# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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. 
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data_01
_database_code_depnum_ccdc_archive 'CCDC 2204487'
loop_
_audit_author_name
_audit_author_address
'Bin Wang'
;UNT
United States of America
;
_audit_update_record             
;
2022-08-31 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2022-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C132 H77 In5 O27'
_chemical_formula_sum            'C132 H71 In5 O27'
_chemical_formula_weight         2662.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0017 '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 -0.6606 1.3512 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0123 0.0065 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   51.504(3)
_cell_length_b                   51.504(3)
_cell_length_c                   50.096(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     115083(17)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.002
_cell_measurement_theta_min      2.204
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             23832
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            133123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        21.828
_diffrn_reflns_theta_max         21.828
_diffrn_reflns_theta_min         1.490
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.7288
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9345
_reflns_number_total             14236
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         14236
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.498
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1734P)²+307.0189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2553
_refine_ls_wR_factor_ref         0.2875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O12-C61
 1.26 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C66) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C49)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C59) \\sim Ueq,
Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C17(H17), C18(H18), C20(H20), C21(H21), C29(H29), C25(H25),
 C26(H26), C28(H28), C37(H37), C38(H38), C40(H40), C41(H41), C59(H59), C60(H60),
  C57(H57), C56(H56), C65(H65), C66(H66), C68(H68), C69(H69)
5.b Fitted hexagon refined as free rotating group:
 C29(C24,C25,C26,C27,C28), C55(C59,C60,C58,C57,C56)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C34(H34A,H34B,H34C), C50(H50A,H50B,
 H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.21997(2) -0.02289(2) 0.28021(2) 0.1040(3) Uani 1 1 d . . . . .
O1 O 0.21330(16) 0.000000 0.250000 0.104(2) Uani 1 2 d S T P . .
C1 C 0.2802(3) 0.000000 0.250000 0.114(4) Uani 1 2 d S T P . .
In2 In 0.23939(2) 0.38953(2) 0.35485(2) 0.1138(3) Uani 1 1 d . . . . .
O2 O 0.28308(13) 0.39785(14) 0.35653(11) 0.1149(18) Uani 1 1 d . . . . .
C2 C 0.3092(3) 0.000000 0.250000 0.116(4) Uani 1 2 d S T P . .
In3 In 0.333333 0.166667 0.666667 0.1130(4) Uani 1 2 d S . P . .
O3 O 0.26681(15) -0.00550(15) 0.27209(12) 0.1183(19) Uani 1 1 d . . . . .
C3 C 0.3228(3) -0.0004(3) 0.2732(2) 0.147(4) Uani 1 1 d . U . . .
H3 H 0.314009 -0.000211 0.289405 0.177 Uiso 1 1 calc R U . . .
O4 O 0.50958(17) -0.05875(17) 0.43578(13) 0.137(2) Uani 1 1 d . . . . .
C4 C 0.3489(3) -0.0011(3) 0.2734(2) 0.154(4) Uani 1 1 d . U . . .
H4 H 0.357098 -0.002247 0.289546 0.185 Uiso 1 1 calc R U . . .
O5 O 0.54546(17) -0.06337(14) 0.41720(11) 0.1143(18) Uani 1 1 d . . . . .
C5 C 0.3634(3) 0.000000 0.250000 0.139(5) Uani 1 2 d S T P . .
O6 O 0.17164(18) -0.04107(17) 0.28672(17) 0.147(3) Uani 1 1 d . . . . .
C6 C 0.3923(4) 0.000000 0.250000 0.160(7) Uani 1 2 d S T P . .
O7 O 0.14908(16) -0.08127(17) 0.31592(14) 0.134(2) Uani 1 1 d . . . . .
C7 C 0.4154(4) 0.000000 0.250000 0.162(7) Uani 1 2 d S T P . .
O8 O 0.19483(13) 0.37429(14) 0.35209(12) 0.1224(19) Uani 1 1 d . . . . .
C8 C 0.4424(3) 0.000000 0.250000 0.127(4) Uani 1 2 d S TU P . .
O9 O 0.1846(2) 0.30920(18) 0.35456(16) 0.160(3) Uani 1 1 d . . . . .
C9 C 0.4529(3) -0.0065(3) 0.2731(2) 0.142(4) Uani 1 1 d . . . . .
O10 O 0.2305(2) 0.3447(2) 0.3613(2) 0.179(4) Uani 1 1 d . . . . .
C10 C 0.4357(3) -0.0133(3) 0.2988(2) 0.160(5) Uani 1 1 d . . . . .
H10A H 0.431717 0.002660 0.302827 0.240 Uiso 1 1 calc R U . . .
H10B H 0.447277 -0.014994 0.313003 0.240 Uiso 1 1 calc R U . . .
H10C H 0.417079 -0.031762 0.297084 0.240 Uiso 1 1 calc R U . . .
O11 O 0.22878(17) 0.01121(16) 0.30881(12) 0.129(2) Uani 1 1 d . U . . .
C11 C 0.4797(3) -0.0074(3) 0.2732(2) 0.138(4) Uani 1 1 d . . . . .
O12 O 0.2380(5) -0.0097(4) 0.3460(4) 0.329(9) Uani 1 1 d D U . . .
C12 C 0.4979(3) 0.000000 0.250000 0.139(5) Uani 1 2 d S T P . .
O13 O 0.28001(18) 0.18772(17) 0.64443(13) 0.136(2) Uani 1 1 d . . . . .
C13 C 0.5281(4) 0.000000 0.250000 0.176(7) Uani 1 2 d S T P . .
H13A H 0.535259 0.001965 0.232018 0.264 Uiso 0.5 1 calc R U P A -1
H13B H 0.525040 -0.018473 0.257476 0.264 Uiso 0.5 1 calc R U P A -1
H13C H 0.542530 0.016508 0.260506 0.264 Uiso 0.5 1 calc R U P A -1
O14 O 0.3211(2) 0.1860(2) 0.63470(14) 0.149(3) Uani 1 1 d . . . . .
C14 C 0.4906(3) -0.0149(3) 0.2978(3) 0.151(4) Uani 1 1 d . . . . .
C15 C 0.4974(3) -0.0219(3) 0.3181(3) 0.160(5) Uani 1 1 d . . . . .
C16 C 0.5047(3) -0.0308(3) 0.3423(2) 0.152(4) Uani 1 1 d . . . . .
C17 C 0.5305(3) -0.0327(3) 0.3451(2) 0.148(4) Uani 1 1 d . U . . .
H17 H 0.544221 -0.027132 0.331186 0.178 Uiso 1 1 calc R U . . .
C18 C 0.5356(3) -0.0429(3) 0.36890(19) 0.146(4) Uani 1 1 d . . . . .
H18 H 0.551312 -0.046926 0.369947 0.175 Uiso 1 1 calc R U . . .
C19 C 0.5185(3) -0.0473(2) 0.39064(17) 0.117(3) Uani 1 1 d . . . . .
C20 C 0.4936(3) -0.0437(3) 0.3883(2) 0.147(4) Uani 1 1 d . . . . .
H20 H 0.481289 -0.046826 0.402987 0.176 Uiso 1 1 calc R U . . .
C21 C 0.4873(3) -0.0353(3) 0.3636(2) 0.153(4) Uani 1 1 d . . . . .
H21 H 0.470692 -0.032745 0.362040 0.183 Uiso 1 1 calc R U . . .
C22 C 0.5255(3) -0.0573(2) 0.41632(19) 0.113(3) Uani 1 1 d . . . . .
C23 C 0.1499(3) -0.0614(4) 0.3040(3) 0.146(4) Uani 1 1 d . U . . .
C29 C 0.1003(3) -0.0731(2) 0.3207(2) 0.214(8) Uani 1 1 d G . . . .
H29 H 0.098419 -0.090993 0.326815 0.257 Uiso 1 1 calc R U . . .
C24 C 0.1259(2) -0.0528(2) 0.3068(2) 0.164(5) Uani 1 1 d G . . . .
C25 C 0.1287(2) -0.0261(2) 0.2976(2) 0.204(6) Uani 1 1 d G U . . .
H25 H 0.145772 -0.012550 0.288262 0.245 Uiso 1 1 calc R U . . .
C26 C 0.1059(3) -0.0196(2) 0.3023(3) 0.232(7) Uani 1 1 d G U . . .
H26 H 0.107822 -0.001683 0.296118 0.278 Uiso 1 1 calc R U . . .
C27 C 0.0804(3) -0.0398(3) 0.3162(3) 0.233(9) Uani 1 1 d G . . . .
C28 C 0.0776(2) -0.0666(3) 0.3254(3) 0.250(9) Uani 1 1 d G . . . .
H28 H 0.060469 -0.080125 0.334671 0.300 Uiso 1 1 calc R U . . .
C30 C 0.0575(4) -0.0317(5) 0.3209(4) 0.227(8) Uani 1 1 d . . . . .
C31 C 0.0406(4) -0.0230(4) 0.3227(4) 0.218(8) Uani 1 1 d . . . . .
C32 C 0.0204(4) -0.0110(4) 0.3239(4) 0.201(7) Uani 1 1 d . . . . .
C33 C -0.0106(5) -0.0311(4) 0.3241(4) 0.199(6) Uani 1 1 d . . . . .
C34 C -0.0244(4) -0.0659(4) 0.3242(4) 0.218(7) Uani 1 1 d . U . . .
H34A H -0.031772 -0.073679 0.306682 0.328 Uiso 1 1 calc R U . . .
H34B H -0.040529 -0.074705 0.336792 0.328 Uiso 1 1 calc R U . . .
H34C H -0.009194 -0.070627 0.329120 0.328 Uiso 1 1 calc R U . . .
C35 C 0.2115(3) 0.3197(4) 0.3626(2) 0.144(4) Uani 1 1 d . . . . .
C36 C 0.2182(3) 0.2960(3) 0.3731(3) 0.154(4) Uani 1 1 d . . . . .
C37 C 0.1990(4) 0.2659(4) 0.3695(3) 0.189(5) Uani 1 1 d . U . . .
H37 H 0.180224 0.259063 0.361786 0.226 Uiso 1 1 calc R U . . .
C38 C 0.2080(4) 0.2455(4) 0.3776(4) 0.220(8) Uani 1 1 d . . . . .
H38 H 0.196840 0.225590 0.372245 0.264 Uiso 1 1 calc R U . . .
C39 C 0.2316(5) 0.2540(5) 0.3923(3) 0.193(6) Uani 1 1 d . . . . .
C40 C 0.2517(4) 0.2856(5) 0.3949(4) 0.232(9) Uani 1 1 d . . . . .
H40 H 0.270531 0.292268 0.402308 0.278 Uiso 1 1 calc R U . . .
C41 C 0.2436(3) 0.3066(3) 0.3865(3) 0.201(7) Uani 1 1 d . . . . .
H41 H 0.255565 0.326953 0.390265 0.241 Uiso 1 1 calc R U . . .
C42 C 0.2398(4) 0.2333(4) 0.4031(4) 0.214(8) Uani 1 1 d . . . . .
C43 C 0.2457(4) 0.2180(4) 0.4141(3) 0.181(6) Uani 1 1 d . . . . .
C44 C 0.2519(4) 0.1968(3) 0.4275(3) 0.166(5) Uani 1 1 d . . . . .
C45 C 0.2485(4) 0.1720(4) 0.4136(2) 0.165(5) Uani 1 1 d . . . . .
C46 C 0.2540(3) 0.1513(3) 0.4263(2) 0.155(5) Uani 1 1 d . . . . .
C47 C 0.2620(3) 0.1543(3) 0.4530(2) 0.153(4) Uani 1 1 d . . . . .
C48 C 0.2644(3) 0.1798(3) 0.4672(2) 0.158(4) Uani 1 1 d . . . . .
C49 C 0.2608(3) 0.2020(3) 0.4543(3) 0.148(4) Uani 1 1 d . U . . .
C50 C 0.2632(4) 0.2285(3) 0.4697(3) 0.199(6) Uani 1 1 d . U . . .
H50A H 0.283998 0.243265 0.471975 0.298 Uiso 1 1 calc R U . . .
H50B H 0.253974 0.221849 0.486852 0.298 Uiso 1 1 calc R U . . .
H50C H 0.253313 0.237071 0.459958 0.298 Uiso 1 1 calc R U . . .
C51 C 0.2383(4) 0.1658(4) 0.3842(2) 0.214(7) Uani 1 1 d . . . . .
H51A H 0.247417 0.155740 0.375579 0.321 Uiso 1 1 calc R U . . .
H51B H 0.244133 0.184402 0.375286 0.321 Uiso 1 1 calc R U . . .
H51C H 0.216851 0.153333 0.383543 0.321 Uiso 1 1 calc R U . . .
C52 C 0.2661(4) 0.1308(3) 0.4676(3) 0.186(6) Uani 1 1 d . . . . .
H52A H 0.249754 0.119962 0.479731 0.280 Uiso 1 1 calc R U . . .
H52B H 0.284632 0.140387 0.477387 0.280 Uiso 1 1 calc R U . . .
H52C H 0.266652 0.117059 0.454898 0.280 Uiso 1 1 calc R U . . .
C53 C 0.2499(4) 0.1257(4) 0.4118(3) 0.185(6) Uani 1 1 d . . . . .
C54 C 0.2465(4) 0.1065(4) 0.4002(3) 0.208(7) Uani 1 1 d . . . . .
C55 C 0.2423(3) 0.0807(3) 0.3833(3) 0.237(8) Uani 1 1 d G U . . .
C59 C 0.2513(3) 0.0612(4) 0.3931(2) 0.362(15) Uani 1 1 d G U . . .
H59 H 0.259116 0.063706 0.410260 0.435 Uiso 1 1 calc R U . . .
C60 C 0.2487(3) 0.0378(4) 0.3772(3) 0.360(16) Uani 1 1 d G U . . .
H60 H 0.254713 0.024773 0.383740 0.432 Uiso 1 1 calc R U . . .
C58 C 0.2371(3) 0.0341(3) 0.3515(3) 0.187(5) Uani 1 1 d G U . . .
C57 C 0.2281(3) 0.0536(3) 0.3418(2) 0.214(6) Uani 1 1 d G U . . .
H57 H 0.220301 0.051053 0.324608 0.257 Uiso 1 1 calc R U . . .
C56 C 0.2307(3) 0.0769(3) 0.3577(3) 0.261(9) Uani 1 1 d G U . . .
H56 H 0.224704 0.089985 0.351128 0.313 Uiso 1 1 calc R U . . .
C61 C 0.2334(6) 0.0096(5) 0.3341(5) 0.247(9) Uani 1 1 d D U . . .
C62 C 0.2726(4) 0.1831(3) 0.4953(3) 0.164(5) Uani 1 1 d . . . . .
C63 C 0.2765(4) 0.1864(4) 0.5181(3) 0.180(6) Uani 1 1 d . . . . .
C64 C 0.2832(4) 0.1875(3) 0.5454(2) 0.162(5) Uani 1 1 d . . . . .
C65 C 0.3039(4) 0.1819(5) 0.5547(2) 0.217(8) Uani 1 1 d . . . . .
H65 H 0.315278 0.177922 0.542754 0.260 Uiso 1 1 calc R U . . .
C66 C 0.3092(3) 0.1819(3) 0.5817(3) 0.163(4) Uani 1 1 d . U . . .
H66 H 0.324049 0.178001 0.587592 0.196 Uiso 1 1 calc R U . . .
C67 C 0.2926(3) 0.1877(3) 0.6003(2) 0.141(4) Uani 1 1 d . . . . .
C68 C 0.2720(3) 0.1951(3) 0.5901(3) 0.164(4) Uani 1 1 d . U . . .
H68 H 0.261294 0.200358 0.601629 0.197 Uiso 1 1 calc R U . . .
C69 C 0.2674(4) 0.1947(4) 0.5632(2) 0.187(6) Uani 1 1 d . . . . .
H69 H 0.253307 0.199355 0.556844 0.225 Uiso 1 1 calc R U . . .
C70 C 0.2979(3) 0.1866(3) 0.6288(2) 0.129(3) 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 O1 2.050(4) . ?
In1 O2 2.034(5) 33_545 ?
In1 O3 2.151(7) . ?
In1 O5 2.210(6) 30_445 ?
In1 O6 2.202(8) . ?
In1 O11 2.132(6) . ?
C1 C2 1.494(19) . ?
C1 O3 1.258(8) 5 ?
C1 O3 1.258(8) . ?
In2 O2 2.072(6) . ?
In2 O4 2.162(7) 11_455 ?
In2 O7 2.168(7) 32 ?
In2 O8 2.025(6) . ?
In2 O10 2.144(8) . ?
In2 O13 2.202(7) 15_554 ?
C2 C3 1.364(13) 5 ?
C2 C3 1.364(13) . ?
In3 O8 2.092(6) 20_556 ?
In3 O8 2.092(6) 8 ?
In3 O9 2.162(7) 20_556 ?
In3 O9 2.162(7) 8 ?
In3 O14 2.140(9) 25_556 ?
In3 O14 2.141(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(15) . ?
O4 C22 1.251(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(13) . ?
O5 C22 1.217(11) . ?
C5 C6 1.49(2) . ?
O6 C23 1.387(14) . ?
C6 C7 1.19(2) . ?
O7 C23 1.166(16) . ?
C7 C8 1.39(2) . ?
C8 C9 1.387(12) . ?
C8 C9 1.387(12) 5 ?
O9 C35 1.275(14) . ?
C9 C10 1.503(14) . ?
C9 C11 1.402(15) . ?
O10 C35 1.165(14) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
O11 C61 1.30(2) . ?
C11 C12 1.423(13) . ?
C11 C14 1.485(17) . ?
O12 C61 1.277(10) . ?
C12 C13 1.55(2) . ?
O13 C70 1.231(13) . ?
C13 H13A 1.0136 . ?
C13 H13B 1.0136 . ?
C13 H13C 1.0136 . ?
O14 C70 1.246(12) . ?
C14 C15 1.188(16) . ?
C15 C16 1.408(17) . ?
C16 C17 1.392(15) . ?
C16 C21 1.338(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(14) . ?
C18 H18 0.9300 . ?
C18 C19 1.348(13) . ?
C19 C20 1.389(14) . ?
C19 C22 1.495(13) . ?
C20 H20 0.9300 . ?
C20 C21 1.403(14) . ?
C21 H21 0.9300 . ?
C23 C24 1.517(15) . ?
C29 H29 0.9300 . ?
C29 C24 1.3900 . ?
C29 C28 1.3900 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C30 1.454(19) . ?
C28 H28 0.9300 . ?
C30 C31 1.16(2) . ?
C31 C32 1.45(2) . ?
C32 C33 1.406(19) . ?
C32 C33 1.429(18) 2 ?
C33 C34 1.56(2) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.518(17) . ?
C36 C37 1.372(17) . ?
C36 C41 1.327(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.401(19) . ?
C38 H38 0.9300 . ?
C38 C39 1.30(2) . ?
C39 C40 1.43(2) . ?
C39 C42 1.44(2) . ?
C40 H40 0.9300 . ?
C40 C41 1.40(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.119(17) . ?
C43 C44 1.447(18) . ?
C44 C45 1.388(17) . ?
C44 C49 1.399(16) . ?
C45 C46 1.388(16) . ?
C45 C51 1.541(16) . ?
C46 C47 1.382(15) . ?
C46 C53 1.429(18) . ?
C47 C48 1.443(16) . ?
C47 C52 1.521(15) . ?
C48 C49 1.404(16) . ?
C48 C62 1.456(18) . ?
C49 C50 1.517(17) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.079(16) . ?
C54 C55 1.499(17) . ?
C55 C59 1.3900 . ?
C55 C56 1.3900 . ?
C59 H59 0.9300 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C60 C58 1.3900 . ?
C58 C57 1.3900 . ?
C58 C61 1.47(2) . ?
C57 H57 0.9300 . ?
C57 C56 1.3900 . ?
C56 H56 0.9300 . ?
C62 C63 1.156(16) . ?
C63 C64 1.407(18) . ?
C64 C65 1.324(18) . ?
C64 C69 1.374(17) . ?
C65 H65 0.9300 . ?
C65 C66 1.379(17) . ?
C66 H66 0.9300 . ?
C66 C67 1.396(15) . ?
C67 C68 1.389(16) . ?
C67 C70 1.461(15) . ?
C68 H68 0.9300 . ?
C68 C69 1.363(17) . ?
C69 H69 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 In1 O3 95.5(3) . . ?
O1 In1 O5 87.52(18) . 30_445 ?
O1 In1 O6 82.8(3) . . ?
O1 In1 O11 92.9(2) . . ?
O2 In1 O1 169.9(3) 33_545 . ?
O2 In1 O3 94.1(2) 33_545 . ?
O2 In1 O5 90.2(2) 33_545 30_445 ?
O2 In1 O6 87.4(3) 33_545 . ?
O2 In1 O11 89.7(3) 33_545 . ?
O3 In1 O5 85.5(3) . 30_445 ?
O3 In1 O6 177.6(3) . . ?
O6 In1 O5 92.6(3) . 30_445 ?
O11 In1 O3 93.0(3) . . ?
O11 In1 O5 178.5(3) . 30_445 ?
O11 In1 O6 88.9(3) . . ?
In1 O1 In1 125.9(4) . 5 ?
O3 C1 C2 115.8(7) 5 . ?
O3 C1 C2 115.8(7) . . ?
O3 C1 O3 128.5(14) . 5 ?
O2 In2 O4 94.8(2) . 11_455 ?
O2 In2 O7 94.7(3) . 32 ?
O2 In2 O10 80.8(3) . . ?
O2 In2 O13 88.8(2) . 15_554 ?
O4 In2 O7 90.5(3) 11_455 32 ?
O4 In2 O13 176.4(3) 11_455 15_554 ?
O7 In2 O13 88.9(3) 32 15_554 ?
O8 In2 O2 170.5(3) . . ?
O8 In2 O4 87.6(2) . 11_455 ?
O8 In2 O7 94.4(3) . 32 ?
O8 In2 O10 90.2(3) . . ?
O8 In2 O13 88.9(3) . 15_554 ?
O10 In2 O4 86.8(4) . 11_455 ?
O10 In2 O7 174.5(3) . 32 ?
O10 In2 O13 94.2(4) . 15_554 ?
In1 O2 In2 119.3(3) 32 . ?
C3 C2 C1 121.4(7) 5 . ?
C3 C2 C1 121.4(7) . . ?
C3 C2 C3 117.2(14) 5 . ?
O8 In3 O8 179.989(1) 8 20_556 ?
O8 In3 O9 85.5(3) 20_556 8 ?
O8 In3 O9 94.5(3) 20_556 20_556 ?
O8 In3 O9 85.5(3) 8 20_556 ?
O8 In3 O9 94.5(3) 8 8 ?
O8 In3 O14 90.1(3) 8 25_556 ?
O8 In3 O14 90.1(3) 20_556 . ?
O8 In3 O14 89.9(3) 8 . ?
O8 In3 O14 89.9(3) 20_556 25_556 ?
O9 In3 O9 179.988(2) 20_556 8 ?
O14 In3 O9 93.3(3) . 8 ?
O14 In3 O9 93.3(3) 25_556 20_556 ?
O14 In3 O9 86.7(3) 25_556 8 ?
O14 In3 O9 86.7(3) . 20_556 ?
O14 In3 O14 180.0 25_556 . ?
C1 O3 In1 129.3(7) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(11) . . ?
C4 C3 H3 119.2 . . ?
C22 O4 In2 133.2(7) . 11 ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.3(12) . . ?
C5 C4 H4 119.4 . . ?
C22 O5 In1 129.2(6) . 36_545 ?
C4 C5 C4 116.9(15) 5 . ?
C4 C5 C6 121.6(7) . . ?
C4 C5 C6 121.6(7) 5 . ?
C23 O6 In1 136.6(8) . . ?
C7 C6 C5 180.0 . . ?
C23 O7 In2 122.3(8) . 33_545 ?
C6 C7 C8 180.0 . . ?
In2 O8 In3 120.1(3) . 15_554 ?
C9 C8 C7 120.6(7) . . ?
C9 C8 C7 120.6(7) 5 . ?
C9 C8 C9 118.7(14) . 5 ?
C35 O9 In3 126.6(9) . 15_554 ?
C8 C9 C10 121.0(10) . . ?
C8 C9 C11 121.3(11) . . ?
C11 C9 C10 117.7(10) . . ?
C35 O10 In2 143.7(9) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C61 O11 In1 124.9(12) . . ?
C9 C11 C12 121.1(10) . . ?
C9 C11 C14 121.3(10) . . ?
C12 C11 C14 117.6(11) . . ?
C11 C12 C11 116.5(14) . 5 ?
C11 C12 C13 121.8(7) . . ?
C11 C12 C13 121.8(7) 5 . ?
C70 O13 In2 129.7(7) . 8 ?
C12 C13 H13A 114.6 . . ?
C12 C13 H13B 114.6 . . ?
C12 C13 H13C 114.6 . . ?
H13A C13 H13B 103.9 . . ?
H13A C13 H13C 103.9 . . ?
H13B C13 H13C 103.9 . . ?
C70 O14 In3 134.2(8) . . ?
C15 C14 C11 175.5(13) . . ?
C14 C15 C16 179(2) . . ?
C17 C16 C15 122.0(12) . . ?
C21 C16 C15 118.7(12) . . ?
C21 C16 C17 119.1(10) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(11) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 121.9(11) . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C20 118.7(9) . . ?
C18 C19 C22 120.2(10) . . ?
C20 C19 C22 121.0(9) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(10) . . ?
C21 C20 H20 120.4 . . ?
C16 C21 C20 121.4(11) . . ?
C16 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
O4 C22 C19 115.4(10) . . ?
O5 C22 O4 124.7(9) . . ?
O5 C22 C19 119.9(9) . . ?
O6 C23 C24 107.7(13) . . ?
O7 C23 O6 130.2(12) . . ?
O7 C23 C24 122.0(11) . . ?
C24 C29 H29 120.0 . . ?
C24 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C24 C23 115.7(10) . . ?
C25 C24 C23 124.3(10) . . ?
C25 C24 C29 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C30 117.7(13) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C30 122.3(13) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C31 C30 C27 173(3) . . ?
C30 C31 C32 177(3) . . ?
C33 C32 C31 118.7(17) . . ?
C33 C32 C31 122.1(19) 2 . ?
C33 C32 C33 119.2(18) . 2 ?
C32 C33 C32 120.8(18) . 3 ?
C32 C33 C34 122.7(17) . . ?
C32 C33 C34 116.4(19) 3 . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O9 C35 C36 113.7(14) . . ?
O10 C35 O9 126.0(13) . . ?
O10 C35 C36 120.2(12) . . ?
C37 C36 C35 122.6(13) . . ?
C41 C36 C35 114.8(13) . . ?
C41 C36 C37 122.6(12) . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(14) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(16) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C40 117.4(15) . . ?
C38 C39 C42 122.6(19) . . ?
C40 C39 C42 119.6(18) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(15) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 C40 116.4(14) . . ?
C36 C41 H41 121.8 . . ?
C40 C41 H41 121.8 . . ?
C43 C42 C39 173(2) . . ?
C42 C43 C44 177(2) . . ?
C45 C44 C43 119.2(12) . . ?
C45 C44 C49 122.3(11) . . ?
C49 C44 C43 118.5(13) . . ?
C44 C45 C51 122.9(13) . . ?
C46 C45 C44 119.7(11) . . ?
C46 C45 C51 117.3(14) . . ?
C45 C46 C53 118.8(12) . . ?
C47 C46 C45 121.5(11) . . ?
C47 C46 C53 119.6(11) . . ?
C46 C47 C48 117.6(11) . . ?
C46 C47 C52 121.9(11) . . ?
C48 C47 C52 120.3(10) . . ?
C47 C48 C62 118.3(11) . . ?
C49 C48 C47 121.8(11) . . ?
C49 C48 C62 119.8(13) . . ?
C44 C49 C48 116.8(12) . . ?
C44 C49 C50 122.0(12) . . ?
C48 C49 C50 120.9(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C46 178.1(19) . . ?
C53 C54 C55 178(2) . . ?
C59 C55 C54 119.5(15) . . ?
C59 C55 C56 120.0 . . ?
C56 C55 C54 120.5(15) . . ?
C55 C59 H59 120.0 . . ?
C55 C59 C60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C58 120.0 . . ?
C58 C60 H60 120.0 . . ?
C60 C58 C61 122.3(14) . . ?
C57 C58 C60 120.0 . . ?
C57 C58 C61 117.7(14) . . ?
C58 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
O11 C61 C58 118.4(17) . . ?
O12 C61 O11 128(2) . . ?
O12 C61 C58 113(2) . . ?
C63 C62 C48 172.3(16) . . ?
C62 C63 C64 171.1(17) . . ?
C65 C64 C63 122.8(14) . . ?
C65 C64 C69 118.6(11) . . ?
C69 C64 C63 118.6(15) . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.7(13) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 119.6 . . ?
C65 C66 C67 120.8(13) . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C70 119.8(12) . . ?
C68 C67 C66 116.4(11) . . ?
C68 C67 C70 123.8(11) . . ?
C67 C68 H68 119.6 . . ?
C69 C68 C67 120.7(12) . . ?
C69 C68 H68 119.6 . . ?
C64 C69 H69 119.2 . . ?
C68 C69 C64 121.5(13) . . ?
C68 C69 H69 119.2 . . ?
O13 C70 O14 126.9(10) . . ?
O13 C70 C67 117.4(12) . . ?
O14 C70 C67 115.6(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O5 C22 O4 19.7(16) 36_545 . . . ?
In1 O5 C22 C19 -160.2(7) 36_545 . . . ?
In1 O6 C23 O7 -24(2) . . . . ?
In1 O6 C23 C24 153.1(8) . . . . ?
In1 O11 C61 O12 12(4) . . . . ?
In1 O11 C61 C58 -175.8(11) . . . . ?
C1 C2 C3 C4 178.5(9) . . . . ?
In2 O4 C22 O5 24.7(17) 11 . . . ?
In2 O4 C22 C19 -155.3(7) 11 . . . ?
In2 O7 C23 O6 -4.0(19) 33_545 . . . ?
In2 O7 C23 C24 179.4(8) 33_545 . . . ?
In2 O10 C35 O9 15(3) . . . . ?
In2 O10 C35 C36 -168.8(11) . . . . ?
In2 O13 C70 O14 -9.1(19) 8 . . . ?
In2 O13 C70 C67 174.6(8) 8 . . . ?
C2 C1 O3 In1 -156.3(4) . . . . ?
C2 C3 C4 C5 2.9(19) . . . . ?
In3 O9 C35 O10 6(2) 15_554 . . . ?
In3 O9 C35 C36 -171.1(8) 15_554 . . . ?
In3 O14 C70 O13 35(2) . . . . ?
In3 O14 C70 C67 -148.8(9) . . . . ?
O3 C1 C2 C3 -11.6(7) 5 . . 5 ?
O3 C1 C2 C3 168.4(7) 5 . . . ?
O3 C1 C2 C3 -11.6(7) . . . . ?
O3 C1 C2 C3 168.4(7) . . . 5 ?
O3 C1 O3 In1 23.7(4) 5 . . . ?
C3 C2 C3 C4 -1.5(9) 5 . . . ?
C3 C4 C5 C4 -1.4(9) . . . 5 ?
C3 C4 C5 C6 178.6(9) . . . . ?
O6 C23 C24 C29 172.0(8) . . . . ?
O6 C23 C24 C25 -11.2(14) . . . . ?
O7 C23 C24 C29 -10.7(16) . . . . ?
O7 C23 C24 C25 166.1(11) . . . . ?
C7 C8 C9 C10 -0.8(14) . . . . ?
C7 C8 C9 C11 178.2(9) . . . . ?
C8 C9 C11 C12 3.6(18) . . . . ?
C8 C9 C11 C14 -178.7(11) . . . . ?
O9 C35 C36 C37 12(2) . . . . ?
O9 C35 C36 C41 -166.4(14) . . . . ?
C9 C8 C9 C10 179.2(14) 5 . . . ?
C9 C8 C9 C11 -1.8(9) 5 . . . ?
C9 C11 C12 C11 -1.8(9) . . . 5 ?
C9 C11 C12 C13 178.2(9) . . . . ?
O10 C35 C36 C37 -164.9(15) . . . . ?
O10 C35 C36 C41 17(2) . . . . ?
C10 C9 C11 C12 -177.4(10) . . . . ?
C10 C9 C11 C14 0.3(19) . . . . ?
C14 C11 C12 C11 -179.5(13) . . . 5 ?
C14 C11 C12 C13 0.5(13) . . . . ?
C15 C16 C17 C18 -176.8(13) . . . . ?
C15 C16 C21 C20 -179.1(13) . . . . ?
C16 C17 C18 C19 -9(2) . . . . ?
C17 C16 C21 C20 -4(2) . . . . ?
C17 C18 C19 C20 5.2(19) . . . . ?
C17 C18 C19 C22 -177.6(11) . . . . ?
C18 C19 C20 C21 -0.7(19) . . . . ?
C18 C19 C22 O4 175.2(11) . . . . ?
C18 C19 C22 O5 -4.8(16) . . . . ?
C19 C20 C21 C16 0(2) . . . . ?
C20 C19 C22 O4 -7.6(16) . . . . ?
C20 C19 C22 O5 172.4(11) . . . . ?
C21 C16 C17 C18 8(2) . . . . ?
C22 C19 C20 C21 -177.9(11) . . . . ?
C23 C24 C25 C26 -176.7(12) . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C30 179.1(14) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C28 C29 C24 C23 176.9(11) . . . . ?
C28 C29 C24 C25 0.0 . . . . ?
C30 C27 C28 C29 -179.1(15) . . . . ?
C31 C32 C33 C32 -176.9(14) . . . 3 ?
C31 C32 C33 C34 3(3) . . . . ?
C33 C32 C33 C32 1(4) 2 . . 3 ?
C33 C32 C33 C34 -179.4(12) 2 . . . ?
C35 C36 C37 C38 174.0(15) . . . . ?
C35 C36 C41 C40 -175.5(15) . . . . ?
C36 C37 C38 C39 12(3) . . . . ?
C37 C36 C41 C40 6(3) . . . . ?
C37 C38 C39 C40 -14(3) . . . . ?
C37 C38 C39 C42 173.8(18) . . . . ?
C38 C39 C40 C41 13(3) . . . . ?
C39 C40 C41 C36 -8(3) . . . . ?
C41 C36 C37 C38 -8(3) . . . . ?
C42 C39 C40 C41 -175.0(18) . . . . ?
C43 C44 C45 C46 -179.1(15) . . . . ?
C43 C44 C45 C51 0(2) . . . . ?
C43 C44 C49 C48 175.1(14) . . . . ?
C43 C44 C49 C50 2(2) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C44 C45 C46 C53 178.8(15) . . . . ?
C45 C44 C49 C48 -4(2) . . . . ?
C45 C44 C49 C50 -177.5(15) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C45 C46 C47 C52 176.1(15) . . . . ?
C46 C47 C48 C49 -4(2) . . . . ?
C46 C47 C48 C62 179.7(14) . . . . ?
C47 C48 C49 C44 6(2) . . . . ?
C47 C48 C49 C50 179.6(14) . . . . ?
C49 C44 C45 C46 0(2) . . . . ?
C49 C44 C45 C51 179.0(15) . . . . ?
C51 C45 C46 C47 -176.9(14) . . . . ?
C51 C45 C46 C53 0(2) . . . . ?
C52 C47 C48 C49 179.7(14) . . . . ?
C52 C47 C48 C62 4(2) . . . . ?
C53 C46 C47 C48 -176.8(14) . . . . ?
C53 C46 C47 C52 -1(2) . . . . ?
C54 C55 C59 C60 -177.4(14) . . . . ?
C54 C55 C56 C57 177.4(14) . . . . ?
C55 C59 C60 C58 0.0 . . . . ?
C59 C55 C56 C57 0.0 . . . . ?
C59 C60 C58 C57 0.0 . . . . ?
C59 C60 C58 C61 -179.0(16) . . . . ?
C60 C58 C57 C56 0.0 . . . . ?
C60 C58 C61 O11 -164.9(14) . . . . ?
C60 C58 C61 O12 9(3) . . . . ?
C58 C57 C56 C55 0.0 . . . . ?
C57 C58 C61 O11 16(3) . . . . ?
C57 C58 C61 O12 -170.3(19) . . . . ?
C56 C55 C59 C60 0.0 . . . . ?
C61 C58 C57 C56 179.1(15) . . . . ?
C62 C48 C49 C44 -177.9(14) . . . . ?
C62 C48 C49 C50 -4(2) . . . . ?
C63 C64 C65 C66 -177.3(16) . . . . ?
C63 C64 C69 C68 177.7(15) . . . . ?
C64 C65 C66 C67 0(3) . . . . ?
C65 C64 C69 C68 -2(3) . . . . ?
C65 C66 C67 C68 -4(2) . . . . ?
C65 C66 C67 C70 177.9(15) . . . . ?
C66 C67 C68 C69 4(2) . . . . ?
C66 C67 C70 O13 -170.1(12) . . . . ?
C66 C67 C70 O14 13.2(19) . . . . ?
C67 C68 C69 C64 -1(2) . . . . ?
C68 C67 C70 O13 11(2) . . . . ?
C68 C67 C70 O14 -165.2(13) . . . . ?
C69 C64 C65 C66 3(3) . . . . ?
C70 C67 C68 C69 -177.6(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.393 -0.355 -0.984 75328.1 25564.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
