.073(3) Uani 0.494(5) 1 d DG . P A 1
H016 H 0.495104 0.762610 -0.133868 0.087 Uiso 0.494(5) 1 calc R U P A 1
C011 C 0.3621(7) 0.6611(9) -0.0578(4) 0.070(3) Uani 0.494(5) 1 d DG . P A 1
H011 H 0.329726 0.636237 -0.107027 0.084 Uiso 0.494(5) 1 calc R U P A 1
C00Z C 0.3115(7) 0.6225(8) 0.0319(4) 0.062(3) Uani 0.494(5) 1 d DG . P A 1
H00Z H 0.245203 0.571820 0.042628 0.074 Uiso 0.494(5) 1 calc R U P A 1
C00F C 0.0406(6) 0.9160(5) 0.2207(4) 0.0686(13) Uani 1 1 d . . . . .
C00I C -0.0689(5) 0.9990(5) 0.2763(4) 0.0683(13) Uani 1 1 d . . . . .
H00I H -0.129097 1.078001 0.256993 0.082 Uiso 1 1 calc R U . . .
C00J C 0.4840(5) 0.3339(5) 0.2992(4) 0.0629(12) Uani 1 1 d . . . . .
C00K C 0.2162(6) 0.5062(5) 0.4650(3) 0.0704(13) Uani 1 1 d . . . . .
H00K H 0.284024 0.431956 0.443434 0.084 Uiso 1 1 calc R U . . .
C00L C 0.0881(7) 0.9362(5) 0.1215(4) 0.0821(16) Uani 1 1 d . . . . .
H00B H 0.186017 0.936071 0.111642 0.123 Uiso 1 1 calc R U . . .
H00D H 0.034268 1.020163 0.097995 0.123 Uiso 1 1 calc R U . . .
H00E H 0.074867 0.865423 0.090157 0.123 Uiso 1 1 calc R U . . .
C00M C -0.0702(5) 0.9416(5) 0.3642(4) 0.0708(14) Uani 1 1 d . . . . .
C00N C -0.0044(5) 0.5850(5) 0.1715(4) 0.0691(13) Uani 1 1 d . . . . .
H00N H -0.034423 0.677475 0.170948 0.083 Uiso 1 1 calc R U . . .
C00O C 0.0180(6) 0.7200(6) 0.5236(3) 0.0782(15) Uani 1 1 d . . . . .
H00O H -0.052030 0.793257 0.544549 0.094 Uiso 1 1 calc R U . . .
C00Q C 0.2953(6) 0.0777(5) 0.2759(4) 0.0813(16) Uani 1 1 d . . . . .
H00F H 0.311808 0.051270 0.214038 0.122 Uiso 1 1 calc R U . . .
H00G H 0.196117 0.097721 0.297904 0.122 Uiso 1 1 calc R U . . .
H00J H 0.343526 0.006318 0.314723 0.122 Uiso 1 1 calc R U . . .
C00R C 0.5970(6) 0.3885(5) 0.3219(5) 0.0882(18) Uani 1 1 d . . . . .
H00L H 0.562815 0.437140 0.376009 0.132 Uiso 1 1 calc R U . . .
H00M H 0.624708 0.447124 0.271376 0.132 Uiso 1 1 calc R U . . .
H00Q H 0.676650 0.316525 0.332975 0.132 Uiso 1 1 calc R U . . .
C00S C 0.1662(7) 0.5045(7) 0.5530(4) 0.0860(17) Uani 1 1 d . . . . .
H00S H 0.197744 0.431467 0.593167 0.103 Uiso 1 1 calc R U . . .
C00U C -0.0355(6) 0.3820(6) 0.1404(5) 0.0911(19) Uani 1 1 d . . . . .
H00U H -0.086205 0.333533 0.116638 0.109 Uiso 1 1 calc R U . . .
C00V C -0.0824(6) 0.5195(6) 0.1406(5) 0.0895(18) Uani 1 1 d . . . . .
H00V H -0.166460 0.564299 0.119564 0.107 Uiso 1 1 calc R U . . .
C00W C -0.1746(7) 1.0016(7) 0.4476(5) 0.106(2) Uani 1 1 d . . . . .
H00R H -0.216470 0.934013 0.481454 0.159 Uiso 1 1 calc R U . . .
H00T H -0.246975 1.073754 0.426359 0.159 Uiso 1 1 calc R U . . .
H00W H -0.125254 1.034359 0.486911 0.159 Uiso 1 1 calc R U . . .
C00X C 0.0657(7) 0.6143(8) 0.5837(4) 0.098(2) Uani 1 1 d . . . . .
H00X H 0.029543 0.617043 0.645927 0.117 Uiso 1 1 calc R U . . .
C017 C 0.7118(10) 0.8831(12) 0.1032(7) 0.079(3) Uani 0.494(5) 1 d D . P A 1
H01A H 0.658736 0.927778 0.055215 0.119 Uiso 0.494(5) 1 calc R U P A 1
H01B H 0.788772 0.813538 0.078288 0.119 Uiso 0.494(5) 1 calc R U P A 1
H01C H 0.747674 0.945922 0.128791 0.119 Uiso 0.494(5) 1 calc R U P A 1
C0 C 0.6864(13) 0.8619(14) 0.0368(10) 0.104(5) Uani 0.506(5) 1 d D . P A 2
H0A H 0.777278 0.800047 0.031889 0.156 Uiso 0.506(5) 1 calc R U P A 2
H0B H 0.676450 0.917752 0.086108 0.156 Uiso 0.506(5) 1 calc R U P A 2
H0C H 0.677274 0.916160 -0.019921 0.156 Uiso 0.506(5) 1 calc R U P A 2
C2 C 0.5709(9) 0.7843(9) 0.0563(6) 0.062(2) Uani 0.506(5) 1 d D . P A 2
C3 C 0.5073(14) 0.7404(16) -0.0090(8) 0.072(3) Uani 0.506(5) 1 d D . P A 2
H3 H 0.529982 0.751934 -0.072521 0.087 Uiso 0.506(5) 1 calc R U P A 2
C4 C 0.4083(10) 0.6789(10) 0.0355(6) 0.062(2) Uani 0.506(5) 1 d D . P A 2
N7 N 0.4054(8) 0.6810(8) 0.1256(5) 0.0490(17) Uani 0.506(5) 1 d D . P A 2
C5 C 0.5041(11) 0.7426(11) 0.1419(6) 0.050(2) Uani 0.506(5) 1 d D . P A 2
C1A C 0.5203(8) 0.7579(7) 0.2331(5) 0.0452(16) Uani 0.506(5) 1 d D . P A 2
C6 C 0.6240(12) 0.8069(14) 0.2574(8) 0.059(3) Uani 0.506(5) 1 d D . P A 2
H6 H 0.688594 0.833363 0.210770 0.071 Uiso 0.506(5) 1 calc R U P A 2
C7 C 0.6371(10) 0.8186(10) 0.3464(7) 0.069(2) Uani 0.506(5) 1 d D . P A 2
H7 H 0.708465 0.852965 0.359585 0.082 Uiso 0.506(5) 1 calc R U P A 2
C8 C 0.5433(11) 0.7789(11) 0.4158(7) 0.070(3) Uani 0.506(5) 1 d D . P A 2
H8 H 0.549657 0.783422 0.477395 0.084 Uiso 0.506(5) 1 calc R U P A 2
C00{ C 0.4422(11) 0.7333(11) 0.3906(6) 0.052(2) Uani 0.506(5) 1 d D . P A 2
H00{ H 0.373734 0.711770 0.436548 0.062 Uiso 0.506(5) 1 calc R U P A 2
N8 N 0.4330(7) 0.7161(7) 0.3009(5) 0.0391(15) Uani 0.506(5) 1 d D . P A 2
C9 C 0.4669(14) 0.7328(14) 0.4258(4) 0.073(4) Uani 0.494(5) 1 d D . P A 1
H9A H 0.501563 0.640126 0.444048 0.110 Uiso 0.494(5) 1 calc R U P A 1
H9B H 0.365957 0.756829 0.439184 0.110 Uiso 0.494(5) 1 calc R U P A 1
H9C H 0.504767 0.785974 0.459017 0.110 Uiso 0.494(5) 1 calc R U P A 1
C10 C 0.3258(15) 0.6149(14) -0.0057(9) 0.080(4) Uani 0.506(5) 1 d . . P A 2
H10A H 0.355935 0.615734 -0.070941 0.120 Uiso 0.506(5) 1 calc R U P A 2
H10B H 0.228396 0.661542 0.006288 0.120 Uiso 0.506(5) 1 calc R U P A 2
H10C H 0.337561 0.524355 0.019788 0.120 Uiso 0.506(5) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N1 2.200(3) . ?
In1 N6 2.327(4) . ?
In1 N5 2.211(3) . ?
In1 N2 2.278(4) . ?
In1 N3 2.186(4) . ?
In1 N4 2.223(4) . ?
In1 N7 2.211(7) . ?
In1 N8 2.282(6) . ?
N1 C008 1.396(5) . ?
N1 C00F 1.333(6) . ?
N6 C007 1.333(5) . ?
N6 C00N 1.376(6) . ?
N5 C006 1.400(5) . ?
N5 C00J 1.336(6) . ?
N2 C00D 1.308(6) . ?
N2 C00K 1.382(6) . ?
C006 C007 1.416(6) . ?
C006 C00B 1.417(6) . ?
C007 C00C 1.382(6) . ?
C008 C00D 1.426(7) . ?
C008 C00M 1.391(6) . ?
N3 C013 1.4200 . ?
N3 C00G 1.4200 . ?
C013 C00H 1.4200 . ?
C013 C9 1.537(2) . ?
C00H H00H 0.9300 . ?
C00H C010 1.4200 . ?
C010 C00G 1.4200 . ?
C010 C017 1.5396(10) . ?
C00G C1 1.396(6) . ?
C00A H00A 0.9300 . ?
C00A C00B 1.400(6) . ?
C00A C00J 1.377(6) . ?
C00B C00Q 1.499(6) . ?
C00C H00C 0.9300 . ?
C00C C00U 1.362(7) . ?
C00D C00O 1.402(7) . ?
N4 C1 1.3900 . ?
N4 C00Z 1.3900 . ?
C1 C00P 1.3900 . ?
C00P H00P 0.9300 . ?
C00P C016 1.3900 . ?
C016 H016 0.9300 . ?
C016 C011 1.3900 . ?
C011 H011 0.9300 . ?
C011 C00Z 1.3900 . ?
C00Z H00Z 0.9300 . ?
C00F C00I 1.405(7) . ?
C00F C00L 1.471(8) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.367(8) . ?
C00J C00R 1.483(7) . ?
C00K H00K 0.9300 . ?
C00K C00S 1.312(7) . ?
C00L H00B 0.9600 . ?
C00L H00D 0.9600 . ?
C00L H00E 0.9600 . ?
C00M C00W 1.547(7) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.320(7) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.369(9) . ?
C00Q H00F 0.9600 . ?
C00Q H00G 0.9600 . ?
C00Q H00J 0.9600 . ?
C00R H00L 0.9600 . ?
C00R H00M 0.9600 . ?
C00R H00Q 0.9600 . ?
C00S H00S 0.9300 . ?
C00S C00X 1.370(9) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.384(8) . ?
C00V H00V 0.9300 . ?
C00W H00R 0.9600 . ?
C00W H00T 0.9600 . ?
C00W H00W 0.9600 . ?
C00X H00X 0.9300 . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C0 C2 1.5401(10) . ?
C2 C3 1.412(12) . ?
C2 C5 1.405(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(12) . ?
C4 N7 1.329(10) . ?
C4 C10 1.426(15) . ?
N7 C5 1.370(10) . ?
C5 C1A 1.415(11) . ?
C1A C6 1.375(11) . ?
C1A N8 1.323(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(12) . ?
C7 H7 0.9300 . ?
C7 C8 1.370(12) . ?
C8 H8 0.9300 . ?
C8 C00{ 1.338(11) . ?
C00{ H00{ 0.9300 . ?
C00{ N8 1.379(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
N1 In1 N6 89.70(13) . . ?
N1 In1 N5 156.01(14) . . ?
N1 In1 N2 74.04(15) . . ?
N1 In1 N4 101.8(2) . . ?
N1 In1 N7 103.6(2) . . ?
N1 In1 N8 94.4(2) . . ?
N5 In1 N6 73.86(13) . . ?
N5 In1 N2 89.16(14) . . ?
N5 In1 N4 95.16(19) . . ?
N5 In1 N7 97.7(2) . . ?
N5 In1 N8 101.8(2) . . ?
N2 In1 N6 92.87(13) . . ?
N2 In1 N8 87.1(2) . . ?
N3 In1 N1 96.8(2) . . ?
N3 In1 N6 163.06(17) . . ?
N3 In1 N5 103.9(2) . . ?
N3 In1 N2 103.95(18) . . ?
N3 In1 N4 75.2(2) . . ?
N4 In1 N6 88.19(18) . . ?
N4 In1 N2 175.67(19) . . ?
N7 In1 N6 105.5(2) . . ?
N7 In1 N2 161.5(2) . . ?
N7 In1 N8 74.6(3) . . ?
N8 In1 N6 175.68(19) . . ?
C008 N1 In1 114.2(3) . . ?
C00F N1 In1 137.7(4) . . ?
C00F N1 C008 108.1(4) . . ?
C007 N6 In1 114.6(3) . . ?
C007 N6 C00N 119.5(4) . . ?
C00N N6 In1 125.8(3) . . ?
C006 N5 In1 113.4(3) . . ?
C00J N5 In1 136.3(3) . . ?
C00J N5 C006 108.7(4) . . ?
C00D N2 In1 115.4(3) . . ?
C00D N2 C00K 119.9(4) . . ?
C00K N2 In1 124.6(3) . . ?
N5 C006 C007 120.4(4) . . ?
N5 C006 C00B 107.6(4) . . ?
C007 C006 C00B 131.9(4) . . ?
N6 C007 C006 116.2(4) . . ?
N6 C007 C00C 119.2(4) . . ?
C00C C007 C006 124.6(4) . . ?
N1 C008 C00D 118.6(4) . . ?
C00M C008 N1 107.5(4) . . ?
C00M C008 C00D 133.9(4) . . ?
C013 N3 In1 137.7(3) . . ?
C00G N3 In1 114.3(3) . . ?
C00G N3 C013 108.0 . . ?
N3 C013 C9 122.2(7) . . ?
C00H C013 N3 108.0 . . ?
C00H C013 C9 129.7(7) . . ?
C013 C00H H00H 126.0 . . ?
C010 C00H C013 108.0 . . ?
C010 C00H H00H 126.0 . . ?
C00H C010 C00G 108.0 . . ?
C00H C010 C017 125.1(6) . . ?
C00G C010 C017 126.9(6) . . ?
N3 C00G C010 108.0 . . ?
C1 C00G N3 118.4(5) . . ?
C1 C00G C010 133.6(5) . . ?
C00B C00A H00A 125.6 . . ?
C00J C00A H00A 125.6 . . ?
C00J C00A C00B 108.8(4) . . ?
C006 C00B C00Q 127.7(4) . . ?
C00A C00B C006 105.5(4) . . ?
C00A C00B C00Q 126.8(4) . . ?
C007 C00C H00C 119.9 . . ?
C00U C00C C007 120.2(5) . . ?
C00U C00C H00C 119.9 . . ?
N2 C00D C008 117.4(4) . . ?
N2 C00D C00O 119.0(5) . . ?
C00O C00D C008 123.7(5) . . ?
C1 N4 In1 114.9(3) . . ?
C1 N4 C00Z 120.0 . . ?
C00Z N4 In1 124.7(3) . . ?
N4 C1 C00G 116.3(4) . . ?
C00P C1 C00G 123.6(4) . . ?
C00P C1 N4 120.0 . . ?
C1 C00P H00P 120.0 . . ?
C1 C00P C016 120.0 . . ?
C016 C00P H00P 120.0 . . ?
C00P C016 H016 120.0 . . ?
C011 C016 C00P 120.0 . . ?
C011 C016 H016 120.0 . . ?
C016 C011 H011 120.0 . . ?
C016 C011 C00Z 120.0 . . ?
C00Z C011 H011 120.0 . . ?
N4 C00Z H00Z 120.0 . . ?
C011 C00Z N4 120.0 . . ?
C011 C00Z H00Z 120.0 . . ?
N1 C00F C00I 109.2(5) . . ?
N1 C00F C00L 122.5(5) . . ?
C00I C00F C00L 128.3(5) . . ?
C00F C00I H00I 126.4 . . ?
C00M C00I C00F 107.1(5) . . ?
C00M C00I H00I 126.4 . . ?
N5 C00J C00A 109.4(4) . . ?
N5 C00J C00R 121.8(4) . . ?
C00A C00J C00R 128.8(4) . . ?
N2 C00K H00K 118.3 . . ?
C00S C00K N2 123.5(6) . . ?
C00S C00K H00K 118.3 . . ?
C00F C00L H00B 109.5 . . ?
C00F C00L H00D 109.5 . . ?
C00F C00L H00E 109.5 . . ?
H00B C00L H00D 109.5 . . ?
H00B C00L H00E 109.5 . . ?
H00D C00L H00E 109.5 . . ?
C008 C00M C00W 128.0(6) . . ?
C00I C00M C008 107.9(4) . . ?
C00I C00M C00W 124.0(5) . . ?
N6 C00N H00N 118.6 . . ?
C00V C00N N6 122.8(5) . . ?
C00V C00N H00N 118.6 . . ?
C00D C00O H00O 120.3 . . ?
C00X C00O C00D 119.4(6) . . ?
C00X C00O H00O 120.3 . . ?
C00B C00Q H00F 109.5 . . ?
C00B C00Q H00G 109.5 . . ?
C00B C00Q H00J 109.5 . . ?
H00F C00Q H00G 109.5 . . ?
H00F C00Q H00J 109.5 . . ?
H00G C00Q H00J 109.5 . . ?
C00J C00R H00L 109.5 . . ?
C00J C00R H00M 109.5 . . ?
C00J C00R H00Q 109.5 . . ?
H00L C00R H00M 109.5 . . ?
H00L C00R H00Q 109.5 . . ?
H00M C00R H00Q 109.5 . . ?
C00K C00S H00S 121.2 . . ?
C00K C00S C00X 117.6(6) . . ?
C00X C00S H00S 121.2 . . ?
C00C C00U H00U 120.0 . . ?
C00C C00U C00V 120.0(5) . . ?
C00V C00U H00U 120.0 . . ?
C00N C00V C00U 118.1(5) . . ?
C00N C00V H00V 121.0 . . ?
C00U C00V H00V 121.0 . . ?
C00M C00W H00R 109.5 . . ?
C00M C00W H00T 109.5 . . ?
C00M C00W H00W 109.5 . . ?
H00R C00W H00T 109.5 . . ?
H00R C00W H00W 109.5 . . ?
H00T C00W H00W 109.5 . . ?
C00O C00X C00S 120.7(5) . . ?
C00O C00X H00X 119.7 . . ?
C00S C00X H00X 119.7 . . ?
C010 C017 H01A 109.5 . . ?
C010 C017 H01B 109.5 . . ?
C010 C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C2 C0 H0A 109.5 . . ?
C2 C0 H0B 109.5 . . ?
C2 C0 H0C 109.5 . . ?
C3 C2 C0 127.2(9) . . ?
C5 C2 C0 128.3(9) . . ?
C5 C2 C3 104.5(7) . . ?
C2 C3 H3 125.4 . . ?
C4 C3 C2 109.2(8) . . ?
C4 C3 H3 125.4 . . ?
C3 C4 C10 126.5(10) . . ?
N7 C4 C3 108.6(9) . . ?
N7 C4 C10 124.8(9) . . ?
C4 N7 In1 136.6(7) . . ?
C4 N7 C5 110.0(8) . . ?
C5 N7 In1 113.1(5) . . ?
C2 C5 C1A 131.8(8) . . ?
N7 C5 C2 107.7(8) . . ?
N7 C5 C1A 120.5(7) . . ?
C6 C1A C5 125.2(8) . . ?
N8 C1A C5 117.7(7) . . ?
N8 C1A C6 117.0(7) . . ?
C1A C6 H6 118.2 . . ?
C7 C6 C1A 123.5(9) . . ?
C7 C6 H6 118.2 . . ?
C6 C7 H7 120.6 . . ?
C6 C7 C8 118.9(9) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 121.7 . . ?
C00{ C8 C7 116.6(9) . . ?
C00{ C8 H8 121.7 . . ?
C8 C00{ H00{ 117.9 . . ?
C8 C00{ N8 124.3(9) . . ?
N8 C00{ H00{ 117.9 . . ?
C1A N8 In1 114.0(5) . . ?
C1A N8 C00{ 119.4(7) . . ?
C00{ N8 In1 126.6(6) . . ?
C013 C9 H9A 109.5 . . ?
C013 C9 H9B 109.5 . . ?
C013 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
In1 N1 C008 C00D -2.3(5) . . . . ?
In1 N1 C008 C00M 177.8(3) . . . . ?
In1 N1 C00F C00I -179.3(3) . . . . ?
In1 N1 C00F C00L 1.3(8) . . . . ?
In1 N6 C007 C006 5.8(5) . . . . ?
In1 N6 C007 C00C -175.2(3) . . . . ?
In1 N6 C00N C00V 176.1(5) . . . . ?
In1 N5 C006 C007 14.3(5) . . . . ?
In1 N5 C006 C00B -167.2(3) . . . . ?
In1 N5 C00J C00A 163.3(4) . . . . ?
In1 N5 C00J C00R -17.1(8) . . . . ?
In1 N2 C00D C008 6.6(5) . . . . ?
In1 N2 C00D C00O -174.6(3) . . . . ?
In1 N2 C00K C00S 173.7(4) . . . . ?
In1 N3 C013 C00H -179.2(7) . . . . ?
In1 N3 C013 C9 -1.0(12) . . . . ?
In1 N3 C00G C010 179.4(5) . . . . ?
In1 N3 C00G C1 -1.5(6) . . . . ?
In1 N4 C1 C00G 10.6(7) . . . . ?
In1 N4 C1 C00P -172.9(4) . . . . ?
In1 N4 C00Z C011 172.2(5) . . . . ?
In1 N7 C5 C2 -173.6(6) . . . . ?
In1 N7 C5 C1A 4.6(13) . . . . ?
N1 C008 C00D N2 -2.9(6) . . . . ?
N1 C008 C00D C00O 178.3(4) . . . . ?
N1 C008 C00M C00I 2.4(5) . . . . ?
N1 C008 C00M C00W 179.5(5) . . . . ?
N1 C00F C00I C00M 2.8(6) . . . . ?
N6 C007 C00C C00U -1.2(8) . . . . ?
N6 C00N C00V C00U -1.0(10) . . . . ?
N5 C006 C007 N6 -13.7(6) . . . . ?
N5 C006 C007 C00C 167.4(4) . . . . ?
N5 C006 C00B C00A -0.6(5) . . . . ?
N5 C006 C00B C00Q 179.4(5) . . . . ?
N2 C00D C00O C00X 0.4(8) . . . . ?
N2 C00K C00S C00X 0.3(9) . . . . ?
C006 N5 C00J C00A -0.5(6) . . . . ?
C006 N5 C00J C00R 179.2(5) . . . . ?
C006 C007 C00C C00U 177.7(5) . . . . ?
C007 N6 C00N C00V -1.8(8) . . . . ?
C007 C006 C00B C00A 177.7(5) . . . . ?
C007 C006 C00B C00Q -2.3(8) . . . . ?
C007 C00C C00U C00V -1.6(10) . . . . ?
C008 N1 C00F C00I -1.4(5) . . . . ?
C008 N1 C00F C00L 179.2(5) . . . . ?
C008 C00D C00O C00X 179.2(5) . . . . ?
N3 C013 C00H C010 0.0 . . . . ?
N3 C00G C1 N4 -6.1(8) . . . . ?
N3 C00G C1 C00P 177.5(4) . . . . ?
C013 N3 C00G C010 0.0 . . . . ?
C013 N3 C00G C1 179.2(8) . . . . ?
C013 C00H C010 C00G 0.0 . . . . ?
C013 C00H C010 C017 178.7(9) . . . . ?
C00H C010 C00G N3 0.0 . . . . ?
C00H C010 C00G C1 -179.0(10) . . . . ?
C010 C00G C1 N4 172.8(7) . . . . ?
C010 C00G C1 C00P -3.6(11) . . . . ?
C00G N3 C013 C00H 0.0 . . . . ?
C00G N3 C013 C9 178.2(9) . . . . ?
C00G C1 C00P C016 176.2(7) . . . . ?
C00B C006 C007 N6 168.2(4) . . . . ?
C00B C006 C007 C00C -10.7(8) . . . . ?
C00B C00A C00J N5 0.1(6) . . . . ?
C00B C00A C00J C00R -179.5(6) . . . . ?
C00C C00U C00V C00N 2.7(11) . . . . ?
C00D N2 C00K C00S -1.7(8) . . . . ?
C00D C008 C00M C00I -177.4(5) . . . . ?
C00D C008 C00M C00W -0.3(9) . . . . ?
C00D C00O C00X C00S -1.7(9) . . . . ?
N4 C1 C00P C016 0.0 . . . . ?
C1 N4 C00Z C011 0.0 . . . . ?
C1 C00P C016 C011 0.0 . . . . ?
C00P C016 C011 C00Z 0.0 . . . . ?
C016 C011 C00Z N4 0.0 . . . . ?
C00Z N4 C1 C00G -176.5(6) . . . . ?
C00Z N4 C1 C00P 0.0 . . . . ?
C00F N1 C008 C00D 179.2(4) . . . . ?
C00F N1 C008 C00M -0.6(5) . . . . ?
C00F C00I C00M C008 -3.1(6) . . . . ?
C00F C00I C00M C00W 179.6(5) . . . . ?
C00J N5 C006 C007 -177.9(4) . . . . ?
C00J N5 C006 C00B 0.6(5) . . . . ?
C00J C00A C00B C006 0.3(6) . . . . ?
C00J C00A C00B C00Q -179.7(5) . . . . ?
C00K N2 C00D C008 -177.6(4) . . . . ?
C00K N2 C00D C00O 1.2(7) . . . . ?
C00K C00S C00X C00O 1.3(10) . . . . ?
C00L C00F C00I C00M -177.8(5) . . . . ?
C00M C008 C00D N2 176.8(5) . . . . ?
C00M C008 C00D C00O -2.0(8) . . . . ?
C00N N6 C007 C006 -176.1(4) . . . . ?
C00N N6 C007 C00C 2.9(7) . . . . ?
C017 C010 C00G N3 -178.7(9) . . . . ?
C017 C010 C00G C1 2.3(12) . . . . ?
C0 C2 C3 C4 -178.4(11) . . . . ?
C0 C2 C5 N7 178.0(11) . . . . ?
C0 C2 C5 C1A 0(2) . . . . ?
C2 C3 C4 N7 -0.1(15) . . . . ?
C2 C3 C4 C10 -176.6(12) . . . . ?
C2 C5 C1A C6 -8.6(18) . . . . ?
C2 C5 C1A N8 174.7(10) . . . . ?
C3 C2 C5 N7 -1.3(13) . . . . ?
C3 C2 C5 C1A -179.2(12) . . . . ?
C3 C4 N7 In1 172.4(10) . . . . ?
C3 C4 N7 C5 -0.8(13) . . . . ?
C4 N7 C5 C2 1.3(12) . . . . ?
C4 N7 C5 C1A 179.5(9) . . . . ?
N7 C5 C1A C6 173.7(11) . . . . ?
N7 C5 C1A N8 -2.9(14) . . . . ?
C5 C2 C3 C4 0.9(15) . . . . ?
C5 C1A C6 C7 -179.2(11) . . . . ?
C5 C1A N8 In1 -0.3(10) . . . . ?
C5 C1A N8 C00{ -177.9(9) . . . . ?
C1A C6 C7 C8 0.5(19) . . . . ?
C6 C1A N8 In1 -177.2(8) . . . . ?
C6 C1A N8 C00{ 5.2(13) . . . . ?
C6 C7 C8 C00{ -1.4(17) . . . . ?
C7 C8 C00{ N8 4.4(18) . . . . ?
C8 C00{ N8 In1 176.2(9) . . . . ?
C8 C00{ N8 C1A -6.6(16) . . . . ?
N8 C1A C6 C7 -2.5(17) . . . . ?
C9 C013 C00H C010 -178.0(10) . . . . ?
C10 C4 N7 In1 -11.0(17) . . . . ?
C10 C4 N7 C5 175.8(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
