# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1964778'
loop_
_audit_author_name
_audit_author_address
Zhongwenbin
;Beijing University of technology
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H45 In3 N0 O15'
_chemical_formula_weight         1350.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   49.7021(5)
_cell_length_b                   7.26820(10)
_cell_length_c                   30.1678(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10898.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12095
_cell_measurement_theta_min      3.8510
_cell_measurement_theta_max      70.4070

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.321
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.26453
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_reflns_number            34774
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.847
_diffrn_reflns_theta_max         70.496
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11102
_reflns_number_gt                7653
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0676P)²+11.8216P] 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         11102
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1416
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.005
_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
C1 C 0.61089(11) 0.250000 0.4221(2) 0.0455(14) Uani 1 2 d S T P . .
C2 C 0.58358(11) 0.250000 0.4009(2) 0.0484(15) Uani 1 2 d S T P . .
C3 C 0.57097(10) 0.0895(9) 0.3907(2) 0.089(2) Uani 1 1 d . . . . .
H3 H 0.579218 -0.021858 0.397508 0.107 Uiso 1 1 calc R U . . .
C4 C 0.54600(11) 0.0895(9) 0.3703(2) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.537924 -0.021923 0.363103 0.114 Uiso 1 1 calc R U . . .
C5 C 0.53302(12) 0.250000 0.3606(2) 0.0604(19) Uani 1 2 d S T P . .
C6 C 0.48178(13) 0.250000 0.08019(19) 0.0516(16) Uani 1 2 d S T P . .
C7 C 0.47846(13) 0.250000 0.1300(2) 0.0498(15) Uani 1 2 d S T P . .
C8 C 0.47731(14) 0.0894(9) 0.15321(16) 0.0843(18) Uani 1 1 d . . . . .
H8 H 0.476784 -0.021811 0.138005 0.101 Uiso 1 1 calc R U . . .
C9 C 0.47692(14) 0.0894(10) 0.19872(16) 0.089(2) Uani 1 1 d . . . . .
H9 H 0.476843 -0.022388 0.213738 0.107 Uiso 1 1 calc R U . . .
C10 C 0.47665(13) 0.250000 0.2226(2) 0.0618(19) Uani 1 2 d S T P . .
C11 C 0.37038(12) 0.250000 0.4713(2) 0.0439(14) Uani 1 2 d S T P . .
C12 C 0.39055(13) 0.250000 0.4354(2) 0.0521(16) Uani 1 2 d S T P . .
C13 C 0.40086(11) 0.0879(9) 0.4191(2) 0.0811(18) Uani 1 1 d . . . . .
H13 H 0.393903 -0.023800 0.428866 0.097 Uiso 1 1 calc R U . . .
C14 C 0.42172(12) 0.0901(10) 0.3881(2) 0.093(2) Uani 1 1 d . . . . .
H14 H 0.428287 -0.020834 0.377184 0.111 Uiso 1 1 calc R U . . .
C15 C 0.43260(12) 0.250000 0.3735(2) 0.061(2) Uani 1 2 d S T P . .
C16 C 0.50568(12) 0.250000 0.3386(2) 0.0571(18) Uani 1 2 d S T P . .
C17 C 0.48260(13) 0.250000 0.3644(2) 0.065(2) Uani 1 2 d S T P . .
C18 C 0.45749(12) 0.250000 0.3440(2) 0.0586(19) Uani 1 2 d S T P . .
C19 C 0.45501(12) 0.250000 0.2981(2) 0.0596(19) Uani 1 2 d S T P . .
C20 C 0.47853(12) 0.250000 0.2720(2) 0.0584(19) Uani 1 2 d S T P . .
C21 C 0.50369(12) 0.250000 0.2923(2) 0.061(2) Uani 1 2 d S T P . .
C22 C 0.48486(16) 0.250000 0.4143(2) 0.086(3) Uani 1 2 d S T P . .
H22A H 0.467182 0.250000 0.427067 0.128 Uiso 1 2 calc R U P . .
H22B H 0.494422 0.142155 0.423718 0.128 Uiso 0.5 1 calc R U P . .
H22C H 0.494422 0.357845 0.423718 0.128 Uiso 0.5 1 calc R U P . .
C23 C 0.42769(13) 0.250000 0.2755(2) 0.078(3) Uani 1 2 d S T P . .
H23A H 0.430102 0.250000 0.243968 0.117 Uiso 1 2 calc R U P . .
H23B H 0.417851 0.142155 0.284190 0.117 Uiso 0.5 1 calc R U P . .
H23C H 0.417851 0.357845 0.284190 0.117 Uiso 0.5 1 calc R U P . .
C24 C 0.52886(14) 0.250000 0.2643(3) 0.087(3) Uani 1 2 d S T P . .
H24A H 0.544399 0.250000 0.283157 0.130 Uiso 1 2 calc R U P . .
H24B H 0.529085 0.142155 0.245891 0.130 Uiso 0.5 1 calc R U P . .
H24C H 0.529085 0.357845 0.245891 0.130 Uiso 0.5 1 calc R U P . .
C31 C 0.70506(10) 0.750000 0.49859(18) 0.0377(12) Uani 1 2 d S T P . .
C32 C 0.72868(11) 0.750000 0.5294(2) 0.0454(14) Uani 1 2 d S T P . .
C33 C 0.73960(10) 0.9124(8) 0.54454(18) 0.0711(15) Uani 1 1 d . . . . .
H33 H 0.732012 1.024020 0.536119 0.085 Uiso 1 1 calc R U . . .
C34 C 0.76158(10) 0.9106(9) 0.5720(2) 0.0786(17) Uani 1 1 d . . . . .
H34 H 0.768671 1.021894 0.581724 0.094 Uiso 1 1 calc R U . . .
C35 C 0.77342(11) 0.750000 0.5855(2) 0.0525(16) Uani 1 2 d S T P . .
C36 C 0.95069(11) 0.750000 0.53107(19) 0.0435(14) Uani 1 2 d S T P . .
C37 C 0.92376(12) 0.750000 0.5526(2) 0.0474(15) Uani 1 2 d S T P . .
C38 C 0.91119(11) 0.9084(9) 0.5637(2) 0.090(2) Uani 1 1 d . . . . .
H38 H 0.919330 1.019666 0.556458 0.108 Uiso 1 1 calc R U . . .
C39 C 0.88660(11) 0.9110(10) 0.5853(2) 0.092(2) Uani 1 1 d . . . . .
H39 H 0.878714 1.022726 0.592867 0.110 Uiso 1 1 calc R U . . .
C40 C 0.87393(11) 0.750000 0.5956(2) 0.0547(18) Uani 1 2 d S T P . .
C41 C 0.82116(11) 0.750000 0.87780(19) 0.0423(13) Uani 1 2 d S T P . .
C42 C 0.81895(12) 0.750000 0.82801(19) 0.0478(15) Uani 1 2 d S T P . .
C43 C 0.81858(14) 0.9093(8) 0.80481(15) 0.0837(19) Uani 1 1 d . . . . .
H43 H 0.818595 1.020742 0.819957 0.100 Uiso 1 1 calc R U . . .
C44 C 0.81818(15) 0.9094(9) 0.75887(16) 0.092(2) Uani 1 1 d . . . . .
H44 H 0.817611 1.021135 0.743872 0.110 Uiso 1 1 calc R U . . .
C45 C 0.81859(12) 0.750000 0.7351(2) 0.0555(17) Uani 1 2 d S T P . .
C46 C 0.79832(12) 0.750000 0.6135(2) 0.0538(17) Uani 1 2 d S T P . .
C47 C 0.82337(11) 0.750000 0.59260(19) 0.0548(18) Uani 1 2 d S T P . .
C48 C 0.84701(11) 0.750000 0.6183(2) 0.0555(18) Uani 1 2 d S T P . .
C49 C 0.84528(11) 0.750000 0.6649(2) 0.0553(18) Uani 1 2 d S T P . .
C50 C 0.81982(12) 0.750000 0.68478(19) 0.0516(16) Uani 1 2 d S T P . .
C51 C 0.79625(11) 0.750000 0.65966(19) 0.0550(18) Uani 1 2 d S T P . .
C52 C 0.82540(14) 0.750000 0.54287(19) 0.077(3) Uani 1 2 d S T P . .
H52A H 0.844002 0.750000 0.534301 0.116 Uiso 1 2 calc R U P . .
H52B H 0.816747 0.642155 0.531286 0.116 Uiso 0.5 1 calc R U P . .
H52C H 0.816747 0.857845 0.531286 0.116 Uiso 0.5 1 calc R U P . .
C53 C 0.87079(13) 0.750000 0.6923(2) 0.083(3) Uani 1 2 d S T P . .
H53A H 0.886139 0.750000 0.673009 0.124 Uiso 1 2 calc R U P . .
H53B H 0.871199 0.857845 0.710684 0.124 Uiso 0.5 1 calc R U P . .
H53C H 0.871199 0.642155 0.710684 0.124 Uiso 0.5 1 calc R U P . .
C54 C 0.76921(12) 0.750000 0.6817(2) 0.070(2) Uani 1 2 d S T P . .
H54A H 0.755374 0.750000 0.659459 0.105 Uiso 1 2 calc R U P . .
H54B H 0.767468 0.642155 0.699811 0.105 Uiso 0.5 1 calc R U P . .
H54C H 0.767468 0.857845 0.699811 0.105 Uiso 0.5 1 calc R U P . .
O1 O 0.62132(6) 0.4020(5) 0.43033(12) 0.0647(9) Uani 1 1 d . . . . .
O2 O 0.48364(7) 0.0975(5) 0.06223(9) 0.0647(9) Uani 1 1 d . . . . .
O3 O 0.36250(7) 0.0977(4) 0.48488(10) 0.0589(8) Uani 1 1 d . . . . .
O4 O 0.69591(5) 0.5956(4) 0.48687(10) 0.0509(7) Uani 1 1 d . . . . .
O5 O 0.96104(6) 0.9024(5) 0.52259(11) 0.0617(9) Uani 1 1 d . . . . .
O6 O 0.82225(7) 0.9037(4) 0.89639(9) 0.0542(8) Uani 1 1 d . . . . .
O7 O 0.66571(8) 0.250000 0.48848(12) 0.0418(9) Uani 1 2 d S T P . .
H7 H 0.671838 0.250000 0.517606 0.050 Uiso 1 2 calc R U P . .
O8 O 0.65366(9) 0.750000 0.42601(13) 0.0466(10) Uani 1 2 d S T P . .
H8A H 0.648469 0.750000 0.396397 0.056 Uiso 1 2 calc R U P . .
O9 O 1.00765(9) 0.750000 0.46987(13) 0.0501(10) Uani 1 2 d S T P . .
H9A H 1.014879 0.750000 0.441436 0.060 Uiso 1 2 calc R U P . .
In1 In 0.65914(2) 0.49941(3) 0.45730(2) 0.02999(9) Uani 1 1 d . . . . .
In2 In 1.000000 1.000000 0.500000 0.03671(11) Uani 1 2 d S . P . .


_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
C1 O1 1.246(4) . ?
C1 O1 1.246(4) 7_565 ?
C1 C2 1.500(8) . ?
C2 C3 1.360(6) . ?
C2 C3 1.360(6) 7_565 ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(7) . ?
C4 H4 0.9300 . ?
C5 C16 1.513(8) . ?
C6 O2 1.237(4) 7_565 ?
C6 O2 1.237(4) . ?
C6 C7 1.512(8) . ?
C7 C8 1.362(7) . ?
C7 C8 1.362(7) 7_565 ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(7) . ?
C9 H9 0.9300 . ?
C10 C20 1.492(8) . ?
C11 O3 1.243(4) 7_565 ?
C11 O3 1.243(4) . ?
C11 C12 1.476(8) . ?
C12 C13 1.375(6) . ?
C12 C13 1.375(6) 7_565 ?
C13 C14 1.397(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(7) . ?
C14 H14 0.9300 . ?
C15 C18 1.524(8) . ?
C16 C17 1.385(8) . ?
C16 C21 1.400(9) . ?
C17 C18 1.392(9) . ?
C17 C22 1.510(9) . ?
C18 C19 1.388(8) . ?
C19 C20 1.411(8) . ?
C19 C23 1.520(8) . ?
C20 C21 1.393(8) . ?
C21 C24 1.511(8) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 O4 1.262(4) . ?
C31 O4 1.262(4) 7_575 ?
C31 C32 1.497(7) . ?
C32 C33 1.378(6) 7_575 ?
C32 C33 1.378(6) . ?
C33 C34 1.371(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.369(6) . ?
C34 H34 0.9300 . ?
C35 C46 1.499(8) . ?
C36 O5 1.248(4) . ?
C36 O5 1.248(4) 7_575 ?
C36 C37 1.488(8) . ?
C37 C38 1.352(6) . ?
C37 C38 1.352(6) 7_575 ?
C38 C39 1.386(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.364(7) . ?
C39 H39 0.9300 . ?
C40 C48 1.504(8) . ?
C41 O6 1.251(4) . ?
C41 O6 1.252(4) 7_575 ?
C41 C42 1.506(8) . ?
C42 C43 1.353(6) . ?
C42 C43 1.353(6) 7_575 ?
C43 C44 1.386(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(7) . ?
C44 H44 0.9300 . ?
C45 C50 1.520(8) . ?
C46 C47 1.396(8) . ?
C46 C51 1.396(8) . ?
C47 C48 1.408(8) . ?
C47 C52 1.503(7) . ?
C48 C49 1.407(9) . ?
C49 C50 1.401(8) . ?
C49 C53 1.515(8) . ?
C50 C51 1.395(8) . ?
C51 C54 1.499(8) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
O1 In1 2.167(3) . ?
O2 In2 2.165(3) 2_664 ?
O3 In1 2.170(3) 3_646 ?
O4 In1 2.150(3) . ?
O5 In2 2.172(3) . ?
O6 In1 2.171(3) 8_766 ?
O7 In1 2.0682(18) 7_565 ?
O7 In1 2.0682(18) . ?
O7 H7 0.9300 . ?
O8 In1 2.0694(18) . ?
O8 In1 2.0694(18) 7_575 ?
O8 H8A 0.9300 . ?
O9 In2 2.0670(18) . ?
O9 In2 2.0670(18) 3_746 ?
O9 H9A 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
O1 C1 O1 125.1(5) . 7_565 ?
O1 C1 C2 117.5(3) . . ?
O1 C1 C2 117.5(3) 7_565 . ?
C3 C2 C3 118.2(6) . 7_565 ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C1 120.9(3) 7_565 . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121.3(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C4 117.5(7) 7_565 . ?
C4 C5 C16 121.3(3) 7_565 . ?
C4 C5 C16 121.3(3) . . ?
O2 C6 O2 127.3(6) 7_565 . ?
O2 C6 C7 116.3(3) 7_565 . ?
O2 C6 C7 116.3(3) . . ?
C8 C7 C8 117.9(6) . 7_565 ?
C8 C7 C6 121.0(3) . . ?
C8 C7 C6 121.0(3) 7_565 . ?
C7 C8 C9 121.0(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C9 116.6(6) 7_565 . ?
C9 C10 C20 121.6(3) 7_565 . ?
C9 C10 C20 121.6(3) . . ?
O3 C11 O3 125.8(5) 7_565 . ?
O3 C11 C12 117.1(3) 7_565 . ?
O3 C11 C12 117.1(3) . . ?
C13 C12 C13 117.9(6) . 7_565 ?
C13 C12 C11 121.0(3) . . ?
C13 C12 C11 121.0(3) 7_565 . ?
C12 C13 C14 120.4(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 121.6(6) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C14 118.0(6) . 7_565 ?
C14 C15 C18 120.9(3) . . ?
C14 C15 C18 120.9(3) 7_565 . ?
C17 C16 C21 120.1(6) . . ?
C17 C16 C5 119.8(6) . . ?
C21 C16 C5 120.1(6) . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 C22 119.8(6) . . ?
C18 C17 C22 120.5(6) . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 C15 120.7(6) . . ?
C17 C18 C15 118.0(6) . . ?
C18 C19 C20 119.0(6) . . ?
C18 C19 C23 121.7(6) . . ?
C20 C19 C23 119.3(6) . . ?
C21 C20 C19 119.8(6) . . ?
C21 C20 C10 119.8(6) . . ?
C19 C20 C10 120.4(6) . . ?
C20 C21 C16 120.2(6) . . ?
C20 C21 C24 119.7(6) . . ?
C16 C21 C24 120.1(6) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C31 O4 125.6(5) . 7_575 ?
O4 C31 C32 117.2(2) . . ?
O4 C31 C32 117.2(2) 7_575 . ?
C33 C32 C33 117.9(6) 7_575 . ?
C33 C32 C31 121.0(3) 7_575 . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 122.0(6) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C34 117.0(6) 7_575 . ?
C34 C35 C46 121.5(3) 7_575 . ?
C34 C35 C46 121.5(3) . . ?
O5 C36 O5 125.2(5) . 7_575 ?
O5 C36 C37 117.4(3) . . ?
O5 C36 C37 117.4(3) 7_575 . ?
C38 C37 C38 116.8(6) . 7_575 ?
C38 C37 C36 121.6(3) . . ?
C38 C37 C36 121.6(3) 7_575 . ?
C37 C38 C39 122.4(6) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C40 C39 C38 120.1(6) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C39 118.1(6) . 7_575 ?
C39 C40 C48 120.9(3) . . ?
C39 C40 C48 120.9(3) 7_575 . ?
O6 C41 O6 126.5(5) . 7_575 ?
O6 C41 C42 116.8(3) . . ?
O6 C41 C42 116.8(3) 7_575 . ?
C43 C42 C43 117.7(6) . 7_575 ?
C43 C42 C41 121.1(3) . . ?
C43 C42 C41 121.1(3) 7_575 . ?
C42 C43 C44 121.2(5) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C45 C44 C43 121.7(6) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C44 116.5(6) . 7_575 ?
C44 C45 C50 121.7(3) . . ?
C44 C45 C50 121.7(3) 7_575 . ?
C47 C46 C51 121.1(5) . . ?
C47 C46 C35 118.8(5) . . ?
C51 C46 C35 120.1(5) . . ?
C46 C47 C48 119.7(5) . . ?
C46 C47 C52 120.7(5) . . ?
C48 C47 C52 119.6(5) . . ?
C49 C48 C47 119.9(5) . . ?
C49 C48 C40 120.6(5) . . ?
C47 C48 C40 119.4(5) . . ?
C50 C49 C48 118.9(5) . . ?
C50 C49 C53 121.4(6) . . ?
C48 C49 C53 119.7(6) . . ?
C51 C50 C49 121.7(5) . . ?
C51 C50 C45 120.6(5) . . ?
C49 C50 C45 117.7(5) . . ?
C50 C51 C46 118.7(5) . . ?
C50 C51 C54 120.8(5) . . ?
C46 C51 C54 120.5(5) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 O1 In1 136.5(3) . . ?
C6 O2 In2 134.5(3) . 2_664 ?
C11 O3 In1 135.5(3) . 3_646 ?
C31 O4 In1 135.4(3) . . ?
C36 O5 In2 136.2(3) . . ?
C41 O6 In1 133.1(3) . 8_766 ?
In1 O7 In1 122.44(18) 7_565 . ?
In1 O7 H7 118.8 7_565 . ?
In1 O7 H7 118.8 . . ?
In1 O8 In1 123.32(19) . 7_575 ?
In1 O8 H8A 118.3 . . ?
In1 O8 H8A 118.3 7_575 . ?
In2 O9 In2 123.06(19) . 3_746 ?
In2 O9 H9A 118.5 . . ?
In2 O9 H9A 118.5 3_746 . ?
O7 In1 O8 178.49(16) . . ?
O7 In1 O4 87.83(13) . . ?
O8 In1 O4 90.86(14) . . ?
O7 In1 O1 91.23(14) . . ?
O8 In1 O1 90.11(14) . . ?
O4 In1 O1 177.52(13) . . ?
O7 In1 O3 90.07(13) . 3_656 ?
O8 In1 O3 90.66(14) . 3_656 ?
O4 In1 O3 88.89(13) . 3_656 ?
O1 In1 O3 88.82(14) . 3_656 ?
O7 In1 O6 92.12(13) . 8_755 ?
O8 In1 O6 87.25(14) . 8_755 ?
O4 In1 O6 95.35(12) . 8_755 ?
O1 In1 O6 86.97(13) . 8_755 ?
O3 In1 O6 175.30(13) 3_656 8_755 ?
O9 In2 O9 180.0 5_776 . ?
O9 In2 O2 91.40(14) 5_776 6_666 ?
O9 In2 O2 88.60(14) . 6_666 ?
O9 In2 O2 88.60(14) 5_776 2_665 ?
O9 In2 O2 91.40(14) . 2_665 ?
O2 In2 O2 180.00(7) 6_666 2_665 ?
O9 In2 O5 90.85(14) 5_776 5_776 ?
O9 In2 O5 89.15(14) . 5_776 ?
O2 In2 O5 87.46(14) 6_666 5_776 ?
O2 In2 O5 92.54(14) 2_665 5_776 ?
O9 In2 O5 89.15(14) 5_776 . ?
O9 In2 O5 90.85(14) . . ?
O2 In2 O5 92.54(14) 6_666 . ?
O2 In2 O5 87.46(14) 2_665 . ?
O5 In2 O5 180.00(17) 5_776 . ?

_refine_diff_density_max         0.988
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.079




####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1964779'
loop_
_audit_author_name
_audit_author_address
Zhongwenbin
;Beijing University of technology
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H45 In3 O15'
_chemical_formula_weight         1350.42

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   18.9338(6)
_cell_length_b                   29.1926(9)
_cell_length_c                   20.8268(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.720(4)
_cell_angle_gamma                90
_cell_volume                     10539.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17881
_cell_measurement_theta_min      3.8210
_cell_measurement_theta_max      28.1150

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.851
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.687
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_reflns_number            64310
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.365
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             21510
_reflns_number_gt                15326
_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       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0334P)²+10.9325P] 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         21510
_refine_ls_number_parameters     706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_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 1.000000 0.500000 1.000000 0.03215(9) Uani 1 2 d S . P . .
In2 In 0.95859(2) 0.53632(2) 0.82310(2) 0.03230(7) Uani 1 1 d . . . . .
In4 In 1.000000 0.500000 0.500000 0.03401(10) Uani 1 2 d S . P . .
In3 In 0.99468(2) 0.52300(2) 0.66654(2) 0.03384(8) Uani 1 1 d . . . . .
O14 O 0.99690(14) 0.49544(9) 0.76071(12) 0.0391(6) Uani 1 1 d . . . . .
H14A H 1.014479 0.465784 0.774353 0.047 Uiso 1 1 calc R U . . .
O15 O 1.03754(14) 0.51001(9) 0.91853(13) 0.0394(6) Uani 1 1 d . . . . .
H15 H 1.087786 0.502932 0.924785 0.047 Uiso 1 1 calc R U . . .
O9 O 0.56554(15) 0.96125(10) 0.88289(14) 0.0468(7) Uani 1 1 d . . . . .
O8 O 0.96806(16) 0.56963(9) 0.99516(12) 0.0447(7) Uani 1 1 d . . . . .
O13 O 0.99118(15) 0.54818(9) 0.57105(13) 0.0412(6) Uani 1 1 d . . . . .
H13A H 0.985960 0.579302 0.560681 0.049 Uiso 1 1 calc R U . . .
O2 O 0.89221(14) 0.50587(9) 0.31002(14) 0.0435(7) Uani 1 1 d . . . . .
O4 O 0.12603(15) 0.51443(10) 0.18238(14) 0.0477(7) Uani 1 1 d . . . . .
O1 O 0.91833(15) 0.53737(10) 0.41441(14) 0.0474(7) Uani 1 1 d . . . . .
O7 O 0.91820(16) 0.58265(9) 0.88044(14) 0.0472(7) Uani 1 1 d . . . . .
O3 O 0.11424(14) 0.52023(10) 0.07206(14) 0.0493(7) Uani 1 1 d . . . . .
O6 O 0.53292(16) 0.90908(9) 0.31818(14) 0.0486(7) Uani 1 1 d . . . . .
O5 O 0.53249(16) 0.91081(9) 0.21131(15) 0.0484(7) Uani 1 1 d . . . . .
O10 O 0.59797(15) 0.96465(11) 0.99811(15) 0.0561(8) Uani 1 1 d . . . . .
O12 O 1.37071(16) 0.93287(11) 1.23427(14) 0.0543(8) Uani 1 1 d . . . . .
O11 O 1.37660(15) 0.95137(11) 1.13331(14) 0.0565(8) Uani 1 1 d . . . . .
C8 C 0.1493(2) 0.52696(14) 0.1370(2) 0.0407(10) Uani 1 1 d . . . . .
C15 C 0.5334(2) 0.89021(14) 0.2649(2) 0.0395(9) Uani 1 1 d . . . . .
C1 C 0.8743(2) 0.52903(14) 0.3525(2) 0.0374(9) Uani 1 1 d . . . . .
C38 C 0.6120(2) 0.95483(14) 0.9459(2) 0.0442(10) Uani 1 1 d . . . . .
C31 C 0.9432(2) 0.59616(15) 0.9429(2) 0.0436(10) Uani 1 1 d . . . . .
C45 C 1.3419(2) 0.93565(14) 1.1691(2) 0.0407(10) Uani 1 1 d . . . . .
C46 C 1.2623(2) 0.91772(14) 1.1315(2) 0.0428(10) Uani 1 1 d . . . . .
C9 C 0.2237(2) 0.55239(14) 0.1610(2) 0.0420(10) Uani 1 1 d . . . . .
C2 C 0.7960(2) 0.54882(14) 0.3275(2) 0.0417(10) Uani 1 1 d . . . . .
C32 C 0.9421(2) 0.64681(14) 0.9557(2) 0.0432(10) Uani 1 1 d . . . . .
C35 C 0.9522(2) 0.74071(14) 0.9791(2) 0.0480(11) Uani 1 1 d . . . . .
C16 C 0.5336(2) 0.83932(14) 0.2628(2) 0.0415(10) Uani 1 1 d . . . . .
C39 C 0.6869(2) 0.93252(15) 0.9583(2) 0.0471(11) Uani 1 1 d . . . . .
C42 C 0.8263(2) 0.89035(15) 0.9809(2) 0.0479(11) Uani 1 1 d . . . . .
C22 C 0.5791(2) 0.61929(16) 0.2636(2) 0.0516(11) Uani 1 1 d . . . . .
C56 C 1.0359(2) 0.85962(15) 1.0296(2) 0.0465(11) Uani 1 1 d . . . . .
C49 C 1.1139(2) 0.88126(15) 1.0629(2) 0.0465(10) Uani 1 1 d . . . . .
C5 C 0.6525(2) 0.59194(15) 0.2847(2) 0.0497(11) Uani 1 1 d . . . . .
C55 C 0.9702(2) 0.88572(14) 1.0178(2) 0.0487(11) Uani 1 1 d . . . . .
C19 C 0.5213(2) 0.74337(15) 0.2541(2) 0.0485(11) Uani 1 1 d . . . . .
C24 C 0.4414(2) 0.62271(15) 0.2286(2) 0.0483(11) Uani 1 1 d . . . . .
C52 C 0.9588(2) 0.79122(14) 0.9920(2) 0.0478(11) Uani 1 1 d . . . . .
C57 C 1.0306(2) 0.81264(15) 1.0161(2) 0.0485(11) Uani 1 1 d . . . . .
C53 C 0.8927(2) 0.81677(15) 0.9814(2) 0.0497(11) Uani 1 1 d . . . . .
C54 C 0.8984(2) 0.86360(15) 0.9926(2) 0.0466(11) Uani 1 1 d . . . . .
C26 C 0.5160(2) 0.69235(15) 0.2501(2) 0.0503(11) Uani 1 1 d . . . . .
C23 C 0.5085(2) 0.59652(15) 0.2447(2) 0.0540(12) Uani 1 1 d . . . . .
C27 C 0.5834(2) 0.66675(15) 0.2660(3) 0.0523(12) Uani 1 1 d . . . . .
C25 C 0.4448(2) 0.67020(15) 0.2316(2) 0.0501(11) Uani 1 1 d . . . . .
C12 C 0.3654(2) 0.59862(15) 0.2059(2) 0.0494(11) Uani 1 1 d . . . . .
C21 C 0.5446(3) 0.81334(15) 0.3208(2) 0.0541(11) Uani 1 1 d . . . . .
H21 H 0.555579 0.827663 0.363625 0.065 Uiso 1 1 calc R U . . .
C36 C 0.9213(3) 0.72309(15) 0.9117(2) 0.0547(12) Uani 1 1 d . . . . .
H36 H 0.903767 0.743096 0.873781 0.066 Uiso 1 1 calc R U . . .
C20 C 0.5398(3) 0.76627(16) 0.3165(3) 0.0583(12) Uani 1 1 d . . . . .
H20 H 0.549330 0.749453 0.357114 0.070 Uiso 1 1 calc R U . . .
C37 C 0.9161(3) 0.67670(15) 0.8997(2) 0.0533(11) Uani 1 1 d . . . . .
H37 H 0.895191 0.665509 0.854046 0.064 Uiso 1 1 calc R U . . .
C10 C 0.2696(2) 0.55748(17) 0.2310(2) 0.0594(13) Uani 1 1 d . . . . .
H10 H 0.253600 0.545386 0.264256 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7495(2) 0.55381(18) 0.2573(2) 0.0623(14) Uani 1 1 d . . . . .
H7 H 0.765708 0.542460 0.223707 0.075 Uiso 1 1 calc R U . . .
C40 C 0.7074(2) 0.92407(17) 0.9031(2) 0.0604(13) Uani 1 1 d . . . . .
H40 H 0.674405 0.932470 0.857853 0.073 Uiso 1 1 calc R U . . .
C33 C 0.9727(3) 0.66375(16) 1.0231(2) 0.0620(13) Uani 1 1 d . . . . .
H33 H 0.990499 0.643773 1.061102 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6786(2) 0.57570(18) 0.2363(3) 0.0644(14) Uani 1 1 d . . . . .
H6 H 0.648277 0.579409 0.188711 0.077 Uiso 1 1 calc R U . . .
C41 C 0.7769(3) 0.90312(17) 0.9147(3) 0.0635(14) Uani 1 1 d . . . . .
H41 H 0.790378 0.897612 0.877135 0.076 Uiso 1 1 calc R U . . .
C47 C 1.2240(2) 0.91954(19) 1.0600(2) 0.0667(15) Uani 1 1 d . . . . .
H47 H 1.247940 0.933029 1.033548 0.080 Uiso 1 1 calc R U . . .
C3 C 0.7691(3) 0.56465(19) 0.3759(3) 0.0719(16) Uani 1 1 d . . . . .
H3 H 0.799130 0.561237 0.423627 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3393(2) 0.58033(18) 0.2529(3) 0.0641(14) Uani 1 1 d . . . . .
H11 H 0.369246 0.583365 0.300642 0.077 Uiso 1 1 calc R U . . .
C34 C 0.9767(3) 0.71007(17) 1.0340(2) 0.0666(14) Uani 1 1 d . . . . .
H34 H 0.996601 0.721153 1.079750 0.080 Uiso 1 1 calc R U . . .
C48 C 1.1506(2) 0.90180(19) 1.0262(3) 0.0696(15) Uani 1 1 d . . . . .
H48 H 1.125796 0.903941 0.977643 0.083 Uiso 1 1 calc R U . . .
C44 C 0.7369(3) 0.92077(18) 1.0251(2) 0.0658(14) Uani 1 1 d . . . . .
H44 H 0.724109 0.926992 1.062863 0.079 Uiso 1 1 calc R U . . .
C43 C 0.8059(3) 0.89977(18) 1.0359(3) 0.0682(15) Uani 1 1 d . . . . .
H43 H 0.839251 0.891800 1.081275 0.082 Uiso 1 1 calc R U . . .
C17 C 0.5159(3) 0.81683(16) 0.1995(3) 0.0660(14) Uani 1 1 d . . . . .
H17 H 0.507707 0.833752 0.159289 0.079 Uiso 1 1 calc R U . . .
C29 C 0.3727(2) 0.69818(17) 0.2160(3) 0.0775(17) Uani 1 1 d . . . . .
H29A H 0.385495 0.730171 0.220551 0.116 Uiso 1 1 calc R U . . .
H29B H 0.336254 0.691964 0.169103 0.116 Uiso 1 1 calc R U . . .
H29C H 0.350388 0.690179 0.248576 0.116 Uiso 1 1 calc R U . . .
C50 C 1.1523(3) 0.88028(19) 1.1350(3) 0.0708(15) Uani 1 1 d . . . . .
H50 H 1.128166 0.867007 1.161451 0.085 Uiso 1 1 calc R U . . .
C60 C 1.1034(2) 0.78539(18) 1.0275(3) 0.0772(17) Uani 1 1 d . . . . .
H60A H 1.147225 0.805502 1.044110 0.116 Uiso 1 1 calc R U . . .
H60B H 1.110204 0.761813 1.061656 0.116 Uiso 1 1 calc R U . . .
H60C H 1.098625 0.771713 0.984070 0.116 Uiso 1 1 calc R U . . .
C13 C 0.3191(3) 0.59351(18) 0.1353(3) 0.0674(14) Uani 1 1 d . . . . .
H13 H 0.335307 0.605612 0.102204 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2498(3) 0.57094(18) 0.1132(3) 0.0646(14) Uani 1 1 d . . . . .
H14 H 0.219825 0.568056 0.065454 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6986(3) 0.5853(2) 0.3541(3) 0.0760(17) Uani 1 1 d . . . . .
H4 H 0.681192 0.595256 0.387687 0.091 Uiso 1 1 calc R U . . .
C51 C 1.2253(3) 0.89837(19) 1.1691(2) 0.0696(15) Uani 1 1 d . . . . .
H51 H 1.249417 0.897361 1.217752 0.084 Uiso 1 1 calc R U . . .
C58 C 0.8148(2) 0.79286(17) 0.9579(3) 0.0802(18) Uani 1 1 d . . . . .
H58A H 0.821244 0.760659 0.952647 0.120 Uiso 1 1 calc R U . . .
H58B H 0.793893 0.797483 0.992479 0.120 Uiso 1 1 calc R U . . .
H58C H 0.780111 0.805388 0.913876 0.120 Uiso 1 1 calc R U . . .
C18 C 0.5104(3) 0.76975(17) 0.1954(3) 0.0708(15) Uani 1 1 d . . . . .
H18 H 0.499108 0.755395 0.152558 0.085 Uiso 1 1 calc R U . . .
C30 C 0.6600(3) 0.69117(17) 0.2845(3) 0.0805(18) Uani 1 1 d . . . . .
H30A H 0.652073 0.723687 0.283650 0.121 Uiso 1 1 calc R U . . .
H30B H 0.695325 0.682050 0.330511 0.121 Uiso 1 1 calc R U . . .
H30C H 0.680904 0.683206 0.250946 0.121 Uiso 1 1 calc R U . . .
C28 C 0.5044(3) 0.54467(16) 0.2428(3) 0.0832(19) Uani 1 1 d . . . . .
H28A H 0.451764 0.535142 0.228893 0.125 Uiso 1 1 calc R U . . .
H28B H 0.523823 0.533303 0.209834 0.125 Uiso 1 1 calc R U . . .
H28C H 0.534978 0.532717 0.288606 0.125 Uiso 1 1 calc R U . . .
C59 C 0.9761(3) 0.93687(17) 1.0312(3) 0.0825(18) Uani 1 1 d . . . . .
H59A H 0.925640 0.949230 1.020301 0.124 Uiso 1 1 calc R U . . .
H59B H 1.008330 0.942594 1.079571 0.124 Uiso 1 1 calc R U . . .
H59C H 0.998247 0.951215 1.002063 0.124 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 O15 2.107(2) . ?
In1 O15 2.107(2) 3_767 ?
In1 O8 2.112(3) . ?
In1 O8 2.112(3) 3_767 ?
In1 O3 2.161(3) 3_666 ?
In1 O3 2.161(3) 1_656 ?
In2 O15 2.094(2) . ?
In2 O14 2.097(2) . ?
In2 O12 2.127(3) 4_575 ?
In2 O7 2.139(2) . ?
In2 O4 2.151(3) 3_666 ?
In2 O6 2.156(3) 4_676 ?
In4 O13 2.096(2) 3_766 ?
In4 O13 2.096(2) . ?
In4 O1 2.131(3) . ?
In4 O1 2.131(3) 3_766 ?
In4 O10 2.137(2) 4_675 ?
In4 O10 2.137(2) 2_646 ?
In3 O13 2.096(2) . ?
In3 O14 2.105(2) . ?
In3 O5 2.140(3) 4_676 ?
In3 O9 2.160(3) 2_646 ?
In3 O2 2.167(2) 3_766 ?
In3 O11 2.189(2) 4_575 ?
O14 H14A 0.9300 . ?
O15 H15 0.9300 . ?
O9 C38 1.266(5) . ?
O8 C31 1.263(5) . ?
O13 H13A 0.9300 . ?
O2 C1 1.263(4) . ?
O4 C8 1.247(4) . ?
O1 C1 1.246(4) . ?
O7 C31 1.256(4) . ?
O3 C8 1.259(5) . ?
O6 C15 1.242(4) . ?
O5 C15 1.262(4) . ?
O10 C38 1.252(5) . ?
O12 C45 1.246(4) . ?
O11 C45 1.261(4) . ?
C8 C9 1.490(5) . ?
C15 C16 1.486(6) . ?
C1 C2 1.477(5) . ?
C38 C39 1.486(5) . ?
C31 C32 1.504(5) . ?
C45 C46 1.486(5) . ?
C46 C51 1.364(6) . ?
C46 C47 1.371(6) . ?
C9 C10 1.374(6) . ?
C9 C14 1.385(6) . ?
C2 C7 1.378(6) . ?
C2 C3 1.381(6) . ?
C32 C33 1.377(6) . ?
C32 C37 1.380(6) . ?
C35 C34 1.377(6) . ?
C35 C36 1.384(6) . ?
C35 C52 1.495(6) . ?
C16 C21 1.369(6) . ?
C16 C17 1.388(6) . ?
C39 C44 1.373(6) . ?
C39 C40 1.376(6) . ?
C42 C41 1.369(6) . ?
C42 C43 1.377(6) . ?
C42 C54 1.506(5) . ?
C22 C27 1.388(6) . ?
C22 C23 1.400(6) . ?
C22 C5 1.507(6) . ?
C56 C55 1.395(5) . ?
C56 C57 1.395(6) . ?
C56 C49 1.496(5) . ?
C49 C48 1.360(6) . ?
C49 C50 1.381(6) . ?
C5 C4 1.370(6) . ?
C5 C6 1.373(6) . ?
C55 C54 1.402(5) . ?
C55 C59 1.515(6) . ?
C19 C20 1.376(6) . ?
C19 C18 1.387(6) . ?
C19 C26 1.493(6) . ?
C24 C25 1.388(6) . ?
C24 C23 1.403(6) . ?
C24 C12 1.496(5) . ?
C52 C57 1.394(5) . ?
C52 C53 1.395(5) . ?
C57 C60 1.524(6) . ?
C53 C54 1.384(6) . ?
C53 C58 1.525(6) . ?
C26 C27 1.399(6) . ?
C26 C25 1.401(6) . ?
C23 C28 1.515(6) . ?
C27 C30 1.520(6) . ?
C25 C29 1.511(6) . ?
C12 C11 1.370(6) . ?
C12 C13 1.383(6) . ?
C21 C20 1.378(6) . ?
C21 H21 0.9300 . ?
C36 C37 1.373(6) . ?
C36 H36 0.9300 . ?
C20 H20 0.9300 . ?
C37 H37 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C7 C6 1.390(6) . ?
C7 H7 0.9300 . ?
C40 C41 1.381(6) . ?
C40 H40 0.9300 . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C6 H6 0.9300 . ?
C41 H41 0.9300 . ?
C47 C48 1.381(6) . ?
C47 H47 0.9300 . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C34 H34 0.9300 . ?
C48 H48 0.9300 . ?
C44 C43 1.376(6) . ?
C44 H44 0.9300 . ?
C43 H43 0.9300 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C50 C51 1.380(6) . ?
C50 H50 0.9300 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C13 C14 1.372(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C51 H51 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C18 H18 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 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
O15 In1 O15 180.00(10) . 3_767 ?
O15 In1 O8 90.63(10) . . ?
O15 In1 O8 89.37(10) 3_767 . ?
O15 In1 O8 89.37(10) . 3_767 ?
O15 In1 O8 90.63(10) 3_767 3_767 ?
O8 In1 O8 180.0 . 3_767 ?
O15 In1 O3 92.65(10) . 3_666 ?
O15 In1 O3 87.34(10) 3_767 3_666 ?
O8 In1 O3 92.44(11) . 3_666 ?
O8 In1 O3 87.56(11) 3_767 3_666 ?
O15 In1 O3 87.35(10) . 1_656 ?
O15 In1 O3 92.66(10) 3_767 1_656 ?
O8 In1 O3 87.56(11) . 1_656 ?
O8 In1 O3 92.44(11) 3_767 1_656 ?
O3 In1 O3 180.0 3_666 1_656 ?
O15 In2 O14 94.97(10) . . ?
O15 In2 O12 172.20(10) . 4_575 ?
O14 In2 O12 92.65(10) . 4_575 ?
O15 In2 O7 88.91(10) . . ?
O14 In2 O7 175.10(10) . . ?
O12 In2 O7 83.56(10) 4_575 . ?
O15 In2 O4 91.71(10) . 3_666 ?
O14 In2 O4 90.64(10) . 3_666 ?
O12 In2 O4 86.55(12) 4_575 3_666 ?
O7 In2 O4 92.24(11) . 3_666 ?
O15 In2 O6 94.93(10) . 4_676 ?
O14 In2 O6 89.79(11) . 4_676 ?
O12 In2 O6 86.74(11) 4_575 4_676 ?
O7 In2 O6 86.89(11) . 4_676 ?
O4 In2 O6 173.29(11) 3_666 4_676 ?
O13 In4 O13 180.0 3_766 . ?
O13 In4 O1 89.43(10) 3_766 . ?
O13 In4 O1 90.57(10) . . ?
O13 In4 O1 90.57(10) 3_766 3_766 ?
O13 In4 O1 89.43(10) . 3_766 ?
O1 In4 O1 180.0 . 3_766 ?
O13 In4 O10 89.70(11) 3_766 4_675 ?
O13 In4 O10 90.30(11) . 4_675 ?
O1 In4 O10 94.62(11) . 4_675 ?
O1 In4 O10 85.38(11) 3_766 4_675 ?
O13 In4 O10 90.30(11) 3_766 2_646 ?
O13 In4 O10 89.70(11) . 2_646 ?
O1 In4 O10 85.38(11) . 2_646 ?
O1 In4 O10 94.62(11) 3_766 2_646 ?
O10 In4 O10 180.00(16) 4_675 2_646 ?
O13 In3 O14 177.96(10) . . ?
O13 In3 O5 88.52(10) . 4_676 ?
O14 In3 O5 93.52(10) . 4_676 ?
O13 In3 O9 91.79(10) . 2_646 ?
O14 In3 O9 86.22(10) . 2_646 ?
O5 In3 O9 168.91(10) 4_676 2_646 ?
O13 In3 O2 90.07(10) . 3_766 ?
O14 In3 O2 89.65(10) . 3_766 ?
O5 In3 O2 97.23(10) 4_676 3_766 ?
O9 In3 O2 93.85(10) 2_646 3_766 ?
O13 In3 O11 86.66(10) . 4_575 ?
O14 In3 O11 93.45(10) . 4_575 ?
O5 In3 O11 87.09(11) 4_676 4_575 ?
O9 In3 O11 81.86(11) 2_646 4_575 ?
O2 In3 O11 174.52(10) 3_766 4_575 ?
In2 O14 In3 118.53(12) . . ?
In2 O14 H14A 120.7 . . ?
In3 O14 H14A 120.7 . . ?
In2 O15 In1 118.16(11) . . ?
In2 O15 H15 120.9 . . ?
In1 O15 H15 120.9 . . ?
C38 O9 In3 129.1(3) . 2_656 ?
C31 O8 In1 129.2(2) . . ?
In3 O13 In4 116.96(12) . . ?
In3 O13 H13A 121.5 . . ?
In4 O13 H13A 121.5 . . ?
C1 O2 In3 124.7(2) . 3_766 ?
C8 O4 In2 130.1(3) . 3_666 ?
C1 O1 In4 136.4(3) . . ?
C31 O7 In2 134.9(3) . . ?
C8 O3 In1 137.4(2) . 1_454 ?
C15 O6 In2 127.5(2) . 4_575 ?
C15 O5 In3 134.3(3) . 4_575 ?
C38 O10 In4 128.0(3) . 2_656 ?
C45 O12 In2 140.1(3) . 4_676 ?
C45 O11 In3 130.3(3) . 4_676 ?
O4 C8 O3 125.0(4) . . ?
O4 C8 C9 117.8(4) . . ?
O3 C8 C9 117.1(4) . . ?
O6 C15 O5 125.2(4) . . ?
O6 C15 C16 118.0(4) . . ?
O5 C15 C16 116.7(4) . . ?
O1 C1 O2 125.0(3) . . ?
O1 C1 C2 116.5(4) . . ?
O2 C1 C2 118.4(3) . . ?
O10 C38 O9 124.3(4) . . ?
O10 C38 C39 118.1(4) . . ?
O9 C38 C39 117.5(4) . . ?
O7 C31 O8 123.7(4) . . ?
O7 C31 C32 117.8(4) . . ?
O8 C31 C32 118.5(4) . . ?
O12 C45 O11 124.3(3) . . ?
O12 C45 C46 117.2(4) . . ?
O11 C45 C46 118.5(4) . . ?
C51 C46 C47 118.0(4) . . ?
C51 C46 C45 119.3(4) . . ?
C47 C46 C45 122.7(4) . . ?
C10 C9 C14 117.7(4) . . ?
C10 C9 C8 121.2(4) . . ?
C14 C9 C8 121.1(4) . . ?
C7 C2 C3 118.3(4) . . ?
C7 C2 C1 122.5(4) . . ?
C3 C2 C1 119.1(4) . . ?
C33 C32 C37 119.7(4) . . ?
C33 C32 C31 120.3(4) . . ?
C37 C32 C31 119.8(4) . . ?
C34 C35 C36 117.7(4) . . ?
C34 C35 C52 121.0(4) . . ?
C36 C35 C52 121.3(4) . . ?
C21 C16 C17 118.0(4) . . ?
C21 C16 C15 122.0(4) . . ?
C17 C16 C15 119.9(4) . . ?
C44 C39 C40 119.3(4) . . ?
C44 C39 C38 120.4(4) . . ?
C40 C39 C38 120.2(4) . . ?
C41 C42 C43 118.5(4) . . ?
C41 C42 C54 120.7(4) . . ?
C43 C42 C54 120.6(4) . . ?
C27 C22 C23 121.3(4) . . ?
C27 C22 C5 119.0(4) . . ?
C23 C22 C5 119.7(4) . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 C49 119.7(4) . . ?
C57 C56 C49 119.1(3) . . ?
C48 C49 C50 117.1(4) . . ?
C48 C49 C56 123.9(4) . . ?
C50 C49 C56 118.9(4) . . ?
C4 C5 C6 117.5(4) . . ?
C4 C5 C22 120.2(4) . . ?
C6 C5 C22 122.0(4) . . ?
C56 C55 C54 118.5(4) . . ?
C56 C55 C59 120.7(4) . . ?
C54 C55 C59 120.8(4) . . ?
C20 C19 C18 117.0(4) . . ?
C20 C19 C26 121.5(4) . . ?
C18 C19 C26 121.5(4) . . ?
C25 C24 C23 120.8(4) . . ?
C25 C24 C12 120.4(4) . . ?
C23 C24 C12 118.8(4) . . ?
C57 C52 C53 120.0(4) . . ?
C57 C52 C35 120.4(3) . . ?
C53 C52 C35 119.6(4) . . ?
C52 C57 C56 119.6(3) . . ?
C52 C57 C60 120.8(4) . . ?
C56 C57 C60 119.6(4) . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 C58 120.4(4) . . ?
C52 C53 C58 119.8(4) . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 C42 118.8(3) . . ?
C55 C54 C42 120.1(4) . . ?
C27 C26 C25 120.2(4) . . ?
C27 C26 C19 119.0(4) . . ?
C25 C26 C19 120.8(4) . . ?
C22 C23 C24 118.6(4) . . ?
C22 C23 C28 121.0(4) . . ?
C24 C23 C28 120.4(4) . . ?
C22 C27 C26 119.3(4) . . ?
C22 C27 C30 120.9(4) . . ?
C26 C27 C30 119.7(4) . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 C29 120.5(4) . . ?
C26 C25 C29 119.7(4) . . ?
C11 C12 C13 117.4(4) . . ?
C11 C12 C24 122.3(4) . . ?
C13 C12 C24 120.3(4) . . ?
C16 C21 C20 120.9(4) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C19 C20 C21 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C36 C37 C32 119.6(4) . . ?
C36 C37 H37 120.2 . . ?
C32 C37 H37 120.2 . . ?
C9 C10 C11 120.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C2 C7 C6 120.5(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C5 C6 C7 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C46 C47 C48 121.5(4) . . ?
C46 C47 H47 119.2 . . ?
C48 C47 H47 119.2 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C33 C34 C35 121.8(4) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C49 C48 C47 121.0(4) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C39 C44 C43 120.0(4) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C43 C42 121.1(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C51 C50 C49 122.1(4) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C14 C13 C12 121.4(4) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C3 C4 C5 122.4(5) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C46 C51 C50 120.2(4) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C17 C18 C19 121.2(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_refine_diff_density_max         2.021
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.080




