# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1893469'
loop_
_audit_author_name
_audit_author_address
'Mingyan Wu'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-01-25 deposited with the CCDC.	2019-03-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H30 In N3 O8'
_chemical_formula_weight         819.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.1167 3.9932 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_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+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   32.3271(18)
_cell_length_b                   28.2199(14)
_cell_length_c                   19.6860(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17958.9(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    297.99(10)
_cell_measurement_reflns_used    17881
_cell_measurement_theta_min      2.7320
_cell_measurement_theta_max      55.5040

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.606
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.561
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.50881
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297.99(10)
_diffrn_radiation_wavelength     1.3405
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            68700
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         60.796
_diffrn_reflns_theta_full        53.543
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20141
_reflns_number_gt                13301
_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 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0816P)²+1.4633P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20141
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1567
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.45918(2) 0.60968(2) 0.15158(2) 0.06400(8) Uani 1 1 d . . . . .
O1 O 0.56046(7) 0.16926(8) 0.57376(13) 0.0979(6) Uani 1 1 d . . . . .
O2 O 0.53861(7) 0.18769(7) 0.67442(11) 0.0891(6) Uani 1 1 d . . . . .
O3 O 0.47201(8) 0.53532(8) 0.20812(11) 0.0974(7) Uani 1 1 d . . . . .
O4 O 0.49409(6) 0.60208(7) 0.24616(10) 0.0825(6) Uani 1 1 d . . . . .
O5 O 0.48515(7) 0.57237(7) 1.06303(10) 0.0886(6) Uani 1 1 d . . . . .
O6 O 0.52625(7) 0.62614(10) 1.10523(12) 0.1032(7) Uani 1 1 d . . . . .
O7 O 0.89863(6) 0.57903(7) 0.88132(10) 0.0802(5) Uani 1 1 d . . . . .
O8 O 0.90000(7) 0.61255(8) 0.78207(11) 0.0901(6) Uani 1 1 d . . . . .
N1 N 0.60494(11) 0.50681(11) 0.65420(13) 0.1017(9) Uani 1 1 d . . . . .
N2 N 0.63688(10) 0.49588(10) 0.67826(14) 0.0959(8) Uani 1 1 d . . . . .
C1 C 0.55160(10) 0.20007(11) 0.61766(19) 0.0811(8) Uani 1 1 d . . . . .
C2 C 0.55722(10) 0.25099(11) 0.60156(15) 0.0812(8) Uani 1 1 d . . . . .
C3 C 0.56784(12) 0.26642(11) 0.53684(16) 0.0963(10) Uani 1 1 d . . . . .
H3 H 0.571864 0.244475 0.502219 0.116 Uiso 1 1 calc R U . . .
C4 C 0.57240(11) 0.31382(11) 0.52381(16) 0.0944(10) Uani 1 1 d . . . . .
H4 H 0.578926 0.323558 0.479973 0.113 Uiso 1 1 calc R U . . .
C5 C 0.56756(10) 0.34756(10) 0.57411(14) 0.0779(8) Uani 1 1 d . . . . .
C6 C 0.55782(13) 0.33134(11) 0.63816(15) 0.0911(9) Uani 1 1 d . . . . .
H6 H 0.554598 0.353000 0.673373 0.109 Uiso 1 1 calc R U . . .
C7 C 0.55280(12) 0.28429(12) 0.65102(15) 0.0915(10) Uani 1 1 d . . . . .
H7 H 0.546158 0.274633 0.694851 0.110 Uiso 1 1 calc R U . . .
C8 C 0.57192(10) 0.39861(10) 0.56122(14) 0.0760(8) Uani 1 1 d . . . . .
C9 C 0.55848(10) 0.41986(10) 0.50131(13) 0.0779(8) Uani 1 1 d . . . . .
H9 H 0.548461 0.400531 0.466765 0.093 Uiso 1 1 calc R U . . .
C10 C 0.55930(10) 0.46850(10) 0.49059(14) 0.0775(8) Uani 1 1 d . . . . .
C11 C 0.57507(11) 0.49602(11) 0.54332(15) 0.0930(10) Uani 1 1 d . . . . .
H11 H 0.575057 0.528866 0.539447 0.112 Uiso 1 1 calc R U . . .
C12 C 0.59054(10) 0.47534(11) 0.60059(14) 0.0854(9) Uani 1 1 d . . . . .
C13 C 0.58945(10) 0.42735(11) 0.61027(14) 0.0827(8) Uani 1 1 d . . . . .
H13 H 0.600435 0.414141 0.649617 0.099 Uiso 1 1 calc R U . . .
C14 C 0.49077(9) 0.55763(11) 0.25202(15) 0.0749(7) Uani 1 1 d . . . . .
C15 C 0.50900(9) 0.53406(10) 0.31254(14) 0.0729(7) Uani 1 1 d . . . . .
C16 C 0.50762(15) 0.48695(12) 0.3215(2) 0.1316(17) Uani 1 1 d . . . . .
H16 H 0.495132 0.468324 0.288306 0.158 Uiso 1 1 calc R U . . .
C17 C 0.52418(16) 0.46504(13) 0.3784(2) 0.1381(18) Uani 1 1 d . . . . .
H17 H 0.522627 0.432263 0.382526 0.166 Uiso 1 1 calc R U . . .
C18 C 0.54256(9) 0.49072(10) 0.42801(15) 0.0788(8) Uani 1 1 d . . . . .
C19 C 0.54295(13) 0.53807(12) 0.4193(2) 0.1267(17) Uani 1 1 d . . . . .
H19 H 0.554642 0.556946 0.452937 0.152 Uiso 1 1 calc R U . . .
C20 C 0.52673(15) 0.55951(13) 0.36259(19) 0.1236(15) Uani 1 1 d . . . . .
H20 H 0.528010 0.592320 0.358663 0.148 Uiso 1 1 calc R U . . .
C21 C 0.51906(11) 0.59512(13) 1.06178(17) 0.0851(9) Uani 1 1 d . . . . .
C22 C 0.54925(9) 0.58496(12) 1.00654(15) 0.0791(8) Uani 1 1 d . . . . .
C23 C 0.54366(10) 0.54747(12) 0.96269(19) 0.0917(10) Uani 1 1 d . . . . .
H23 H 0.520561 0.528169 0.967877 0.110 Uiso 1 1 calc R U . . .
C24 C 0.57090(10) 0.53794(11) 0.91221(16) 0.0897(9) Uani 1 1 d . . . . .
H24 H 0.566252 0.512326 0.883485 0.108 Uiso 1 1 calc R U . . .
C25 C 0.60560(9) 0.56599(11) 0.90296(14) 0.0755(7) Uani 1 1 d . . . . .
C26 C 0.61149(10) 0.60390(12) 0.94594(18) 0.0992(11) Uani 1 1 d . . . . .
H26 H 0.634353 0.623470 0.940006 0.119 Uiso 1 1 calc R U . . .
C27 C 0.58407(11) 0.61312(13) 0.99738(19) 0.1035(11) Uani 1 1 d . . . . .
H27 H 0.588817 0.638512 1.026467 0.124 Uiso 1 1 calc R U . . .
C28 C 0.64904(9) 0.52327(11) 0.73687(15) 0.0812(8) Uani 1 1 d . . . . .
C29 C 0.62130(9) 0.53423(10) 0.78786(14) 0.0764(7) Uani 1 1 d . . . . .
H29 H 0.593396 0.527066 0.782643 0.092 Uiso 1 1 calc R U . . .
C30 C 0.63503(8) 0.55584(11) 0.84656(13) 0.0730(7) Uani 1 1 d . . . . .
C31 C 0.67687(9) 0.56693(11) 0.85182(14) 0.0784(8) Uani 1 1 d . . . . .
H31 H 0.686307 0.581817 0.891011 0.094 Uiso 1 1 calc R U . . .
C32 C 0.70486(9) 0.55662(11) 0.80098(14) 0.0761(7) Uani 1 1 d . . . . .
C33 C 0.69085(9) 0.53427(11) 0.74308(15) 0.0844(8) Uani 1 1 d . . . . .
H33 H 0.709210 0.526597 0.708409 0.101 Uiso 1 1 calc R U . . .
C34 C 0.74980(9) 0.56728(11) 0.80869(14) 0.0795(8) Uani 1 1 d . . . . .
C35 C 0.77292(9) 0.58508(12) 0.75425(15) 0.0850(8) Uani 1 1 d . . . . .
H35 H 0.759990 0.591515 0.713068 0.102 Uiso 1 1 calc R U . . .
C36 C 0.81489(9) 0.59314(12) 0.76137(16) 0.0854(8) Uani 1 1 d . . . . .
H36 H 0.829780 0.605456 0.725007 0.102 Uiso 1 1 calc R U . . .
C37 C 0.83512(8) 0.58321(10) 0.82162(14) 0.0719(7) Uani 1 1 d . . . . .
C38 C 0.81172(9) 0.56603(11) 0.87499(15) 0.0847(8) Uani 1 1 d . . . . .
H38 H 0.824641 0.559343 0.916089 0.102 Uiso 1 1 calc R U . . .
C39 C 0.77014(9) 0.55862(12) 0.86898(15) 0.0868(9) Uani 1 1 d . . . . .
H39 H 0.755286 0.547535 0.906192 0.104 Uiso 1 1 calc R U . . .
C40 C 0.88041(9) 0.59165(11) 0.82808(16) 0.0731(7) Uani 1 1 d . . . . .


_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 O4 2.1877(19) . ?
In1 O5 2.203(2) 1_554 ?
In1 O7 2.2361(18) 6_556 ?
In1 O2 2.248(2) 7_665 ?
In1 O8 2.318(2) 6_556 ?
In1 O1 2.362(2) 7_665 ?
In1 O6 2.398(2) 1_554 ?
In1 O3 2.411(2) . ?
In1 C40 2.628(3) 6_556 ?
In1 C21 2.654(3) 1_554 ?
In1 C1 2.660(3) 7_665 ?
In1 C14 2.666(3) . ?
O1 C1 1.259(4) . ?
O2 C1 1.244(4) . ?
O3 C14 1.229(3) . ?
O4 C14 1.264(3) . ?
O5 C21 1.271(4) . ?
O6 C21 1.246(4) . ?
O7 C40 1.254(3) . ?
O8 C40 1.253(3) . ?
N1 N2 1.177(4) . ?
N1 C12 1.456(4) . ?
N2 C28 1.443(4) . ?
C1 C2 1.483(4) . ?
C2 C7 1.361(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(4) . ?
C5 C8 1.470(4) . ?
C6 C7 1.361(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.382(4) . ?
C8 C9 1.393(3) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(4) . ?
C10 C18 1.485(4) . ?
C11 C12 1.364(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.368(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.486(4) . ?
C15 C16 1.342(4) . ?
C15 C20 1.347(4) . ?
C16 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.347(4) . ?
C19 C20 1.374(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.489(4) . ?
C22 C23 1.377(4) . ?
C22 C27 1.390(4) . ?
C23 C24 1.355(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(4) . ?
C25 C30 1.490(4) . ?
C26 C27 1.371(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.381(4) . ?
C28 C33 1.392(4) . ?
C29 C30 1.380(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(4) . ?
C31 C32 1.380(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(4) . ?
C32 C34 1.491(4) . ?
C33 H33 0.9300 . ?
C34 C39 1.379(4) . ?
C34 C35 1.400(4) . ?
C35 C36 1.383(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(4) . ?
C37 C40 1.489(4) . ?
C38 C39 1.365(4) . ?
C38 H38 0.9300 . ?
C39 H39 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
O4 In1 O5 115.47(8) . 1_554 ?
O4 In1 O7 131.31(7) . 6_556 ?
O5 In1 O7 85.38(8) 1_554 6_556 ?
O4 In1 O2 84.80(8) . 7_665 ?
O5 In1 O2 127.91(7) 1_554 7_665 ?
O7 In1 O2 117.69(8) 6_556 7_665 ?
O4 In1 O8 87.11(7) . 6_556 ?
O5 In1 O8 141.00(8) 1_554 6_556 ?
O7 In1 O8 56.92(7) 6_556 6_556 ?
O2 In1 O8 83.07(7) 7_665 6_556 ?
O4 In1 O1 139.52(8) . 7_665 ?
O5 In1 O1 85.96(8) 1_554 7_665 ?
O7 In1 O1 81.49(8) 6_556 7_665 ?
O2 In1 O1 56.02(8) 7_665 7_665 ?
O8 In1 O1 96.81(8) 6_556 7_665 ?
O4 In1 O6 82.90(8) . 1_554 ?
O5 In1 O6 56.42(8) 1_554 1_554 ?
O7 In1 O6 139.15(8) 6_556 1_554 ?
O2 In1 O6 81.82(8) 7_665 1_554 ?
O8 In1 O6 162.56(8) 6_556 1_554 ?
O1 In1 O6 81.86(9) 7_665 1_554 ?
O4 In1 O3 55.47(7) . . ?
O5 In1 O3 83.33(8) 1_554 . ?
O7 In1 O3 86.99(8) 6_556 . ?
O2 In1 O3 138.97(7) 7_665 . ?
O8 In1 O3 84.96(8) 6_556 . ?
O1 In1 O3 164.86(8) 7_665 . ?
O6 In1 O3 100.88(9) 1_554 . ?
O4 In1 C40 110.56(9) . 6_556 ?
O5 In1 C40 113.41(10) 1_554 6_556 ?
O7 In1 C40 28.45(8) 6_556 6_556 ?
O2 In1 C40 100.95(9) 7_665 6_556 ?
O8 In1 C40 28.47(8) 6_556 6_556 ?
O1 In1 C40 88.63(8) 7_665 6_556 ?
O6 In1 C40 166.38(9) 1_554 6_556 ?
O3 In1 C40 85.85(8) . 6_556 ?
O4 In1 C21 100.11(9) . 1_554 ?
O5 In1 C21 28.44(9) 1_554 1_554 ?
O7 In1 C21 112.69(10) 6_556 1_554 ?
O2 In1 C21 105.18(10) 7_665 1_554 ?
O8 In1 C21 169.39(10) 6_556 1_554 ?
O1 In1 C21 82.78(9) 7_665 1_554 ?
O6 In1 C21 27.98(9) 1_554 1_554 ?
O3 In1 C21 92.71(9) . 1_554 ?
C40 In1 C21 141.12(11) 6_556 1_554 ?
O4 In1 C1 112.04(10) . 7_665 ?
O5 In1 C1 108.04(9) 1_554 7_665 ?
O7 In1 C1 100.58(9) 6_556 7_665 ?
O2 In1 C1 27.78(9) 7_665 7_665 ?
O8 In1 C1 89.99(8) 6_556 7_665 ?
O1 In1 C1 28.25(9) 7_665 7_665 ?
O6 In1 C1 80.63(9) 1_554 7_665 ?
O3 In1 C1 166.67(10) . 7_665 ?
C40 In1 C1 95.57(9) 6_556 7_665 ?
C21 In1 C1 94.41(10) 1_554 7_665 ?
O4 In1 C14 28.04(8) . . ?
O5 In1 C14 100.23(9) 1_554 . ?
O7 In1 C14 109.69(8) 6_556 . ?
O2 In1 C14 112.26(9) 7_665 . ?
O8 In1 C14 85.26(8) 6_556 . ?
O1 In1 C14 167.48(9) 7_665 . ?
O6 In1 C14 92.45(9) 1_554 . ?
O3 In1 C14 27.43(8) . . ?
C40 In1 C14 98.71(9) 6_556 . ?
C21 In1 C14 97.43(9) 1_554 . ?
C1 In1 C14 139.88(11) 7_665 . ?
C1 O1 In1 89.14(19) . 7_656 ?
C1 O2 In1 94.8(2) . 7_656 ?
C14 O3 In1 87.91(17) . . ?
C14 O4 In1 97.54(18) . . ?
C21 O5 In1 95.9(2) . 1_556 ?
C21 O6 In1 87.5(2) . 1_556 ?
C40 O7 In1 93.39(18) . 6_656 ?
C40 O8 In1 89.62(18) . 6_656 ?
N2 N1 C12 114.4(3) . . ?
N1 N2 C28 114.8(3) . . ?
O2 C1 O1 120.0(3) . . ?
O2 C1 C2 120.4(3) . . ?
O1 C1 C2 119.6(3) . . ?
O2 C1 In1 57.38(15) . 7_656 ?
O1 C1 In1 62.61(16) . 7_656 ?
C2 C1 In1 177.7(3) . 7_656 ?
C7 C2 C3 117.8(3) . . ?
C7 C2 C1 120.2(3) . . ?
C3 C2 C1 122.0(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C8 120.4(3) . . ?
C4 C5 C8 122.7(3) . . ?
C7 C6 C5 121.4(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C2 C7 C6 121.9(3) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C13 C8 C9 117.8(2) . . ?
C13 C8 C5 119.6(2) . . ?
C9 C8 C5 122.6(3) . . ?
C10 C9 C8 123.2(3) . . ?
C10 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?
C9 C10 C11 116.4(2) . . ?
C9 C10 C18 122.4(2) . . ?
C11 C10 C18 121.1(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.9(3) . . ?
C11 C12 N1 117.1(3) . . ?
C13 C12 N1 120.7(3) . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
O3 C14 O4 119.1(3) . . ?
O3 C14 C15 122.0(3) . . ?
O4 C14 C15 118.9(3) . . ?
O3 C14 In1 64.65(15) . . ?
O4 C14 In1 54.42(13) . . ?
C15 C14 In1 173.1(2) . . ?
C16 C15 C20 116.5(3) . . ?
C16 C15 C14 122.3(3) . . ?
C20 C15 C14 121.1(3) . . ?
C15 C16 C17 122.3(3) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 H16 118.9 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 116.3(3) . . ?
C19 C18 C10 121.4(3) . . ?
C17 C18 C10 122.2(3) . . ?
C18 C19 C20 122.4(3) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 121.5(3) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
O6 C21 O5 120.2(3) . . ?
O6 C21 C22 121.0(3) . . ?
O5 C21 C22 118.8(3) . . ?
O6 C21 In1 64.51(18) . 1_556 ?
O5 C21 In1 55.66(15) . 1_556 ?
C22 C21 In1 174.0(3) . 1_556 ?
C23 C22 C27 117.6(3) . . ?
C23 C22 C21 121.3(3) . . ?
C27 C22 C21 121.0(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 C30 121.3(3) . . ?
C24 C25 C30 120.4(3) . . ?
C27 C26 C25 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C22 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C29 C28 C33 121.1(3) . . ?
C29 C28 N2 121.6(3) . . ?
C33 C28 N2 117.0(3) . . ?
C30 C29 C28 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 118.3(3) . . ?
C29 C30 C25 120.2(2) . . ?
C31 C30 C25 121.5(2) . . ?
C32 C31 C30 122.4(3) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 C34 119.8(3) . . ?
C31 C32 C34 121.5(2) . . ?
C32 C33 C28 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C28 C33 H33 120.2 . . ?
C39 C34 C35 117.9(3) . . ?
C39 C34 C32 121.1(3) . . ?
C35 C34 C32 121.0(3) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 117.6(3) . . ?
C38 C37 C40 122.0(3) . . ?
C36 C37 C40 120.4(3) . . ?
C39 C38 C37 121.8(3) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
O8 C40 O7 120.0(3) . . ?
O8 C40 C37 120.7(3) . . ?
O7 C40 C37 119.2(3) . . ?
O8 C40 In1 61.91(16) . 6_656 ?
O7 C40 In1 58.16(14) . 6_656 ?
C37 C40 In1 175.6(2) . 6_656 ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.043



