# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_dg_inp_benzamin2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1507652'
_audit_update_record             
;
2016-09-30 deposited with the CCDC.
2016-11-16 downloaded from the CCDC.
;

_audit_creation_date             2015-10-20T13:49:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 dg_inp_benzamin2
;
_chemical_name_common            dg_inp_benzamin2
_chemical_formula_moiety         'C45 H48 In N3 O6'
_chemical_formula_sum            'C45 H48 In N3 O6'
_chemical_formula_weight         841.68
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3'
_symmetry_space_group_name_Hall  'P 3'
_symmetry_Int_Tables_number      143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'



_cell_length_a                   25.444(2)
_cell_length_b                   25.444(2)
_cell_length_c                   5.2862(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2963.8(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    55216
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1308
_exptl_special_details           
;
 60 seconds, 0.5 degrees, 40 mm
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_T_max  0.9807

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_number            55216
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         1.6
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             7949
_reflns_number_gt                5896
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0741P)²+6.1946P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7949
_refine_ls_number_parameters     413
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0829
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.156
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(6)
_refine_diff_density_max         1.749
_refine_diff_density_min         -2.58
_refine_diff_density_rms         0.163

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.31 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2511(6) 0.7307(6) 1.070(2) 0.017(3) Uani 1 1 d U . .
H1C H 0.2267 0.7127 0.9148 0.02 Uiso 1 1 calc R . .
H1D H 0.2857 0.7708 1.0238 0.02 Uiso 1 1 calc R . .
C2 C 0.2126(4) 0.7395(4) 1.2616(15) 0.020(3) Uani 1 1 d GU . .
C3 C 0.2214(4) 0.7972(3) 1.3066(16) 0.028(3) Uani 1 1 d GU . .
H3 H 0.2514 0.831 1.2148 0.033 Uiso 1 1 calc R . .
C4 C 0.1861(4) 0.8054(3) 1.4858(19) 0.039(4) Uani 1 1 d GU . .
H4 H 0.1921 0.8449 1.5165 0.047 Uiso 1 1 calc R . .
C5 C 0.1421(4) 0.7560(4) 1.6201(17) 0.058(5) Uani 1 1 d GU . .
H5 H 0.118 0.7616 1.7425 0.07 Uiso 1 1 calc R . .
C6 C 0.1333(4) 0.6983(4) 1.5751(18) 0.037(4) Uani 1 1 d GU . .
H6 H 0.1032 0.6645 1.6668 0.044 Uiso 1 1 calc R . .
C7 C 0.1685(4) 0.6901(3) 1.3959(18) 0.027(3) Uani 1 1 d GU . .
H7 H 0.1625 0.6506 1.3651 0.033 Uiso 1 1 calc R . .
C8 C 0.4177(5) 0.6217(6) 0.710(2) 0.007(2) Uani 1 1 d U . .
C9 C 0.4653(6) 0.6286(6) 0.523(2) 0.022(3) Uani 1 1 d U . .
H9A H 0.4447 0.6164 0.3569 0.027 Uiso 1 1 calc R . .
H9B H 0.4945 0.6726 0.5119 0.027 Uiso 1 1 calc R . .
C10 C 0.5021(4) 0.5986(4) 0.5436(15) 0.014(2) Uani 1 1 d GU . .
C11 C 0.4952(3) 0.5556(4) 0.3644(13) 0.030(3) Uani 1 1 d GU . .
H11 H 0.4677 0.5464 0.2277 0.036 Uiso 1 1 calc R . .
C12 C 0.5286(4) 0.5262(4) 0.3851(16) 0.032(3) Uani 1 1 d GU . .
H12 H 0.5239 0.4968 0.2626 0.038 Uiso 1 1 calc R . .
C13 C 0.5688(4) 0.5397(4) 0.5851(18) 0.036(4) Uani 1 1 d GU . .
H13 H 0.5917 0.5195 0.5993 0.044 Uiso 1 1 calc R . .
C14 C 0.5757(4) 0.5826(4) 0.7643(16) 0.039(4) Uani 1 1 d GU . .
H14 H 0.6032 0.5918 0.901 0.047 Uiso 1 1 calc R . .
C15 C 0.5423(4) 0.6121(4) 0.7436(14) 0.037(4) Uani 1 1 d GU . .
H15 H 0.547 0.6414 0.8661 0.044 Uiso 1 1 calc R . .
C16 C 0.6816(8) 0.4648(7) 0.519(3) 0.051(5) Uani 1 1 d U . .
H16A H 0.6391 0.454 0.4847 0.061 Uiso 1 1 calc R . .
H16B H 0.7029 0.4731 0.354 0.061 Uiso 1 1 calc R . .
C17 C 0.7111(5) 0.5207(4) 0.6747(19) 0.039(4) Uani 1 1 d GU . .
C18 C 0.7679(5) 0.5674(5) 0.603(2) 0.041(4) Uani 1 1 d GU . .
H18 H 0.7869 0.5633 0.4549 0.049 Uiso 1 1 calc R . .
C19 C 0.7971(5) 0.6201(5) 0.746(3) 0.111(9) Uani 1 1 d GU . .
H19 H 0.836 0.652 0.6971 0.133 Uiso 1 1 calc R . .
C20 C 0.7694(6) 0.6261(5) 0.962(3) 0.100(7) Uani 1 1 d GU . .
H20 H 0.7893 0.6621 1.0607 0.12 Uiso 1 1 calc R . .
C21 C 0.7125(6) 0.5794(6) 1.035(2) 0.066(5) Uani 1 1 d GU . .
H21 H 0.6936 0.5835 1.1822 0.079 Uiso 1 1 calc R . .
C22 C 0.6834(4) 0.5267(5) 0.891(2) 0.053(4) Uani 1 1 d GU . .
H22 H 0.6445 0.4948 0.9401 0.064 Uiso 1 1 calc R . .
C23 C 0.5625(8) 0.3439(9) 0.208(3) 0.043(4) Uani 1 1 d U . .
C24 C 0.5095(7) 0.3304(7) 0.026(3) 0.042(4) Uani 1 1 d U . .
H24A H 0.5271 0.3423 -0.1457 0.05 Uiso 1 1 calc R . .
H24B H 0.4826 0.2857 0.0233 0.05 Uiso 1 1 calc R . .
C25 C 0.4697(4) 0.3572(5) 0.063(2) 0.043(4) Uani 1 1 d GU . .
C26 C 0.4723(4) 0.3982(4) -0.1166(17) 0.038(3) Uani 1 1 d GU . .
H26 H 0.4998 0.4093 -0.2544 0.046 Uiso 1 1 calc R . .
C27 C 0.4347(5) 0.4230(4) -0.0950(19) 0.044(4) Uani 1 1 d GU . .
H27 H 0.4365 0.4511 -0.2181 0.053 Uiso 1 1 calc R . .
C28 C 0.3944(5) 0.4068(5) 0.107(2) 0.054(5) Uani 1 1 d GU . .
H28 H 0.3687 0.4237 0.1214 0.064 Uiso 1 1 calc R . .
C29 C 0.3918(4) 0.3657(5) 0.2866(17) 0.042(4) Uani 1 1 d GU . .
H29 H 0.3643 0.3546 0.4244 0.05 Uiso 1 1 calc R . .
C30 C 0.4294(4) 0.3409(4) 0.2650(17) 0.043(4) Uani 1 1 d GU . .
H30 H 0.4276 0.3128 0.3881 0.052 Uiso 1 1 calc R . .
C31 C 0.9900(6) 0.8706(6) 0.613(2) 0.013(3) Uani 1 1 d U . .
H31A H 1.0149 0.878 0.4585 0.016 Uiso 1 1 calc R . .
H31B H 0.9468 0.8465 0.5627 0.016 Uiso 1 1 calc R . .
C32 C 1.0046(4) 0.8335(4) 0.8028(17) 0.026(3) Uani 1 1 d GU . .
C33 C 0.9619(3) 0.7730(4) 0.8481(19) 0.037(4) Uani 1 1 d GU . .
H33 H 0.9239 0.7548 0.7635 0.044 Uiso 1 1 calc R . .
C34 C 0.9750(4) 0.7392(3) 1.017(2) 0.063(5) Uani 1 1 d GU . .
H34 H 0.9458 0.6979 1.0481 0.076 Uiso 1 1 calc R . .
C35 C 1.0306(5) 0.7659(4) 1.1409(18) 0.044(4) Uani 1 1 d GU . .
H35 H 1.0395 0.7428 1.2564 0.053 Uiso 1 1 calc R . .
C36 C 1.0732(4) 0.8264(4) 1.0956(19) 0.044(4) Uani 1 1 d GU . .
H36 H 1.1113 0.8446 1.1802 0.053 Uiso 1 1 calc R . .
C37 C 1.0602(4) 0.8601(3) 0.9265(19) 0.042(3) Uani 1 1 d GU . .
H37 H 1.0894 0.9015 0.8956 0.05 Uiso 1 1 calc R . .
C38 C 0.9967(6) 1.1157(6) 0.283(3) 0.020(3) Uani 1 1 d U . .
C39 C 0.9698(6) 1.1429(6) 0.111(2) 0.018(3) Uani 1 1 d U . .
H39A H 0.9251 1.1201 0.1294 0.022 Uiso 1 1 calc R . .
H39B H 0.9796 1.1386 -0.0663 0.022 Uiso 1 1 calc R . .
C40 C 0.9931(4) 1.2103(3) 0.1658(16) 0.024(3) Uani 1 1 d GU . .
C41 C 1.0327(4) 1.2558(4) 0.0028(14) 0.046(4) Uani 1 1 d GU . .
H41 H 1.0476 1.2457 -0.1431 0.055 Uiso 1 1 calc R . .
C42 C 1.0505(4) 1.3160(4) 0.0534(16) 0.036(4) Uani 1 1 d GU . .
H42 H 1.0776 1.3471 -0.058 0.043 Uiso 1 1 calc R . .
C43 C 1.0287(4) 1.3308(3) 0.2670(18) 0.045(4) Uani 1 1 d GU . .
H43 H 1.0409 1.372 0.3015 0.054 Uiso 1 1 calc R . .
C44 C 0.9891(4) 1.2853(4) 0.4300(15) 0.038(3) Uani 1 1 d GU . .
H44 H 0.9742 1.2954 0.5759 0.046 Uiso 1 1 calc R . .
C45 C 0.9713(4) 1.2250(3) 0.3794(15) 0.038(3) Uani 1 1 d GU . .
H45 H 0.9442 1.1939 0.4908 0.045 Uiso 1 1 calc R . .
N1 N 0.2746(5) 0.6914(5) 1.157(2) 0.0120(14) Uani 1 1 d U . .
H1A H 0.2416 0.6554 1.2072 0.014 Uiso 1 1 calc R . .
H1B H 0.2969 0.7092 1.3011 0.014 Uiso 1 1 calc R . .
N2 N 0.6817(5) 0.4130(5) 0.637(2) 0.0120(14) Uani 1 1 d . . .
H2A H 0.6521 0.398 0.7599 0.014 Uiso 1 1 calc R . .
H2B H 0.7184 0.4271 0.7179 0.014 Uiso 1 1 calc R . .
N3 N 1.0019(6) 0.9302(5) 0.7175(18) 0.0120(14) Uani 1 1 d . . .
H3A H 1.0395 0.9482 0.7934 0.014 Uiso 1 1 calc R . .
H3B H 0.9739 0.9221 0.8435 0.014 Uiso 1 1 calc R . .
O1 O 0.3850(4) 0.6451(4) 0.6525(19) 0.019(2) Uani 1 1 d U . .
O2 O 0.4152(3) 0.5963(3) 0.9175(16) 0.0188(17) Uani 1 1 d U . .
O3 O 0.6048(5) 0.3400(5) 0.127(2) 0.034(3) Uani 1 1 d U . .
O4 O 0.5509(5) 0.3535(5) 0.430(2) 0.043(3) Uani 1 1 d U . .
O5 O 0.9939(4) 1.0656(4) 0.1968(14) 0.011(2) Uani 1 1 d U . .
O6 O 1.0143(4) 1.1342(4) 0.5011(19) 0.025(2) Uani 1 1 d U . .
In1 In 0.3333 0.6667 0.9052(4) 0.0146(3) Uani 1 3 d SU . .
In2 In 0.6667 0.3333 0.3839(3) 0.0296(5) Uani 1 3 d SU . .
In3 In 1 1 0.45487(17) 0.0098(4) Uani 1 3 d SU . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.472(16) . ?
C1 C2 1.504(13) . ?
C1 H1C 0.99 . ?
C1 H1D 0.99 . ?
C2 C3 1.39 . ?
C2 C7 1.39 . ?
C3 C4 1.39 . ?
C3 H3 0.95 . ?
C4 C5 1.39 . ?
C4 H4 0.95 . ?
C5 C6 1.39 . ?
C5 H5 0.95 . ?
C6 C7 1.39 . ?
C6 H6 0.95 . ?
C7 H7 0.95 . ?
C8 O2 1.259(14) . ?
C8 O1 1.277(15) . ?
C8 C9 1.503(16) . ?
C9 C10 1.478(13) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.39 . ?
C10 C15 1.39 . ?
C11 C12 1.39 . ?
C11 H11 0.95 . ?
C12 C13 1.39 . ?
C12 H12 0.95 . ?
C13 C14 1.39 . ?
C13 H13 0.95 . ?
C14 C15 1.39 . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 N2 1.461(18) . ?
C16 C17 1.484(18) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.39 . ?
C17 C22 1.39 . ?
C18 C19 1.39 . ?
C18 H18 0.95 . ?
C19 C20 1.39 . ?
C19 H19 0.95 . ?
C20 C21 1.39 . ?
C20 H20 0.95 . ?
C21 C22 1.39 . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
C23 O3 1.208(19) . ?
C23 O4 1.266(19) . ?
C23 C24 1.55(2) . ?
C24 C25 1.490(16) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C26 1.39 . ?
C25 C30 1.39 . ?
C26 C27 1.39 . ?
C26 H26 0.95 . ?
C27 C28 1.39 . ?
C27 H27 0.95 . ?
C28 C29 1.39 . ?
C28 H28 0.95 . ?
C29 C30 1.39 . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
C31 N3 1.496(16) . ?
C31 C32 1.546(14) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 C33 1.39 . ?
C32 C37 1.39 . ?
C33 C34 1.39 . ?
C33 H33 0.95 . ?
C34 C35 1.39 . ?
C34 H34 0.95 . ?
C35 C36 1.39 . ?
C35 H35 0.95 . ?
C36 C37 1.39 . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C38 O6 1.241(15) . ?
C38 O5 1.322(16) . ?
C38 C39 1.499(18) . ?
C39 C40 1.535(14) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.39 . ?
C40 C45 1.39 . ?
C41 C42 1.39 . ?
C41 H41 0.95 . ?
C42 C43 1.39 . ?
C42 H42 0.95 . ?
C43 C44 1.39 . ?
C43 H43 0.95 . ?
C44 C45 1.39 . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
N1 In1 2.313(11) . ?
N1 H1A 0.92 . ?
N1 H1B 0.92 . ?
N2 In2 2.295(11) . ?
N2 H2A 0.92 . ?
N2 H2B 0.92 . ?
N3 In3 2.275(11) . ?
N3 H3A 0.92 . ?
N3 H3B 0.92 . ?
O1 In1 2.130(10) . ?
O3 In2 2.149(11) . ?
O5 In3 2.221(9) . ?
In1 O1 2.130(10) 2_665 ?
In1 O1 2.130(10) 3_565 ?
In1 N1 2.313(12) 3_565 ?
In1 N1 2.313(11) 2_665 ?
In2 O3 2.149(11) 2_655 ?
In2 O3 2.149(11) 3_665 ?
In2 N2 2.295(11) 3_665 ?
In2 N2 2.295(11) 2_655 ?
In3 O5 2.221(9) 2_765 ?
In3 O5 2.221(9) 3_675 ?
In3 N3 2.275(11) 2_765 ?
In3 N3 2.275(11) 3_675 ?

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 C1 C2 113.9(10) . . ?
N1 C1 H1C 108.8 . . ?
C2 C1 H1C 108.8 . . ?
N1 C1 H1D 108.8 . . ?
C2 C1 H1D 108.8 . . ?
H1C C1 H1D 107.7 . . ?
C3 C2 C7 120 . . ?
C3 C2 C1 120.1(7) . . ?
C7 C2 C1 119.9(7) . . ?
C4 C3 C2 120 . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 120 . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 120 . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C7 C6 C5 120 . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C6 C7 C2 120 . . ?
C6 C7 H7 120 . . ?
C2 C7 H7 120 . . ?
O2 C8 O1 124.6(10) . . ?
O2 C8 C9 117.6(10) . . ?
O1 C8 C9 117.7(10) . . ?
C10 C9 C8 125.0(10) . . ?
C10 C9 H9A 106.1 . . ?
C8 C9 H9A 106.1 . . ?
C10 C9 H9B 106.1 . . ?
C8 C9 H9B 106.1 . . ?
H9A C9 H9B 106.3 . . ?
C11 C10 C15 120 . . ?
C11 C10 C9 119.5(7) . . ?
C15 C10 C9 120.4(7) . . ?
C10 C11 C12 120 . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C13 C12 C11 120 . . ?
C13 C12 H12 120 . . ?
C11 C12 H12 120 . . ?
C12 C13 C14 120 . . ?
C12 C13 H13 120 . . ?
C14 C13 H13 120 . . ?
C15 C14 C13 120 . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C10 120 . . ?
C14 C15 H15 120 . . ?
C10 C15 H15 120 . . ?
N2 C16 C17 113.5(13) . . ?
N2 C16 H16A 108.9 . . ?
C17 C16 H16A 108.9 . . ?
N2 C16 H16B 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C18 C17 C22 120 . . ?
C18 C17 C16 118.5(10) . . ?
C22 C17 C16 121.5(10) . . ?
C17 C18 C19 120 . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C20 C19 C18 120 . . ?
C20 C19 H19 120 . . ?
C18 C19 H19 120 . . ?
C19 C20 C21 120 . . ?
C19 C20 H20 120 . . ?
C21 C20 H20 120 . . ?
C22 C21 C20 120 . . ?
C22 C21 H21 120 . . ?
C20 C21 H21 120 . . ?
C21 C22 C17 120 . . ?
C21 C22 H22 120 . . ?
C17 C22 H22 120 . . ?
O3 C23 O4 130.4(16) . . ?
O3 C23 C24 118.4(15) . . ?
O4 C23 C24 110.9(15) . . ?
C25 C24 C23 122.1(13) . . ?
C25 C24 H24A 106.8 . . ?
C23 C24 H24A 106.8 . . ?
C25 C24 H24B 106.8 . . ?
C23 C24 H24B 106.8 . . ?
H24A C24 H24B 106.6 . . ?
C26 C25 C30 120 . . ?
C26 C25 C24 117.7(9) . . ?
C30 C25 C24 122.3(9) . . ?
C25 C26 C27 120 . . ?
C25 C26 H26 120 . . ?
C27 C26 H26 120 . . ?
C28 C27 C26 120 . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C27 C28 C29 120 . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C28 C29 C30 120 . . ?
C28 C29 H29 120 . . ?
C30 C29 H29 120 . . ?
C29 C30 C25 120 . . ?
C29 C30 H30 120 . . ?
C25 C30 H30 120 . . ?
N3 C31 C32 112.9(9) . . ?
N3 C31 H31A 109 . . ?
C32 C31 H31A 109 . . ?
N3 C31 H31B 109 . . ?
C32 C31 H31B 109 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C37 120 . . ?
C33 C32 C31 119.7(7) . . ?
C37 C32 C31 120.3(7) . . ?
C32 C33 C34 120 . . ?
C32 C33 H33 120 . . ?
C34 C33 H33 120 . . ?
C35 C34 C33 120 . . ?
C35 C34 H34 120 . . ?
C33 C34 H34 120 . . ?
C36 C35 C34 120 . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C35 C36 C37 120 . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C36 C37 C32 120 . . ?
C36 C37 H37 120 . . ?
C32 C37 H37 120 . . ?
O6 C38 O5 121.5(12) . . ?
O6 C38 C39 123.3(12) . . ?
O5 C38 C39 114.8(11) . . ?
C38 C39 C40 113.0(10) . . ?
C38 C39 H39A 109 . . ?
C40 C39 H39A 109 . . ?
C38 C39 H39B 109 . . ?
C40 C39 H39B 109 . . ?
H39A C39 H39B 107.8 . . ?
C41 C40 C45 120 . . ?
C41 C40 C39 121.8(7) . . ?
C45 C40 C39 118.2(7) . . ?
C40 C41 C42 120 . . ?
C40 C41 H41 120 . . ?
C42 C41 H41 120 . . ?
C43 C42 C41 120 . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 120 . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C45 C44 C43 120 . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C44 C45 C40 120 . . ?
C44 C45 H45 120 . . ?
C40 C45 H45 120 . . ?
C1 N1 In1 122.7(8) . . ?
C1 N1 H1A 106.6 . . ?
In1 N1 H1A 106.6 . . ?
C1 N1 H1B 106.7 . . ?
In1 N1 H1B 106.7 . . ?
H1A N1 H1B 106.6 . . ?
C16 N2 In2 118.1(9) . . ?
C16 N2 H2A 107.8 . . ?
In2 N2 H2A 107.8 . . ?
C16 N2 H2B 107.8 . . ?
In2 N2 H2B 107.8 . . ?
H2A N2 H2B 107.1 . . ?
C31 N3 In3 119.5(7) . . ?
C31 N3 H3A 107.4 . . ?
In3 N3 H3A 107.4 . . ?
C31 N3 H3B 107.4 . . ?
In3 N3 H3B 107.4 . . ?
H3A N3 H3B 107 . . ?
C8 O1 In1 126.9(8) . . ?
C23 O3 In2 120.0(11) . . ?
C38 O5 In3 121.5(7) . . ?
O1 In1 O1 84.8(4) 2_665 3_565 ?
O1 In1 O1 84.8(4) 2_665 . ?
O1 In1 O1 84.8(4) 3_565 . ?
O1 In1 N1 92.4(4) 2_665 . ?
O1 In1 N1 92.6(4) 3_565 . ?
O1 In1 N1 176.4(4) . . ?
O1 In1 N1 92.6(4) 2_665 3_565 ?
O1 In1 N1 176.4(5) 3_565 3_565 ?
O1 In1 N1 92.4(4) . 3_565 ?
N1 In1 N1 90.1(4) . 3_565 ?
O1 In1 N1 176.4(4) 2_665 2_665 ?
O1 In1 N1 92.4(4) 3_565 2_665 ?
O1 In1 N1 92.6(4) . 2_665 ?
N1 In1 N1 90.1(4) . 2_665 ?
N1 In1 N1 90.1(4) 3_565 2_665 ?
O3 In2 O3 84.2(4) 2_655 3_665 ?
O3 In2 O3 84.2(4) 2_655 . ?
O3 In2 O3 84.2(4) 3_665 . ?
O3 In2 N2 90.4(4) 2_655 3_665 ?
O3 In2 N2 96.0(4) 3_665 3_665 ?
O3 In2 N2 174.5(4) . 3_665 ?
O3 In2 N2 96.0(4) 2_655 2_655 ?
O3 In2 N2 174.5(4) 3_665 2_655 ?
O3 In2 N2 90.4(4) . 2_655 ?
N2 In2 N2 89.4(4) 3_665 2_655 ?
O3 In2 N2 174.5(4) 2_655 . ?
O3 In2 N2 90.4(4) 3_665 . ?
O3 In2 N2 96.0(4) . . ?
N2 In2 N2 89.4(4) 3_665 . ?
N2 In2 N2 89.4(4) 2_655 . ?
O5 In3 O5 86.2(3) 2_765 . ?
O5 In3 O5 86.2(3) 2_765 3_675 ?
O5 In3 O5 86.2(3) . 3_675 ?
O5 In3 N3 177.6(5) 2_765 2_765 ?
O5 In3 N3 95.2(4) . 2_765 ?
O5 In3 N3 92.0(4) 3_675 2_765 ?
O5 In3 N3 95.2(4) 2_765 3_675 ?
O5 In3 N3 92.0(4) . 3_675 ?
O5 In3 N3 177.6(5) 3_675 3_675 ?
N3 In3 N3 86.6(4) 2_765 3_675 ?
O5 In3 N3 92.0(4) 2_765 . ?
O5 In3 N3 177.6(5) . . ?
O5 In3 N3 95.2(4) 3_675 . ?
N3 In3 N3 86.6(4) 2_765 . ?
N3 In3 N3 86.6(4) 3_675 . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O2 0.92 2.27 2.859(13) 121 3_565
N1 H1B O1 0.92 2.26 3.166(13) 170.4 2_666
N2 H2A O3 0.92 2.37 3.216(16) 153 1_556
N2 H2B O3 0.92 2.42 3.060(16) 126.7 3_666
N2 H2B O4 0.92 2.45 2.945(15) 113.6 3_665
N3 H3A O6 0.92 2.35 2.843(15) 113.1 3_675
N3 H3A O5 0.92 2.49 3.142(14) 128.4 3_676
N3 H3B O5 0.92 2.16 3.049(14) 160.8 2_766



# END of CIF
