# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_p2
_database_code_depnum_ccdc_archive 'CCDC 1537484'
_audit_update_record             
;
2017-03-12 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
_audit_creation_date             2017-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C111.83 H58 In3 N8 O24'
_chemical_formula_sum            'C111.82 H58 In3 N8 O24'
_chemical_formula_weight         2242.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.042(5)
_cell_length_b                   47.940(5)
_cell_length_c                   31.301(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.750(3)
_cell_angle_gamma                90
_cell_volume                     50048(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    354
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      2.1
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.729
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            138272
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        20.879
_diffrn_reflns_theta_max         20.879
_diffrn_reflns_theta_min         2.134
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Request'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18859
_reflns_number_total             25880
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.581
_refine_diff_density_min         -1.660
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1285
_refine_ls_number_reflns         25880
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.1123
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1867P)²+969.8330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2966
_refine_ls_wR_factor_ref         0.3320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H2(0.047) H5(0.052) H7(0.051) H3(0.067) H4(0.071) H7A(0.064)
 H10(0.054) H12(0.059) H14(0.053) H16(0.066) H17(0.049) H19(0.053) H20(0.057)
 H23(0.057) H24(0.06) H26(0.049) H27(0.052) H31(0.051) H32(0.064) H34(0.046)
 H35(0.048) H37(0.05) H39(0.058) H41(0.055) H43(0.059) H44(0.055) H46(0.067)
 H47(0.064) H51(0.047) H53(0.058) H54(0.046) H59(0.07) H60(0.065) H62(0.057)
 H63(0.055) H65(0.055) H67(0.051) H69(0.059) H71(0.049) H72(0.048) H74(0.058)
 H75(0.059) H79(0.066) H80(0.069) H82(0.062) H87(0.082) H91A(0.098) H91(0.098)
 H94(0.084) H96(0.086) H98(0.084) H100(0.113) H101(0.092) H103(0.1) H104(0.096)
 H107(0.091) H108(0.094) H110(0.099) H111(0.099)
 Fixed X: H2(0.4477) H5(0.6851) H7(0.2409) H3(0.3314) H4(0.3173) H7A(0.4354)
 H10(0.3688) H12(0.4537) H14(0.4687) H16(0.5206) H17(0.5821) H19(0.5697)
 H20(0.5057) H23(0.395) H24(0.363) H26(0.3388) H27(0.3653) H31(0.5223)
 H32(0.5681) H34(0.5277) H35(0.4785) H37(0.5815) H39(0.6651) H41(0.5973)
 H43(0.6682) H44(0.7031) H46(0.6881) H47(0.6544) H51(0.7181) H53(0.6635)
 H54(0.6188) H59(0.3572) H60(0.3207) H62(0.2585) H63(0.2962) H65(0.2625)
 H67(0.2134) H69(0.2565) H71(0.2134) H72(0.2077) H74(0.2411) H75(0.248)
 H79(0.1844) H80(0.1805) H82(0.2262) H87(0.4107) H91A(0.4226) H91(0.4115)
 H94(0.3709) H96(0.3179) H98(0.3527) H100(0.3345) H101(0.3181) H103(0.335)
 H104(0.3503) H107(0.2703) H108(0.2363) H110(0.3243) H111(0.3551)
 Fixed Y: H2(0.1876) H5(0.4568) H7(0.4865) H3(0.2346) H4(0.1881) H7A(0.2373)
 H10(0.1108) H12(0.0755) H14(0.1546) H16(0.075) H17(0.0751) H19(0.1568)
 H20(0.1564) H23(0.0559) H24(0.012) H26(0.0166) H27(0.0619) H31(0.3412)
 H32(0.3674) H34(0.4372) H35(0.411) H37(0.4045) H39(0.4663) H41(0.4435)
 H43(0.5077) H44(0.5379) H46(0.4828) H47(0.4529) H51(0.4532) H53(0.394)
 H54(0.3839) H59(0.3495) H60(0.3779) H62(0.4079) H63(0.3776) H65(0.3898)
 H67(0.4656) H69(0.4469) H71(0.3776) H72(0.3623) H74(0.4377) H75(0.4534)
 H79(0.5648) H80(0.5958) H82(0.5362) H87(0.2692) H91A(0.3525) H91(0.3528)
 H94(0.226) H96(0.2316) H98(0.3007) H100(0.1876) H101(0.1403) H103(0.1393)
 H104(0.1886) H107(0.2608) H108(0.2901) H110(0.3486) H111(0.3196)
 Fixed Z: H2(0.2292) H5(0.2605) H7(0.1321) H3(0.2754) H4(0.2424) H7A(0.2653)
 H10(0.1791) H12(0.1556) H14(0.204) H16(0.1965) H17(0.2055) H19(0.1664)
 H20(0.1601) H23(0.0923) H24(0.0709) H26(0.1813) H27(0.2002) H31(0.3108)
 H32(0.3019) H34(0.3346) H35(0.3393) H37(0.253) H39(0.3132) H41(0.3757)
 H43(0.3543) H44(0.4208) H46(0.5085) H47(0.4435) H51(0.1994) H53(0.0943)
 H54(0.1233) H59(0.1613) H60(0.0966) H62(0.1646) H63(0.2311) H65(0.0307) H67(-
 0.0218) H69(0.1218) H71(-0.0473) H72(-0.121) H74(-0.1444) H75(-0.0701)
 H79(0.0026) H80(0.058) H82(0.1658) H87(0.4661) H91A(0.4736) H91(0.4617)
 H94(0.5832) H96(0.6676) H98(0.626) H100(0.5598) H101(0.5522) H103(0.688)
 H104(0.6974) H107(0.6661) H108(0.6936) H110(0.7264) H111(0.6953)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.41012(3) 0.31935(2) 0.32577(3) 0.0406(3) Uani 1 1 d . . . . .
In2 In 0.27303(3) -0.05817(2) 0.09275(3) 0.0428(3) Uani 1 1 d . . . . .
In3 In 0.20071(3) 0.38009(2) 0.72062(3) 0.0460(3) Uani 1 1 d . . . . .
O1 O 0.4298(2) 0.27907(15) 0.3086(2) 0.0384(18) Uiso 1 1 d . . . . .
O2 O 0.3684(3) 0.28149(18) 0.3043(3) 0.061(2) Uiso 1 1 d . . . . .
O3 O 0.6381(3) 0.13904(16) 0.1867(3) 0.048(2) Uani 1 1 d . . . . .
O4 O 0.6470(3) 0.09537(19) 0.2128(3) 0.061(2) Uani 1 1 d . . . . .
O5 O 0.3157(3) -0.02586(16) 0.0698(3) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.3176(3) -0.02857(15) 0.1399(3) 0.051(2) Uani 1 1 d . . . . .
O7 O 0.4096(3) 0.3322(2) 0.3911(3) 0.068(3) Uani 1 1 d . . . . .
O8 O 0.4332(4) 0.2892(2) 0.4045(4) 0.095(4) Uani 1 1 d . . . . .
O9 O 0.3000(3) 0.09477(16) 0.5759(4) 0.062(3) Uani 1 1 d . . . . .
O10 O 0.3117(3) 0.09388(17) 0.6509(4) 0.069(3) Uani 1 1 d . . . . .
O11 O 0.2181(3) 0.33668(18) 0.7129(4) 0.072(3) Uani 1 1 d . . . . .
O12 O 0.2657(3) 0.3674(2) 0.7338(4) 0.077(3) Uani 1 1 d . . . . .
O13 O 0.4349(2) 0.36824(15) 0.3290(3) 0.0397(18) Uiso 1 1 d . . . . .
O14 O 0.4697(2) 0.33062(13) 0.3381(3) 0.042(2) Uani 1 1 d . . . . .
O15 O 0.7513(3) 0.44753(17) 0.1480(3) 0.052(2) Uani 1 1 d . . . . .
O16 O 0.7213(3) 0.41635(18) 0.0886(3) 0.056(2) Uani 1 1 d . U . . .
O17 O 0.7367(2) 0.55422(16) 0.5099(3) 0.047(2) Uani 1 1 d . . . . .
O18 O 0.7359(3) 0.52144(17) 0.5606(3) 0.058(2) Uani 1 1 d . U . . .
O19 O 0.3874(2) 0.33098(15) 0.2477(3) 0.045(2) Uani 1 1 d . . . . .
O20 O 0.3523(3) 0.34410(17) 0.2836(3) 0.055(2) Uani 1 1 d . . . . .
O21 O 0.2330(2) 0.40350(17) -0.2088(3) 0.051(2) Uani 1 1 d . . . . .
O22 O 0.1991(3) 0.36689(16) -0.2067(3) 0.051(2) Uani 1 1 d . . . . .
O23 O 0.1866(3) 0.61298(17) 0.1399(3) 0.060(2) Uani 1 1 d . . . . .
O24 O 0.2195(3) 0.58047(18) 0.2004(3) 0.057(2) Uiso 1 1 d . . . . .
N1 N 0.3692(3) 0.16094(17) 0.2155(4) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.4248(3) 0.18382(17) 0.2285(3) 0.040(2) Uani 1 1 d . . . . .
H2 H 0.4477 0.1876 0.2292 0.047 Uiso 1 1 calc R U . . .
N3B N 0.3713(16) 0.2684(5) 0.5276(14) 0.013(14) Uiso 0.27(6) 1 d . . P A 2
N4B N 0.3725(9) 0.3085(3) 0.5601(10) 0.024(8) Uiso 0.52(6) 1 d . . P A 2
N5 N 0.6693(3) 0.44401(19) 0.2401(3) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.6851 0.4568 0.2605 0.052 Uiso 1 1 calc R U . . .
N6 N 0.6206(3) 0.41119(19) 0.2040(3) 0.042(2) Uani 1 1 d . . . . .
N7 N 0.2315(3) 0.49666(18) 0.1055(3) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.2409 0.4865 0.1321 0.051 Uiso 1 1 calc R U . . .
N8 N 0.2087(3) 0.50995(19) 0.0265(3) 0.045(2) Uani 1 1 d . . . . .
C1 C 0.3951(4) 0.2683(3) 0.2967(4) 0.049(3) Uiso 1 1 d . . . . .
C2 C 0.3853(4) 0.2398(2) 0.2746(4) 0.040(3) Uani 1 1 d . . . . .
C3 C 0.3495(4) 0.2255(3) 0.2671(5) 0.056(4) Uani 1 1 d . . . . .
H3 H 0.3314 0.2346 0.2754 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3406(4) 0.1980(3) 0.2475(5) 0.059(4) Uani 1 1 d . . . . .
H4 H 0.3173 0.1881 0.2424 0.071 Uiso 1 1 calc R U . . .
C5 C 0.3690(3) 0.1868(2) 0.2365(4) 0.043(3) Uani 1 1 d . . . . .
C6 C 0.4041(4) 0.2007(2) 0.2442(4) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.4124(4) 0.2275(2) 0.2619(5) 0.054(3) Uani 1 1 d . . . . .
H7A H 0.4354 0.2373 0.2653 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4034(4) 0.1608(2) 0.2122(4) 0.042(3) Uani 1 1 d . . . . .
C9 C 0.4179(4) 0.1362(2) 0.1952(4) 0.039(3) Uani 1 1 d . . . . .
C10 C 0.3939(3) 0.1117(2) 0.1796(4) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.3688 0.1108 0.1791 0.054 Uiso 1 1 calc R U . . .
C11 C 0.4086(4) 0.0890(2) 0.1648(4) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.4443(4) 0.0914(2) 0.1652(5) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.4537 0.0755 0.1556 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4683(3) 0.1153(2) 0.1787(4) 0.040(3) Uiso 1 1 d . . . . .
C14 C 0.4536(4) 0.1378(2) 0.1941(4) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.4687 0.1546 0.2040 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5066(4) 0.1157(2) 0.1800(4) 0.040(3) Uani 1 1 d . . . . .
C16 C 0.5309(4) 0.0921(2) 0.1917(5) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.5206 0.0750 0.1965 0.066 Uiso 1 1 calc R U . . .
C17 C 0.5667(4) 0.0918(2) 0.1964(4) 0.041(3) Uani 1 1 d . U . . .
H17 H 0.5821 0.0751 0.2055 0.049 Uiso 1 1 calc R U . . .
C18 C 0.5832(3) 0.1171(2) 0.1876(4) 0.038(3) Uani 1 1 d . . . . .
C19 C 0.5599(4) 0.1402(2) 0.1736(4) 0.044(3) Uani 1 1 d . . . . .
H19 H 0.5697 0.1568 0.1664 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5216(4) 0.1400(2) 0.1698(4) 0.048(3) Uani 1 1 d . . . . .
H20 H 0.5057 0.1564 0.1601 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6238(4) 0.1175(3) 0.1935(4) 0.052(3) Uani 1 1 d . . . . .
C22 C 0.3844(3) 0.0629(2) 0.1506(4) 0.036(3) Uani 1 1 d . . . . .
C23 C 0.3831(4) 0.0482(2) 0.1103(4) 0.048(3) Uani 1 1 d . . . . .
H23 H 0.3950 0.0559 0.0923 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3643(4) 0.0221(2) 0.0977(4) 0.050(3) Uani 1 1 d . . . . .
H24 H 0.3630 0.0120 0.0709 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3474(3) 0.0113(2) 0.1252(4) 0.033(3) Uani 1 1 d . . . . .
C26 C 0.3493(3) 0.0250(2) 0.1622(4) 0.041(3) Uani 1 1 d . . . . .
H26 H 0.3388 0.0166 0.1813 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3664(4) 0.0517(2) 0.1748(4) 0.043(3) Uani 1 1 d . . . . .
H27 H 0.3653 0.0619 0.2002 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3218(4) -0.0165(2) 0.1070(5) 0.046(3) Uani 1 1 d . U . . .
C29 C 0.4624(3) 0.3566(2) 0.3314(4) 0.035(3) Uiso 1 1 d . . . . .
C30 C 0.4962(3) 0.37336(19) 0.3288(4) 0.033(3) Uani 1 1 d . . . . .
C31 C 0.5231(3) 0.3608(2) 0.3157(4) 0.042(3) Uani 1 1 d . . . . .
H31 H 0.5223 0.3412 0.3108 0.051 Uiso 1 1 calc R U . . .
C32 C 0.5499(4) 0.3764(3) 0.3100(5) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.5681 0.3674 0.3019 0.064 Uiso 1 1 calc R U . . .
C33 C 0.5521(3) 0.4044(2) 0.3152(4) 0.045(3) Uani 1 1 d . . . . .
C34 C 0.5259(3) 0.4177(2) 0.3287(4) 0.038(3) Uani 1 1 d . . . . .
H34 H 0.5277 0.4372 0.3346 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4977(3) 0.4018(2) 0.3330(4) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.4785 0.4110 0.3393 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5840(4) 0.4216(2) 0.3132(4) 0.045(3) Uani 1 1 d . . . . .
C37 C 0.5948(3) 0.4180(2) 0.2778(4) 0.042(3) Uani 1 1 d . . . . .
H37 H 0.5815 0.4045 0.2530 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6261(3) 0.4344(2) 0.2784(4) 0.042(3) Uani 1 1 d . . . . .
C39 C 0.6449(4) 0.4549(3) 0.3139(4) 0.048(3) Uani 1 1 d . . . . .
H39 H 0.6651 0.4663 0.3132 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6340(3) 0.4586(2) 0.3509(4) 0.035(3) Uani 1 1 d . . . . .
C41 C 0.6043(3) 0.4417(3) 0.3505(4) 0.046(3) Uani 1 1 d . . . . .
H41 H 0.5973 0.4435 0.3757 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6559(4) 0.4778(2) 0.3915(4) 0.042(3) Uani 1 1 d . . . . .
C43 C 0.6719(4) 0.5027(2) 0.3856(5) 0.049(3) Uani 1 1 d . . . . .
H43 H 0.6682 0.5077 0.3543 0.059 Uiso 1 1 calc R U . . .
C44 C 0.6932(4) 0.5206(2) 0.4251(4) 0.046(3) Uani 1 1 d . . . . .
H44 H 0.7031 0.5379 0.4208 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6999(4) 0.5120(2) 0.4726(4) 0.047(3) Uani 1 1 d . . . . .
C46 C 0.6845(4) 0.4880(3) 0.4773(5) 0.056(3) Uani 1 1 d . . . . .
H46 H 0.6881 0.4828 0.5085 0.067 Uiso 1 1 calc R U . . .
C47 C 0.6637(4) 0.4703(3) 0.4384(4) 0.053(3) Uani 1 1 d . . . . .
H47 H 0.6544 0.4529 0.4435 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7237(3) 0.5299(3) 0.5139(5) 0.052(4) Uani 1 1 d . . . . .
C49 C 0.6382(4) 0.4303(2) 0.2405(5) 0.055(4) Uani 1 1 d . . . . .
C50 C 0.6703(4) 0.4331(2) 0.2000(4) 0.051(3) Uani 1 1 d . . . . .
C51 C 0.6979(3) 0.4394(2) 0.1839(4) 0.039(3) Uani 1 1 d . . . . .
H51 H 0.7181 0.4532 0.1994 0.047 Uiso 1 1 calc R U . . .
C52 C 0.6939(4) 0.4245(2) 0.1439(4) 0.054(3) Uani 1 1 d . . . . .
C53 C 0.6651(4) 0.4039(3) 0.1215(4) 0.048(3) Uani 1 1 d . . . . .
H53 H 0.6635 0.3940 0.0943 0.058 Uiso 1 1 calc R U . . .
C54 C 0.6390(3) 0.3977(2) 0.1385(4) 0.039(3) Uani 1 1 d . . . . .
H54 H 0.6188 0.3839 0.1233 0.046 Uiso 1 1 calc R U . . .
C55 C 0.6434(4) 0.4122(2) 0.1784(4) 0.045(3) Uani 1 1 d . . . . .
C56 C 0.7227(4) 0.4292(3) 0.1233(5) 0.057(4) Uani 1 1 d . . . . .
C57 C 0.3580(4) 0.3442(2) 0.2464(4) 0.046(3) Uani 1 1 d . . . . .
C58 C 0.3313(3) 0.3607(2) 0.2035(4) 0.042(3) Uani 1 1 d . . . . .
C59 C 0.3375(4) 0.3614(2) 0.1620(5) 0.058(4) Uani 1 1 d . . . . .
H59 H 0.3572 0.3495 0.1613 0.070 Uiso 1 1 calc R U . . .
C60 C 0.3163(4) 0.3783(3) 0.1240(4) 0.055(4) Uani 1 1 d . . . . .
H60 H 0.3207 0.3779 0.0966 0.065 Uiso 1 1 calc R U . . .
C61 C 0.2870(3) 0.3968(2) 0.1246(4) 0.042(3) Uani 1 1 d . . . . .
C62 C 0.2787(4) 0.3962(2) 0.1646(4) 0.048(3) Uani 1 1 d . . . . .
H62 H 0.2585 0.4079 0.1646 0.057 Uiso 1 1 calc R U . . .
C63 C 0.3012(3) 0.3782(2) 0.2041(4) 0.046(3) Uani 1 1 d . . . . .
H63 H 0.2962 0.3776 0.2311 0.055 Uiso 1 1 calc R U . . .
C64 C 0.2645(4) 0.4163(2) 0.0837(4) 0.049(3) Uani 1 1 d . . . . .
C65 C 0.2559(4) 0.4082(2) 0.0360(4) 0.046(3) Uani 1 1 d . . . . .
H65 H 0.2625 0.3898 0.0307 0.055 Uiso 1 1 calc R U . . .
C66 C 0.2379(4) 0.4266(2) -0.0031(4) 0.047(3) Uani 1 1 d . . . . .
C67 C 0.2265(3) 0.4530(2) 0.0047(4) 0.042(3) Uani 1 1 d . . . . .
H67 H 0.2134 0.4656 -0.0218 0.051 Uiso 1 1 calc R U . . .
C68 C 0.2345(3) 0.4609(2) 0.0516(4) 0.038(3) Uani 1 1 d . . . . .
C69 C 0.2526(3) 0.4419(3) 0.0905(4) 0.049(3) Uani 1 1 d . . . . .
H69 H 0.2565 0.4469 0.1218 0.059 Uiso 1 1 calc R U . . .
C70 C 0.2312(3) 0.4178(2) -0.0522(4) 0.047(3) Uani 1 1 d . . . . .
C71 C 0.2190(3) 0.3899(2) -0.0671(4) 0.041(3) Uani 1 1 d . . . . .
H71 H 0.2134 0.3776 -0.0473 0.049 Uiso 1 1 calc R U . . .
C72 C 0.2154(3) 0.3810(2) -0.1108(4) 0.040(3) Uani 1 1 d . . . . .
H72 H 0.2077 0.3623 -0.1210 0.048 Uiso 1 1 calc R U . . .
C73 C 0.2229(4) 0.3989(2) -0.1401(4) 0.047(3) Uani 1 1 d . . . . .
C74 C 0.2353(4) 0.4255(2) -0.1247(4) 0.048(3) Uani 1 1 d . . . . .
H74 H 0.2411 0.4377 -0.1444 0.058 Uiso 1 1 calc R U . . .
C75 C 0.2394(4) 0.4348(2) -0.0804(4) 0.049(3) Uani 1 1 d . . . . .
H75 H 0.2480 0.4534 -0.0701 0.059 Uiso 1 1 calc R U . . .
C76 C 0.2187(4) 0.3897(3) -0.1871(4) 0.050(3) Uani 1 1 d . . . . .
C77 C 0.2258(4) 0.4890(2) 0.0609(4) 0.051(3) Uani 1 1 d . . . . .
C78 C 0.2048(3) 0.5330(3) 0.0504(4) 0.047(3) Uani 1 1 d . . . . .
C79 C 0.1920(4) 0.5592(2) 0.0350(5) 0.055(4) Uani 1 1 d . . . . .
H79 H 0.1844 0.5648 0.0026 0.066 Uiso 1 1 calc R U . . .
C80 C 0.1903(4) 0.5775(2) 0.0682(4) 0.058(4) Uani 1 1 d . . . . .
H80 H 0.1805 0.5958 0.0580 0.069 Uiso 1 1 calc R U . . .
C81 C 0.2028(4) 0.5697(2) 0.1165(4) 0.047(3) Uani 1 1 d . U . . .
C82 C 0.2178(4) 0.5419(2) 0.1332(4) 0.051(3) Uani 1 1 d . . . . .
H82 H 0.2262 0.5362 0.1658 0.062 Uiso 1 1 calc R U . . .
C83 C 0.2193(3) 0.5239(2) 0.0993(4) 0.036(3) Uani 1 1 d . . . . .
C84 C 0.2008(4) 0.5891(2) 0.1518(5) 0.055(4) Uani 1 1 d . . . . .
C85 C 0.4200(4) 0.3092(4) 0.4164(5) 0.066(4) Uani 1 1 d . . . . .
C86 C 0.4116(5) 0.3111(3) 0.4598(5) 0.073(4) Uani 1 1 d . . . . .
C87 C 0.4069(5) 0.2866(3) 0.4778(5) 0.068(4) Uani 1 1 d . . . . .
H87 H 0.4107 0.2692 0.4661 0.082 Uiso 1 1 calc R U . . .
C88 C 0.3958(5) 0.2883(3) 0.5161(5) 0.069(4) Uani 1 1 d . . . . .
C89B C 0.3924(5) 0.3138(4) 0.5324(6) 0.068(8) Uiso 0.83(5) 1 d . . . A 2
C90B C 0.3888(14) 0.3368(5) 0.5042(15) 0.024(12) Uiso 0.43(8) 1 d . . P A 2
C91 C 0.4102(5) 0.3364(3) 0.4781(6) 0.082(5) Uani 1 1 d . . . . .
H91A H 0.4226 0.3525 0.4736 0.098 Uiso 0.43(8) 1 calc R U P A 2
H91 H 0.4115 0.3528 0.4617 0.098 Uiso 0.57(8) 1 calc R U P A 1
C92 C 0.3770(4) 0.2802(3) 0.5706(5) 0.061(4) Uani 1 1 d . U . . .
C93 C 0.3607(4) 0.2660(3) 0.5980(5) 0.064(4) Uani 1 1 d . U . . .
C94 C 0.3602(5) 0.2369(3) 0.5996(6) 0.070(4) Uani 1 1 d . . . . .
H94 H 0.3709 0.2260 0.5832 0.084 Uiso 1 1 calc R U . . .
C95 C 0.3436(5) 0.2245(3) 0.6259(5) 0.067(4) Uani 1 1 d . . . . .
C96 C 0.3296(5) 0.2407(2) 0.6504(6) 0.072(4) Uani 1 1 d . . . . .
H96 H 0.3179 0.2316 0.6676 0.086 Uiso 1 1 calc R U . . .
C97 C 0.3313(5) 0.2694(3) 0.6514(5) 0.068(4) Uani 1 1 d . . . . .
C98 C 0.3490(5) 0.2810(2) 0.6248(5) 0.070(4) Uani 1 1 d . . . . .
H98 H 0.3527 0.3007 0.6260 0.084 Uiso 1 1 calc R U . . .
C99 C 0.3388(4) 0.1934(3) 0.6240(5) 0.058(4) Uani 1 1 d . . . . .
C100 C 0.3328(5) 0.1786(3) 0.5858(8) 0.095(6) Uani 1 1 d . . . . .
H100 H 0.3345 0.1876 0.5598 0.113 Uiso 1 1 calc R U . . .
C101 C 0.3239(5) 0.1499(3) 0.5814(6) 0.077(5) Uani 1 1 d . . . . .
H101 H 0.3181 0.1403 0.5522 0.092 Uiso 1 1 calc R U . . .
C102 C 0.3237(4) 0.1357(2) 0.6194(5) 0.053(3) Uani 1 1 d . . . . .
C103 C 0.3337(5) 0.1495(3) 0.6613(6) 0.083(5) Uani 1 1 d . . . . .
H103 H 0.3350 0.1393 0.6880 0.100 Uiso 1 1 calc R U . . .
C104 C 0.3426(5) 0.1792(3) 0.6675(5) 0.080(5) Uani 1 1 d . . . . .
H104 H 0.3503 0.1886 0.6974 0.096 Uiso 1 1 calc R U . . .
C105 C 0.3105(4) 0.1058(3) 0.6149(6) 0.062(4) Uani 1 1 d . . . . .
C106 C 0.3139(5) 0.2874(3) 0.6742(6) 0.071(5) Uani 1 1 d . . . . .
C107 C 0.2802(4) 0.2791(3) 0.6765(6) 0.076(5) Uani 1 1 d . . . . .
H107 H 0.2703 0.2608 0.6661 0.091 Uiso 1 1 calc R U . . .
C108 C 0.2598(6) 0.2963(3) 0.6932(6) 0.079(5) Uani 1 1 d . . . . .
H108 H 0.2363 0.2901 0.6936 0.094 Uiso 1 1 calc R U . . .
C109 C 0.2749(5) 0.3227(3) 0.7091(5) 0.063(4) Uani 1 1 d D . . . .
C110 C 0.3126(6) 0.3312(3) 0.7121(6) 0.083(5) Uani 1 1 d . . . . .
H110 H 0.3243 0.3486 0.7264 0.099 Uiso 1 1 calc R U . . .
C111 C 0.3309(5) 0.3140(3) 0.6943(6) 0.082(5) Uani 1 1 d . . . . .
H111 H 0.3551 0.3196 0.6953 0.099 Uiso 1 1 calc R U . . .
C112 C 0.2506(5) 0.3438(3) 0.7211(4) 0.066(4) Uani 1 1 d D U . . .
N4A N 0.3917(12) 0.3074(4) 0.5783(12) 0.038(9) Uiso 0.48(6) 1 d . . P A 1
C90A C 0.4067(13) 0.3393(5) 0.5236(14) 0.044(9) Uiso 0.57(8) 1 d . . P A 1
N3A N 0.3914(9) 0.2672(3) 0.5424(7) 0.043(6) Uiso 0.73(6) 1 d . . P A 1


_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 2.229(7) . ?
In1 O2 2.289(9) . ?
In1 O7 2.145(8) . ?
In1 O13 2.510(7) . ?
In1 O14 2.176(7) . ?
In1 O19 2.235(8) . ?
In1 O20 2.279(8) . ?
In1 C1 2.580(12) . ?
In1 C29 2.617(11) . ?
In1 C57 2.605(12) . ?
In2 O5 2.583(9) . ?
In2 O6 2.159(8) . ?
In2 O9 2.221(8) 6 ?
In2 O10 2.416(9) 6 ?
In2 O15 2.264(8) 3_445 ?
In2 O16 2.266(7) 3_445 ?
In2 O17 2.286(8) 8_455 ?
In2 O18 2.177(9) 8_455 ?
In2 C28 2.615(12) . ?
In2 C48 2.644(13) 8_455 ?
In2 C56 2.592(12) 3_445 ?
In2 C105 2.604(13) 6 ?
In3 O3 2.284(8) 8_456 ?
In3 O4 2.267(8) 8_456 ?
In3 O11 2.231(8) . ?
In3 O12 2.380(10) . ?
In3 O21 2.245(8) 1_556 ?
In3 O22 2.390(8) 1_556 ?
In3 O23 2.340(8) 6_566 ?
In3 O24 2.219(8) 6_566 ?
In3 C21 2.626(14) 8_456 ?
In3 C76 2.669(12) 1_556 ?
In3 C84 2.613(13) 6_566 ?
In3 C112 2.567(15) . ?
O1 C1 1.294(13) . ?
O2 C1 1.313(14) . ?
O3 In3 2.284(8) 8 ?
O3 C21 1.232(15) . ?
O4 In3 2.267(8) 8 ?
O4 C21 1.324(15) . ?
O5 C28 1.162(13) . ?
O6 C28 1.258(13) . ?
O7 C85 1.300(16) . ?
O8 C85 1.222(18) . ?
O9 In2 2.221(8) 6_556 ?
O9 C105 1.210(16) . ?
O10 In2 2.416(9) 6_556 ?
O10 C105 1.245(16) . ?
O11 C112 1.186(15) . ?
O12 C112 1.244(15) . ?
O13 C29 1.157(12) . ?
O14 C29 1.273(12) . ?
O15 In2 2.264(8) 3 ?
O15 C56 1.321(16) . ?
O16 In2 2.266(7) 3 ?
O16 C56 1.227(16) . ?
O17 In2 2.286(8) 8_556 ?
O17 C48 1.295(14) . ?
O18 In2 2.177(9) 8_556 ?
O18 C48 1.366(16) . ?
O19 C57 1.269(14) . ?
O20 C57 1.284(14) . ?
O21 In3 2.245(8) 1_554 ?
O21 C76 1.246(15) . ?
O22 In3 2.390(8) 1_554 ?
O22 C76 1.298(15) . ?
O23 In3 2.340(8) 6_565 ?
O23 C84 1.244(14) . ?
O24 In3 2.219(8) 6_565 ?
O24 C84 1.395(16) . ?
N1 C5 1.405(14) . ?
N1 C8 1.354(14) . ?
N2 H2 0.8800 . ?
N2 C6 1.376(14) . ?
N2 C8 1.320(14) . ?
N3B C88 1.49(4) . ?
N3B C92 1.38(3) . ?
N4B C89B 1.42(2) . ?
N4B C92 1.39(2) . ?
N5 H5 0.8800 . ?
N5 C49 1.362(15) . ?
N5 C50 1.378(14) . ?
N6 C49 1.363(16) . ?
N6 C55 1.434(14) . ?
N7 H7 0.8800 . ?
N7 C77 1.355(14) . ?
N7 C83 1.370(13) . ?
N8 C77 1.384(15) . ?
N8 C78 1.381(15) . ?
C1 C2 1.492(16) . ?
C2 C3 1.439(17) . ?
C2 C7 1.401(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.428(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(16) . ?
C5 C6 1.407(16) . ?
C6 C7 1.374(16) . ?
C7 H7A 0.9500 . ?
C8 C9 1.503(16) . ?
C9 C10 1.422(15) . ?
C9 C14 1.378(15) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(16) . ?
C11 C12 1.356(16) . ?
C11 C22 1.489(15) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(16) . ?
C13 C14 1.403(16) . ?
C13 C15 1.435(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(16) . ?
C15 C20 1.402(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.298(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.449(16) . ?
C18 C19 1.353(15) . ?
C18 C21 1.468(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(16) . ?
C20 H20 0.9500 . ?
C21 In3 2.626(14) 8 ?
C22 C23 1.428(15) . ?
C22 C27 1.351(15) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(16) . ?
C25 C26 1.304(15) . ?
C25 C28 1.587(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.404(15) . ?
C27 H27 0.9500 . ?
C29 C30 1.551(15) . ?
C30 C31 1.407(15) . ?
C30 C35 1.370(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.344(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.350(16) . ?
C33 C34 1.407(16) . ?
C33 C36 1.493(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.366(15) . ?
C36 C41 1.419(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.419(16) . ?
C38 C39 1.393(16) . ?
C38 C49 1.477(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.419(15) . ?
C40 C41 1.387(15) . ?
C40 C42 1.461(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(16) . ?
C42 C47 1.398(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.397(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.440(16) . ?
C45 C46 1.335(17) . ?
C45 C48 1.449(17) . ?
C46 H46 0.9500 . ?
C46 C47 1.378(17) . ?
C47 H47 0.9500 . ?
C48 In2 2.644(13) 8_556 ?
C50 C51 1.399(15) . ?
C50 C55 1.355(16) . ?
C51 H51 0.9500 . ?
C51 C52 1.389(15) . ?
C52 C53 1.390(16) . ?
C52 C56 1.528(17) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(15) . ?
C56 In2 2.592(12) 3 ?
C57 C58 1.467(16) . ?
C58 C59 1.429(17) . ?
C58 C63 1.424(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.340(17) . ?
C60 H60 0.9500 . ?
C60 C61 1.432(17) . ?
C61 C62 1.430(16) . ?
C61 C64 1.480(16) . ?
C62 H62 0.9500 . ?
C62 C63 1.413(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.419(16) . ?
C64 C69 1.360(16) . ?
C65 H65 0.9500 . ?
C65 C66 1.395(16) . ?
C66 C67 1.394(16) . ?
C66 C70 1.492(16) . ?
C67 H67 0.9500 . ?
C67 C68 1.400(15) . ?
C68 C69 1.410(16) . ?
C68 C77 1.448(16) . ?
C69 H69 0.9500 . ?
C70 C71 1.421(15) . ?
C70 C75 1.344(16) . ?
C71 H71 0.9500 . ?
C71 C72 1.375(15) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(16) . ?
C73 C74 1.361(15) . ?
C73 C76 1.470(16) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(15) . ?
C75 H75 0.9500 . ?
C76 In3 2.668(12) 1_554 ?
C78 C79 1.349(16) . ?
C78 C83 1.420(16) . ?
C79 H79 0.9500 . ?
C79 C80 1.386(17) . ?
C80 H80 0.9500 . ?
C80 C81 1.400(16) . ?
C81 C82 1.444(16) . ?
C81 C84 1.475(17) . ?
C82 H82 0.9500 . ?
C82 C83 1.391(15) . ?
C84 In3 2.613(13) 6_565 ?
C85 C86 1.540(19) . ?
C86 C87 1.353(19) . ?
C86 C91 1.35(2) . ?
C87 H87 0.9500 . ?
C87 C88 1.451(17) . ?
C88 C89B 1.35(2) . ?
C88 N3A 1.366(18) . ?
C89B C90B 1.38(3) . ?
C90B C91 1.40(3) . ?
C91 H91A 0.9500 . ?
C91 H91 0.9500 . ?
C91 C90A 1.50(3) . ?
C92 C93 1.446(18) . ?
C92 N4A 1.39(2) . ?
C92 N3A 1.391(19) . ?
C93 C94 1.397(18) . ?
C93 C98 1.334(18) . ?
C94 H94 0.9500 . ?
C94 C95 1.389(17) . ?
C95 C96 1.366(17) . ?
C95 C99 1.500(18) . ?
C96 H96 0.9500 . ?
C96 C97 1.378(17) . ?
C97 C98 1.411(18) . ?
C97 C106 1.469(17) . ?
C98 H98 0.9500 . ?
C99 C100 1.31(2) . ?
C99 C104 1.467(19) . ?
C100 H100 0.9500 . ?
C100 C101 1.408(19) . ?
C101 H101 0.9500 . ?
C101 C102 1.372(18) . ?
C102 C103 1.35(2) . ?
C102 C105 1.504(18) . ?
C103 H103 0.9500 . ?
C103 C104 1.457(19) . ?
C104 H104 0.9500 . ?
C105 In2 2.604(13) 6_556 ?
C106 C107 1.375(18) . ?
C106 C111 1.43(2) . ?
C107 H107 0.9500 . ?
C107 C108 1.40(2) . ?
C108 H108 0.9500 . ?
C108 C109 1.379(18) . ?
C109 C110 1.45(2) . ?
C109 C112 1.538(14) . ?
C110 H110 0.9500 . ?
C110 C111 1.360(19) . ?
C111 H111 0.9500 . ?

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 O2 60.5(3) . . ?
O1 In1 O13 131.0(2) . . ?
O1 In1 O19 87.2(3) . . ?
O1 In1 O20 130.8(3) . . ?
O1 In1 C1 30.1(3) . . ?
O1 In1 C29 106.0(3) . . ?
O1 In1 C57 110.8(3) . . ?
O2 In1 O13 161.1(3) . . ?
O2 In1 C1 30.5(3) . . ?
O2 In1 C29 163.5(3) . . ?
O2 In1 C57 88.9(3) . . ?
O7 In1 O1 129.5(3) . . ?
O7 In1 O2 100.6(3) . . ?
O7 In1 O13 82.5(3) . . ?
O7 In1 O14 104.3(3) . . ?
O7 In1 O19 142.6(3) . . ?
O7 In1 O20 87.3(3) . . ?
O7 In1 C1 120.4(4) . . ?
O7 In1 C29 95.5(4) . . ?
O7 In1 C57 115.2(4) . . ?
O13 In1 C1 156.4(3) . . ?
O13 In1 C29 26.0(3) . . ?
O13 In1 C57 73.1(3) . . ?
O14 In1 O1 79.4(3) . . ?
O14 In1 O2 139.9(3) . . ?
O14 In1 O13 54.7(2) . . ?
O14 In1 O19 87.4(3) . . ?
O14 In1 O20 127.3(3) . . ?
O14 In1 C1 109.5(3) . . ?
O14 In1 C29 29.0(3) . . ?
O14 In1 C57 107.8(3) . . ?
O19 In1 O2 91.6(3) . . ?
O19 In1 O13 75.6(2) . . ?
O19 In1 O20 58.6(3) . . ?
O19 In1 C1 87.0(3) . . ?
O19 In1 C29 77.6(3) . . ?
O19 In1 C57 29.1(3) . . ?
O20 In1 O2 84.4(3) . . ?
O20 In1 O13 77.1(3) . . ?
O20 In1 C1 107.6(4) . . ?
O20 In1 C29 100.0(3) . . ?
O20 In1 C57 29.5(3) . . ?
C1 In1 C29 134.8(4) . . ?
C1 In1 C57 99.2(3) . . ?
C57 In1 C29 87.5(4) . . ?
O5 In2 C28 25.8(3) . . ?
O5 In2 C48 72.1(3) . 8_455 ?
O5 In2 C56 156.7(4) . 3_445 ?
O5 In2 C105 105.3(4) . 6 ?
O6 In2 O5 53.4(3) . . ?
O6 In2 O9 112.4(3) . 6 ?
O6 In2 O10 87.5(3) . 6 ?
O6 In2 O15 81.6(3) . 3_445 ?
O6 In2 O16 140.2(3) . 3_445 ?
O6 In2 O17 124.7(3) . 8_455 ?
O6 In2 O18 84.6(3) . 8_455 ?
O6 In2 C28 28.6(3) . . ?
O6 In2 C48 105.9(3) . 8_455 ?
O6 In2 C56 112.2(4) . 3_445 ?
O6 In2 C105 104.2(4) . 6 ?
O9 In2 O5 89.1(3) 6 . ?
O9 In2 O10 55.6(3) 6 6 ?
O9 In2 O15 131.1(3) 6 3_445 ?
O9 In2 O16 92.8(3) 6 3_445 ?
O9 In2 O17 83.8(3) 6 8_455 ?
O9 In2 C28 105.9(3) 6 . ?
O9 In2 C48 112.6(4) 6 8_455 ?
O9 In2 C56 114.3(4) 6 3_445 ?
O9 In2 C105 27.6(4) 6 6 ?
O10 In2 O5 113.4(3) 6 . ?
O10 In2 C28 106.8(4) 6 . ?
O10 In2 C48 165.5(4) 6 8_455 ?
O10 In2 C56 81.2(4) 6 3_445 ?
O10 In2 C105 28.4(4) 6 6 ?
O15 In2 O5 130.5(3) 3_445 . ?
O15 In2 O10 79.9(3) 3_445 6 ?
O15 In2 O16 58.8(3) 3_445 3_445 ?
O15 In2 O17 127.8(3) 3_445 8_455 ?
O15 In2 C28 105.5(3) 3_445 . ?
O15 In2 C48 107.1(4) 3_445 8_455 ?
O15 In2 C56 30.6(4) 3_445 3_445 ?
O15 In2 C105 104.9(4) 3_445 6 ?
O16 In2 O5 162.2(3) 3_445 . ?
O16 In2 O10 81.9(3) 3_445 6 ?
O16 In2 O17 86.9(3) 3_445 8_455 ?
O16 In2 C28 161.2(3) 3_445 . ?
O16 In2 C48 90.9(3) 3_445 8_455 ?
O16 In2 C56 28.3(4) 3_445 3_445 ?
O16 In2 C105 83.7(4) 3_445 6 ?
O17 In2 O5 75.7(3) 8_455 . ?
O17 In2 O10 136.9(3) 8_455 6 ?
O17 In2 C28 97.0(3) 8_455 . ?
O17 In2 C48 29.3(3) 8_455 8_455 ?
O17 In2 C56 106.7(4) 8_455 3_445 ?
O17 In2 C105 109.2(4) 8_455 6 ?
O18 In2 O5 75.0(3) 8_455 . ?
O18 In2 O9 143.2(3) 8_455 6 ?
O18 In2 O10 161.1(3) 8_455 6 ?
O18 In2 O15 82.0(3) 8_455 3_445 ?
O18 In2 O16 93.3(3) 8_455 3_445 ?
O18 In2 O17 60.3(3) 8_455 8_455 ?
O18 In2 C28 73.1(3) 8_455 . ?
O18 In2 C48 31.0(3) 8_455 8_455 ?
O18 In2 C56 86.0(3) 8_455 3_445 ?
O18 In2 C105 169.4(4) 8_455 6 ?
C28 In2 C48 83.9(4) . 8_455 ?
C56 In2 C28 134.9(4) 3_445 . ?
C56 In2 C48 98.4(4) 3_445 8_455 ?
C56 In2 C105 95.9(4) 3_445 6 ?
C105 In2 C28 111.9(4) 6 . ?
C105 In2 C48 138.6(5) 6 8_455 ?
O3 In3 O12 138.0(3) 8_456 . ?
O3 In3 O22 80.6(3) 8_456 1_556 ?
O3 In3 O23 84.8(3) 8_456 6_566 ?
O3 In3 C21 28.0(3) 8_456 8_456 ?
O3 In3 C76 103.8(3) 8_456 1_556 ?
O3 In3 C84 105.0(3) 8_456 6_566 ?
O3 In3 C112 109.5(4) 8_456 . ?
O4 In3 O3 58.2(3) 8_456 8_456 ?
O4 In3 O12 163.3(3) 8_456 . ?
O4 In3 O22 78.8(3) 8_456 1_556 ?
O4 In3 O23 94.8(3) 8_456 6_566 ?
O4 In3 C21 30.3(4) 8_456 8_456 ?
O4 In3 C76 77.0(3) 8_456 1_556 ?
O4 In3 C84 88.6(3) 8_456 6_566 ?
O4 In3 C112 167.7(4) 8_456 . ?
O11 In3 O3 82.6(4) . 8_456 ?
O11 In3 O4 140.4(4) . 8_456 ?
O11 In3 O12 56.3(3) . . ?
O11 In3 O21 121.5(4) . 1_556 ?
O11 In3 O22 90.0(3) . 1_556 ?
O11 In3 O23 86.7(3) . 6_566 ?
O11 In3 C21 110.3(4) . 8_456 ?
O11 In3 C76 110.0(4) . 1_556 ?
O11 In3 C84 108.7(4) . 6_566 ?
O11 In3 C112 27.5(3) . . ?
O12 In3 O22 105.5(3) . 1_556 ?
O12 In3 C21 165.8(4) . 8_456 ?
O12 In3 C76 98.8(3) . 1_556 ?
O12 In3 C84 82.8(3) . 6_566 ?
O12 In3 C112 28.8(4) . . ?
O21 In3 O3 127.8(3) 1_556 8_456 ?
O21 In3 O4 83.4(3) 1_556 8_456 ?
O21 In3 O12 85.7(3) 1_556 . ?
O21 In3 O22 56.5(3) 1_556 1_556 ?
O21 In3 O23 136.4(3) 1_556 6_566 ?
O21 In3 C21 107.0(4) 1_556 8_456 ?
O21 In3 C76 27.7(3) 1_556 1_556 ?
O21 In3 C84 108.2(4) 1_556 6_566 ?
O21 In3 C112 106.2(4) 1_556 . ?
O22 In3 C21 77.5(3) 1_556 8_456 ?
O22 In3 C76 29.1(3) 1_556 1_556 ?
O22 In3 C84 160.9(3) 1_556 6_566 ?
O22 In3 C112 99.9(3) 1_556 . ?
O23 In3 O12 84.4(3) 6_566 . ?
O23 In3 O22 165.3(3) 6_566 1_556 ?
O23 In3 C21 90.2(3) 6_566 8_456 ?
O23 In3 C76 161.9(4) 6_566 1_556 ?
O23 In3 C84 28.4(3) 6_566 6_566 ?
O23 In3 C112 83.5(3) 6_566 . ?
O24 In3 O3 128.1(3) 6_566 8_456 ?
O24 In3 O4 85.7(3) 6_566 8_456 ?
O24 In3 O11 127.6(3) 6_566 . ?
O24 In3 O12 79.4(3) 6_566 . ?
O24 In3 O21 75.9(3) 6_566 1_556 ?
O24 In3 O22 131.1(3) 6_566 1_556 ?
O24 In3 O23 60.6(3) 6_566 6_566 ?
O24 In3 C21 109.4(3) 6_566 8_456 ?
O24 In3 C76 102.3(4) 6_566 1_556 ?
O24 In3 C84 32.3(3) 6_566 6_566 ?
O24 In3 C112 103.8(4) 6_566 . ?
C21 In3 C76 90.4(4) 8_456 1_556 ?
C84 In3 C21 98.7(4) 6_566 8_456 ?
C84 In3 C76 133.9(4) 6_566 1_556 ?
C112 In3 C21 137.4(4) . 8_456 ?
C112 In3 C76 107.8(4) . 1_556 ?
C112 In3 C84 95.4(4) . 6_566 ?
C1 O1 In1 90.1(7) . . ?
C1 O2 In1 87.1(7) . . ?
C21 O3 In3 91.7(7) . 8 ?
C21 O4 In3 90.1(8) . 8 ?
C28 O5 In2 78.6(8) . . ?
C28 O6 In2 96.3(8) . . ?
C85 O7 In1 101.5(9) . . ?
C105 O9 In2 94.1(8) . 6_556 ?
C105 O10 In2 84.2(8) . 6_556 ?
C112 O11 In3 92.2(8) . . ?
C112 O12 In3 84.0(9) . . ?
C29 O13 In1 82.2(7) . . ?
C29 O14 In1 95.1(6) . . ?
C56 O15 In2 88.5(7) . 3 ?
C56 O16 In2 90.8(7) . 3 ?
C48 O17 In2 90.8(8) . 8_556 ?
C48 O18 In2 93.7(6) . 8_556 ?
C57 O19 In1 91.8(7) . . ?
C57 O20 In1 89.4(7) . . ?
C76 O21 In3 95.4(7) . 1_554 ?
C76 O22 In3 87.4(7) . 1_554 ?
C84 O23 In3 88.0(8) . 6_565 ?
C84 O24 In3 89.6(6) . 6_565 ?
C8 N1 C5 105.3(9) . . ?
C6 N2 H2 126.9 . . ?
C8 N2 H2 126.9 . . ?
C8 N2 C6 106.2(9) . . ?
C92 N3B C88 99(2) . . ?
C92 N4B C89B 106.1(15) . . ?
C49 N5 H5 128.4 . . ?
C49 N5 C50 103.3(9) . . ?
C50 N5 H5 128.4 . . ?
C49 N6 C55 105.2(9) . . ?
C77 N7 H7 128.1 . . ?
C77 N7 C83 103.8(9) . . ?
C83 N7 H7 128.1 . . ?
C78 N8 C77 107.0(9) . . ?
O1 C1 In1 59.8(6) . . ?
O1 C1 O2 121.7(11) . . ?
O1 C1 C2 119.5(10) . . ?
O2 C1 In1 62.4(6) . . ?
O2 C1 C2 118.8(11) . . ?
C2 C1 In1 173.9(8) . . ?
C3 C2 C1 121.1(10) . . ?
C7 C2 C1 117.5(10) . . ?
C7 C2 C3 121.4(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(10) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 122.8 . . ?
C5 C4 C3 114.4(11) . . ?
C5 C4 H4 122.8 . . ?
N1 C5 C6 106.2(9) . . ?
C4 C5 N1 129.5(10) . . ?
C4 C5 C6 124.2(11) . . ?
N2 C6 C5 108.6(9) . . ?
C7 C6 N2 129.5(11) . . ?
C7 C6 C5 121.8(11) . . ?
C2 C7 H7A 121.6 . . ?
C6 C7 C2 116.8(11) . . ?
C6 C7 H7A 121.6 . . ?
N1 C8 C9 124.1(10) . . ?
N2 C8 N1 113.7(10) . . ?
N2 C8 C9 122.0(10) . . ?
C10 C9 C8 119.0(10) . . ?
C14 C9 C8 120.0(10) . . ?
C14 C9 C10 121.0(10) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.6(10) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 C22 117.6(10) . . ?
C12 C11 C10 119.3(10) . . ?
C12 C11 C22 123.1(10) . . ?
C11 C12 H12 117.4 . . ?
C11 C12 C13 125.2(11) . . ?
C13 C12 H12 117.4 . . ?
C12 C13 C14 115.0(10) . . ?
C12 C13 C15 121.7(10) . . ?
C14 C13 C15 123.1(10) . . ?
C9 C14 C13 121.8(10) . . ?
C9 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C13 122.2(10) . . ?
C16 C15 C20 116.2(11) . . ?
C20 C15 C13 121.6(11) . . ?
C15 C16 H16 117.8 . . ?
C17 C16 C15 124.5(11) . . ?
C17 C16 H16 117.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(10) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C21 120.8(10) . . ?
C19 C18 C17 118.2(10) . . ?
C19 C18 C21 121.0(11) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.7(11) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 120.5(11) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
O3 C21 In3 60.4(7) . 8 ?
O3 C21 O4 120.0(12) . . ?
O3 C21 C18 120.9(11) . . ?
O4 C21 In3 59.7(6) . 8 ?
O4 C21 C18 118.5(12) . . ?
C18 C21 In3 169.7(8) . 8 ?
C23 C22 C11 115.6(10) . . ?
C27 C22 C11 125.2(10) . . ?
C27 C22 C23 119.1(10) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(10) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(11) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 C28 118.5(10) . . ?
C26 C25 C24 121.1(10) . . ?
C26 C25 C28 120.1(9) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(9) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 119.9(10) . . ?
C22 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
O5 C28 In2 75.6(8) . . ?
O5 C28 O6 126.8(12) . . ?
O5 C28 C25 118.4(10) . . ?
O6 C28 In2 55.2(6) . . ?
O6 C28 C25 113.0(11) . . ?
C25 C28 In2 165.1(8) . . ?
O13 C29 In1 71.8(6) . . ?
O13 C29 O14 126.8(10) . . ?
O13 C29 C30 119.8(10) . . ?
O14 C29 In1 55.9(5) . . ?
O14 C29 C30 113.3(9) . . ?
C30 C29 In1 166.6(7) . . ?
C31 C30 C29 122.1(9) . . ?
C35 C30 C29 120.3(10) . . ?
C35 C30 C31 117.0(9) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(10) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 118.5 . . ?
C31 C32 C33 123.0(11) . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 118.4(10) . . ?
C32 C33 C36 123.3(11) . . ?
C34 C33 C36 118.0(10) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 C33 118.6(10) . . ?
C35 C34 H34 120.7 . . ?
C30 C35 C34 122.5(10) . . ?
C30 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C37 C36 C33 122.1(11) . . ?
C37 C36 C41 119.7(11) . . ?
C41 C36 C33 118.1(10) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(11) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 C49 119.8(11) . . ?
C39 C38 C37 120.6(10) . . ?
C39 C38 C49 119.6(11) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(11) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C42 121.4(10) . . ?
C41 C40 C39 118.4(10) . . ?
C41 C40 C42 119.9(10) . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.5(10) . . ?
C40 C41 H41 119.2 . . ?
C43 C42 C40 121.9(10) . . ?
C43 C42 C47 118.3(11) . . ?
C47 C42 C40 119.7(10) . . ?
C42 C43 H43 119.6 . . ?
C42 C43 C44 120.9(11) . . ?
C44 C43 H43 119.6 . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.6(11) . . ?
C45 C44 H44 120.7 . . ?
C44 C45 C48 118.5(11) . . ?
C46 C45 C44 119.4(11) . . ?
C46 C45 C48 122.1(12) . . ?
C45 C46 H46 119.0 . . ?
C45 C46 C47 122.0(13) . . ?
C47 C46 H46 119.0 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.8(12) . . ?
C46 C47 H47 119.6 . . ?
O17 C48 In2 59.8(6) . 8_556 ?
O17 C48 O18 115.0(11) . . ?
O17 C48 C45 123.3(13) . . ?
O18 C48 In2 55.2(6) . 8_556 ?
O18 C48 C45 121.6(11) . . ?
C45 C48 In2 173.7(9) . 8_556 ?
N5 C49 N6 113.2(11) . . ?
N5 C49 C38 123.5(12) . . ?
N6 C49 C38 123.2(11) . . ?
N5 C50 C51 126.7(10) . . ?
C55 C50 N5 113.0(10) . . ?
C55 C50 C51 120.0(11) . . ?
C50 C51 H51 122.0 . . ?
C52 C51 C50 116.0(10) . . ?
C52 C51 H51 122.0 . . ?
C51 C52 C53 122.5(11) . . ?
C51 C52 C56 121.0(11) . . ?
C53 C52 C56 116.4(11) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.3(11) . . ?
C54 C53 H53 119.8 . . ?
C53 C54 H54 121.5 . . ?
C53 C54 C55 117.0(10) . . ?
C55 C54 H54 121.5 . . ?
C50 C55 N6 105.2(9) . . ?
C50 C55 C54 124.0(10) . . ?
C54 C55 N6 130.6(10) . . ?
O15 C56 In2 60.9(5) . 3 ?
O15 C56 C52 114.0(12) . . ?
O16 C56 In2 61.0(6) . 3 ?
O16 C56 O15 121.6(10) . . ?
O16 C56 C52 124.3(13) . . ?
C52 C56 In2 174.4(11) . 3 ?
O19 C57 In1 59.1(6) . . ?
O19 C57 O20 120.0(11) . . ?
O19 C57 C58 120.7(11) . . ?
O20 C57 In1 61.0(6) . . ?
O20 C57 C58 119.2(11) . . ?
C58 C57 In1 174.1(8) . . ?
C59 C58 C57 119.9(11) . . ?
C63 C58 C57 120.8(11) . . ?
C63 C58 C59 119.1(11) . . ?
C58 C59 H59 119.2 . . ?
C60 C59 C58 121.7(12) . . ?
C60 C59 H59 119.2 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.4(11) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 C64 120.7(10) . . ?
C62 C61 C60 119.9(10) . . ?
C62 C61 C64 119.4(10) . . ?
C61 C62 H62 120.5 . . ?
C63 C62 C61 118.9(10) . . ?
C63 C62 H62 120.5 . . ?
C58 C63 H63 120.0 . . ?
C62 C63 C58 120.0(10) . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C61 118.8(10) . . ?
C69 C64 C61 122.1(11) . . ?
C69 C64 C65 119.2(11) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.1(10) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 C70 119.5(10) . . ?
C67 C66 C65 119.0(10) . . ?
C67 C66 C70 121.5(10) . . ?
C66 C67 H67 120.0 . . ?
C66 C67 C68 120.0(10) . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C69 120.0(10) . . ?
C67 C68 C77 120.5(10) . . ?
C69 C68 C77 119.4(10) . . ?
C64 C69 C68 120.6(10) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C71 C70 C66 118.1(11) . . ?
C75 C70 C66 121.8(10) . . ?
C75 C70 C71 119.9(11) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 C70 118.6(10) . . ?
C72 C71 H71 120.7 . . ?
C71 C72 H72 119.6 . . ?
C71 C72 C73 120.9(11) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 C76 121.2(11) . . ?
C74 C73 C72 119.5(10) . . ?
C74 C73 C76 119.3(11) . . ?
C73 C74 H74 119.8 . . ?
C73 C74 C75 120.5(10) . . ?
C75 C74 H74 119.8 . . ?
C70 C75 C74 120.6(10) . . ?
C70 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
O21 C76 In3 56.9(6) . 1_554 ?
O21 C76 O22 119.5(10) . . ?
O21 C76 C73 121.1(12) . . ?
O22 C76 In3 63.5(6) . 1_554 ?
O22 C76 C73 119.3(12) . . ?
C73 C76 In3 169.5(9) . 1_554 ?
N7 C77 N8 112.7(9) . . ?
N7 C77 C68 121.4(10) . . ?
N8 C77 C68 125.8(10) . . ?
N8 C78 C83 104.6(10) . . ?
C79 C78 N8 131.6(11) . . ?
C79 C78 C83 123.8(11) . . ?
C78 C79 H79 121.3 . . ?
C78 C79 C80 117.3(11) . . ?
C80 C79 H79 121.3 . . ?
C79 C80 H80 119.1 . . ?
C79 C80 C81 121.8(11) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 C82 120.4(10) . . ?
C80 C81 C84 121.9(11) . . ?
C82 C81 C84 117.7(10) . . ?
C81 C82 H82 121.7 . . ?
C83 C82 C81 116.7(10) . . ?
C83 C82 H82 121.7 . . ?
N7 C83 C78 111.9(9) . . ?
N7 C83 C82 128.2(10) . . ?
C82 C83 C78 119.7(10) . . ?
O23 C84 In3 63.5(7) . 6_565 ?
O23 C84 O24 121.3(12) . . ?
O23 C84 C81 121.8(13) . . ?
O24 C84 In3 58.1(6) . 6_565 ?
O24 C84 C81 116.5(10) . . ?
C81 C84 In3 174.6(10) . 6_565 ?
O7 C85 C86 110.8(14) . . ?
O8 C85 O7 122.0(12) . . ?
O8 C85 C86 127.2(13) . . ?
C87 C86 C85 116.2(13) . . ?
C91 C86 C85 119.6(14) . . ?
C91 C86 C87 124.2(12) . . ?
C86 C87 H87 121.8 . . ?
C86 C87 C88 116.4(11) . . ?
C88 C87 H87 121.8 . . ?
C87 C88 N3B 129.0(16) . . ?
C89B C88 N3B 107.4(16) . . ?
C89B C88 C87 118.7(13) . . ?
N3A C88 C87 128.8(13) . . ?
C88 C89B N4B 104.2(14) . . ?
C88 C89B C90B 118.7(18) . . ?
C90B C89B N4B 127.9(19) . . ?
C89B C90B C91 117(2) . . ?
C86 C91 C90B 114.3(17) . . ?
C86 C91 H91A 122.8 . . ?
C86 C91 H91 119.2 . . ?
C86 C91 C90A 121.6(14) . . ?
C90B C91 H91A 122.8 . . ?
C90A C91 H91 119.2 . . ?
N3B C92 N4B 103.0(16) . . ?
N3B C92 C93 118.4(17) . . ?
N4B C92 C93 124.2(13) . . ?
N4A C92 C93 126.1(14) . . ?
N3A C92 C93 125.1(13) . . ?
N3A C92 N4A 106.4(13) . . ?
C94 C93 C92 120.6(12) . . ?
C98 C93 C92 119.2(13) . . ?
C98 C93 C94 120.1(13) . . ?
C93 C94 H94 121.1 . . ?
C95 C94 C93 117.8(13) . . ?
C95 C94 H94 121.1 . . ?
C94 C95 C99 118.9(11) . . ?
C96 C95 C94 120.2(12) . . ?
C96 C95 C99 120.8(11) . . ?
C95 C96 H96 118.3 . . ?
C95 C96 C97 123.4(12) . . ?
C97 C96 H96 118.3 . . ?
C96 C97 C98 114.4(11) . . ?
C96 C97 C106 124.8(11) . . ?
C98 C97 C106 120.6(11) . . ?
C93 C98 C97 123.8(12) . . ?
C93 C98 H98 118.1 . . ?
C97 C98 H98 118.1 . . ?
C100 C99 C95 122.7(13) . . ?
C100 C99 C104 119.3(13) . . ?
C104 C99 C95 118.0(11) . . ?
C99 C100 H100 118.4 . . ?
C99 C100 C101 123.1(16) . . ?
C101 C100 H100 118.4 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0(14) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 C105 122.0(12) . . ?
C103 C102 C101 119.0(12) . . ?
C103 C102 C105 118.9(12) . . ?
C102 C103 H103 118.4 . . ?
C102 C103 C104 123.1(13) . . ?
C104 C103 H103 118.4 . . ?
C99 C104 H104 122.6 . . ?
C103 C104 C99 114.8(12) . . ?
C103 C104 H104 122.6 . . ?
O9 C105 In2 58.3(7) . 6_556 ?
O9 C105 O10 124.3(12) . . ?
O9 C105 C102 116.5(13) . . ?
O10 C105 In2 67.4(7) . 6_556 ?
O10 C105 C102 119.2(13) . . ?
C102 C105 In2 167.8(11) . 6_556 ?
C107 C106 C97 120.3(13) . . ?
C107 C106 C111 118.1(12) . . ?
C111 C106 C97 121.6(12) . . ?
C106 C107 H107 118.4 . . ?
C106 C107 C108 123.1(14) . . ?
C108 C107 H107 118.4 . . ?
C107 C108 H108 121.1 . . ?
C109 C108 C107 117.9(14) . . ?
C109 C108 H108 121.1 . . ?
C108 C109 C110 120.6(11) . . ?
C108 C109 C112 119.8(14) . . ?
C110 C109 C112 119.5(12) . . ?
C109 C110 H110 120.4 . . ?
C111 C110 C109 119.2(13) . . ?
C111 C110 H110 120.4 . . ?
C106 C111 H111 119.7 . . ?
C110 C111 C106 120.5(14) . . ?
C110 C111 H111 119.7 . . ?
O11 C112 In3 60.3(7) . . ?
O11 C112 O12 127.3(14) . . ?
O11 C112 C109 116.4(12) . . ?
O12 C112 In3 67.2(8) . . ?
O12 C112 C109 116.0(12) . . ?
C109 C112 In3 167.4(9) . . ?
C88 N3A C92 104.5(13) . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT201_p2                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 11 Report
RESPONSE: Some atoms were treated isotropically due to the poor crystal quality.
;
_vrf_PLAT975_p2                  
;
PROBLEM: Check Calcd Residual Density 0.68A From O24 2.05 eA-3
RESPONSE: The residual density is present despite applying the correct absorption 
correction and is of no chemical significance.
;
# start Validation Reply Form
_vrf_THETM01_p2                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The high angle data was omitted because of the weak diffraction. 
The weak diffraction can be attributed to the presence of disordered ligand/solvent. 
;
