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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_version1_a
_audit_block_doi                 10.5517/ccdc.csd.cc1lsdvm
_database_code_depnum_ccdc_archive 'CCDC 1483221'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.6b05706 2016
_audit_update_record             
;
2016-06-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2016-03-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        InPF-50
_chemical_formula_moiety         'C30 H23 In N O8, 2.5(O)'
_chemical_formula_sum            'C30 H18 In N O10.50'
_chemical_formula_weight         675.27
_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 0.0181 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'
In In 0.0822 5.0449 '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'

_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.5574(8)
_cell_length_b                   20.8944(9)
_cell_length_c                   16.8168(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6169.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    250
_cell_measurement_theta_max      65.10
_cell_measurement_theta_min      3.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.623
_exptl_absorpt_correction_T_max  0.5192
_exptl_absorpt_correction_T_min  0.2667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1458 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.5137.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.075
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30660
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        65.266
_diffrn_reflns_theta_max         65.266
_diffrn_reflns_theta_min         3.288
_diffrn_ambient_temperature      250
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4341
_reflns_number_total             5195
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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         1.172
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0866
_refine_ls_restrained_S_all      1.158
_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)+(0.1244P)²+54.3805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2445
_refine_ls_wR_factor_ref         0.2618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O1(0.5) O3(0.5) O0AA(0.5) O1AA(0.5) O2(0.5)
3.a Rotating group:
 O00I(H00A,H00B)
3.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00F(H00F), C00G(H00G), C00J(H00J), C00L(H00L), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C013(H013)
3.c X=CH2 refined with riding coordinates:
 C012(H01A,H01B)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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
In01 In 0.36501(3) 0.18379(3) 0.46171(4) 0.0355(3) Uani 1 1 d . . . . .
O002 O -0.0529(4) 0.6075(3) 0.9971(5) 0.0486(17) Uani 1 1 d . . . . .
O003 O -0.0049(4) 0.6984(3) 1.0369(5) 0.0468(18) Uani 1 1 d . . . . .
O004 O 0.7843(4) 0.6168(3) 0.9847(5) 0.0526(19) Uani 1 1 d . . . . .
O005 O 0.7289(4) 0.6925(4) 1.0546(5) 0.058(2) Uani 1 1 d . . . . .
O006 O 0.3522(5) 0.2653(5) 0.5351(6) 0.071(3) Uani 1 1 d . . . . .
O007 O 0.3693(4) 0.2560(5) 0.3660(5) 0.063(2) Uani 1 1 d . . . . .
C008 C 0.5084(5) 0.5715(4) 0.9312(6) 0.0340(19) Uani 1 1 d . . . . .
C009 C 0.2958(5) 0.4967(4) 0.8481(6) 0.039(2) Uani 1 1 d . . . . .
H009 H 0.2493 0.4802 0.8294 0.046 Uiso 1 1 calc R . . . .
C00A C 0.0027(5) 0.6431(4) 1.0069(6) 0.038(2) Uani 1 1 d . . . . .
C00B C 0.0811(5) 0.6195(4) 0.9821(6) 0.037(2) Uani 1 1 d . . . . .
C00C C 0.3632(5) 0.4692(4) 0.8225(6) 0.037(2) Uani 1 1 d . . . . .
C00D C 0.4342(5) 0.5464(4) 0.9021(6) 0.038(2) Uani 1 1 d . . . . .
C00E C 0.2211(5) 0.5738(4) 0.9322(6) 0.035(2) Uani 1 1 d . . . . .
C00F C 0.4316(5) 0.4933(4) 0.8499(6) 0.038(2) Uani 1 1 d . . . . .
H00F H 0.4774 0.4740 0.8336 0.046 Uiso 1 1 calc R . . . .
C00G C 0.5137(5) 0.6319(5) 0.9673(6) 0.042(2) Uani 1 1 d . . . . .
H00G H 0.4697 0.6570 0.9736 0.050 Uiso 1 1 calc R . . . .
C00H C 0.2949(5) 0.5481(4) 0.9006(5) 0.0325(19) Uani 1 1 d . . . . .
O00I O 0.3656(6) 0.1236(5) 0.3521(7) 0.092(3) Uani 1 1 d . . . . .
H00A H 0.4152 0.1024 0.3366 0.138 Uiso 1 1 d GR . . . .
H00B H 0.3518 0.1451 0.3009 0.138 Uiso 1 1 d GR . . . .
C00J C 0.5839(5) 0.6550(5) 0.9939(7) 0.042(2) Uani 1 1 d . . . . .
H00J H 0.5864 0.6953 1.0185 0.050 Uiso 1 1 calc R . . . .
C00K C 0.3631(5) 0.4136(5) 0.7669(6) 0.041(2) Uani 1 1 d . . . . .
C00L C 0.2101(5) 0.6378(5) 0.9492(7) 0.044(2) Uani 1 1 d . . . . .
H00L H 0.2505 0.6666 0.9406 0.053 Uiso 1 1 calc R . . . .
C00M C 0.7236(5) 0.6450(4) 1.0098(6) 0.039(2) Uani 1 1 d . . . . .
C00N C 0.5752(5) 0.5366(5) 0.9255(7) 0.047(3) Uani 1 1 d . . . . .
H00N H 0.5728 0.4951 0.9041 0.056 Uiso 1 1 calc R . . . .
C00O C 0.0903(6) 0.5557(5) 0.9664(7) 0.050(3) Uani 1 1 d . . . . .
H00O H 0.0493 0.5273 0.9734 0.060 Uiso 1 1 calc R . . . .
C00P C 0.6494(5) 0.6197(4) 0.9846(6) 0.039(2) Uani 1 1 d . . . . .
C00Q C 0.3658(5) 0.5723(5) 0.9264(6) 0.035(2) Uani 1 1 d . . . . .
H00Q H 0.3664 0.6074 0.9615 0.042 Uiso 1 1 calc R . . . .
C00R C 0.1589(5) 0.5335(4) 0.9406(7) 0.043(2) Uani 1 1 d . . . . .
H00R H 0.1643 0.4898 0.9283 0.051 Uiso 1 1 calc R . . . .
C00S C 0.6431(6) 0.5591(5) 0.9489(6) 0.042(2) Uani 1 1 d . . . . .
H00S H 0.6870 0.5341 0.9413 0.051 Uiso 1 1 calc R . . . .
C00T C 0.3692(6) 0.3115(5) 0.6612(8) 0.055(3) Uani 1 1 d . . . . .
O00U O 0.4043(8) 0.2051(5) 0.6256(7) 0.095(3) Uani 1 1 d . . . . .
C00V C 0.3761(7) 0.2557(7) 0.6047(8) 0.061(3) Uani 1 1 d . . . . .
C00W C 0.1415(6) 0.6611(5) 0.9785(7) 0.048(3) Uani 1 1 d . . . . .
H00W H 0.1366 0.7039 0.9952 0.058 Uiso 1 1 calc R . . . .
C00X C 0.3240(7) 0.4151(5) 0.6958(7) 0.057(3) Uani 1 1 d . . . . .
H00X H 0.2957 0.4518 0.6826 0.069 Uiso 1 1 calc R . . . .
C00Y C 0.3252(7) 0.3649(6) 0.6441(7) 0.059(3) Uani 1 1 d . . . . .
H00Y H 0.2963 0.3664 0.5970 0.071 Uiso 1 1 calc R . . . .
C00Z C 0.4024(8) 0.3583(6) 0.7870(8) 0.072(4) Uani 1 1 d . . . . .
H00Z H 0.4267 0.3547 0.8366 0.086 Uiso 1 1 calc R . . . .
C010 C 0.4052(9) 0.3079(6) 0.7323(9) 0.078(4) Uani 1 1 d . . . . .
H010 H 0.4328 0.2708 0.7452 0.094 Uiso 1 1 calc R . . . .
N011 N 0.3244(12) 0.3147(9) 0.2644(11) 0.135(7) Uani 1 1 d . . . . .
C012 C 0.3976(12) 0.3442(10) 0.2480(11) 0.113(6) Uani 1 1 d . . . . .
H01A H 0.4406 0.3329 0.2783 0.136 Uiso 1 1 calc R . . . .
H01B H 0.4021 0.3747 0.2071 0.136 Uiso 1 1 calc R . . . .
C013 C 0.3181(10) 0.2713(9) 0.3228(10) 0.096(5) Uani 1 1 d . . . . .
H013 H 0.2706 0.2515 0.3303 0.115 Uiso 1 1 calc R . . . .
C5 C 0.256(2) 0.3362(17) 0.217(2) 0.239(17) Uiso 1 1 d . . . A 2
H5A H 0.2299 0.2991 0.1951 0.358 Uiso 1 1 calc GR . . A 2
H5B H 0.2720 0.3639 0.1739 0.358 Uiso 1 1 calc GR . . A 2
H5C H 0.2210 0.3594 0.2513 0.358 Uiso 1 1 calc GR . . A 2
O1 O 0.1336(18) 0.5379(17) 0.647(2) 0.148(12) Uiso 0.5 1 d . . P . .
O3 O 0.055(4) 0.592(4) 0.707(5) 0.37(4) Uiso 0.5 1 d . . P . .
O0AA O 1.000(2) 0.4533(16) 0.672(2) 0.167(12) Uiso 0.5 1 d . . P . .
O1AA O 0.630(3) 0.162(3) 0.300(4) 0.26(3) Uiso 0.5 1 d . . P . .
O2 O 0.569(3) 0.212(2) 0.307(3) 0.215(18) Uiso 0.5 1 d . . 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
In01 O002 2.258(6) 6_657 ?
In01 O003 2.304(6) 6_657 ?
In01 O004 2.186(7) 6_557 ?
In01 O005 2.412(8) 6_557 ?
In01 O006 2.114(8) . ?
In01 O007 2.208(8) . ?
In01 C00A 2.617(8) 6_657 ?
In01 O00I 2.233(10) . ?
In01 C00M 2.655(9) 6_557 ?
O002 In01 2.258(6) 6_567 ?
O002 C00A 1.239(11) . ?
O003 In01 2.304(6) 6_567 ?
O003 C00A 1.268(11) . ?
O004 In01 2.186(7) 6_667 ?
O004 C00M 1.288(12) . ?
O005 In01 2.413(8) 6_667 ?
O005 C00M 1.249(13) . ?
O006 C00V 1.260(16) . ?
O007 C013 1.199(18) . ?
C008 C00D 1.487(13) . ?
C008 C00G 1.403(13) . ?
C008 C00N 1.385(13) . ?
C009 H009 0.9400 . ?
C009 C00C 1.385(13) . ?
C009 C00H 1.390(12) . ?
C00A In01 2.617(8) 6_567 ?
C00A C00B 1.519(12) . ?
C00B C00O 1.370(13) . ?
C00B C00W 1.373(13) . ?
C00C C00F 1.381(13) . ?
C00C C00K 1.490(13) . ?
C00D C00F 1.416(12) . ?
C00D C00Q 1.379(12) . ?
C00E C00H 1.500(12) . ?
C00E C00L 1.380(13) . ?
C00E C00R 1.387(13) . ?
C00F H00F 0.9400 . ?
C00G H00G 0.9400 . ?
C00G C00J 1.396(13) . ?
C00H C00Q 1.412(12) . ?
O00I H00A 1.0102 . ?
O00I H00B 1.0012 . ?
C00J H00J 0.9400 . ?
C00J C00P 1.375(13) . ?
C00K C00X 1.380(16) . ?
C00K C00Z 1.388(16) . ?
C00L H00L 0.9400 . ?
C00L C00W 1.390(14) . ?
C00M In01 2.655(9) 6_667 ?
C00M C00P 1.469(13) . ?
C00N H00N 0.9400 . ?
C00N C00S 1.340(14) . ?
C00O H00O 0.9400 . ?
C00O C00R 1.363(14) . ?
C00P C00S 1.406(14) . ?
C00Q H00Q 0.9400 . ?
C00R H00R 0.9400 . ?
C00S H00S 0.9400 . ?
C00T C00V 1.509(15) . ?
C00T C00Y 1.387(17) . ?
C00T C010 1.36(2) . ?
O00U C00V 1.219(17) . ?
C00W H00W 0.9400 . ?
C00X H00X 0.9400 . ?
C00X C00Y 1.363(15) . ?
C00Y H00Y 0.9400 . ?
C00Z H00Z 0.9400 . ?
C00Z C010 1.398(16) . ?
C010 H010 0.9400 . ?
N011 C012 1.45(3) . ?
N011 C013 1.34(2) . ?
N011 C5 1.52(4) . ?
C012 H01A 0.9400 . ?
C012 H01B 0.9400 . ?
C013 H013 0.9400 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
O1AA O2 1.51(6) . ?

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
O002 In01 O003 57.2(2) 6_657 6_657 ?
O002 In01 O005 136.1(2) 6_657 6_557 ?
O002 In01 C00A 28.2(3) 6_657 6_657 ?
O002 In01 C00M 109.0(3) 6_657 6_557 ?
O003 In01 O005 166.7(3) 6_657 6_557 ?
O003 In01 C00A 29.0(3) 6_657 6_657 ?
O003 In01 C00M 164.9(3) 6_657 6_557 ?
O004 In01 O002 80.5(3) 6_557 6_657 ?
O004 In01 O003 136.3(3) 6_557 6_657 ?
O004 In01 O005 56.8(3) 6_557 6_557 ?
O004 In01 O007 139.5(3) 6_557 . ?
O004 In01 C00A 107.9(3) 6_557 6_657 ?
O004 In01 O00I 89.0(4) 6_557 . ?
O004 In01 C00M 28.8(3) 6_557 6_557 ?
O005 In01 C00A 164.3(3) 6_557 6_657 ?
O005 In01 C00M 28.0(3) 6_557 6_557 ?
O006 In01 O002 117.2(3) . 6_657 ?
O006 In01 O003 89.6(3) . 6_657 ?
O006 In01 O004 101.9(3) . 6_557 ?
O006 In01 O005 84.3(3) . 6_557 ?
O006 In01 O007 83.0(4) . . ?
O006 In01 C00A 104.0(3) . 6_657 ?
O006 In01 O00I 159.4(4) . . ?
O006 In01 C00M 92.4(3) . 6_557 ?
O007 In01 O002 133.2(3) . 6_657 ?
O007 In01 O003 83.3(3) . 6_657 ?
O007 In01 O005 84.2(3) . 6_557 ?
O007 In01 C00A 109.7(3) . 6_657 ?
O007 In01 O00I 77.5(4) . . ?
O007 In01 C00M 111.8(3) . 6_557 ?
C00A In01 C00M 136.7(3) 6_657 6_557 ?
O00I In01 O002 81.5(4) . 6_657 ?
O00I In01 O003 94.5(3) . 6_657 ?
O00I In01 O005 87.3(4) . 6_557 ?
O00I In01 C00A 88.8(4) . 6_657 ?
O00I In01 C00M 88.9(3) . 6_557 ?
C00A O002 In01 92.2(5) . 6_567 ?
C00A O003 In01 89.3(5) . 6_567 ?
C00M O004 In01 96.2(6) . 6_667 ?
C00M O005 In01 86.8(6) . 6_667 ?
C00V O006 In01 112.2(8) . . ?
C013 O007 In01 126.8(10) . . ?
C00G C008 C00D 121.2(8) . . ?
C00N C008 C00D 122.3(8) . . ?
C00N C008 C00G 116.5(8) . . ?
C00C C009 H009 119.1 . . ?
C00C C009 C00H 121.8(8) . . ?
C00H C009 H009 119.1 . . ?
O002 C00A In01 59.6(4) . 6_567 ?
O002 C00A O003 121.1(8) . . ?
O002 C00A C00B 118.9(8) . . ?
O003 C00A In01 61.7(4) . 6_567 ?
O003 C00A C00B 120.0(8) . . ?
C00B C00A In01 175.7(8) . 6_567 ?
C00O C00B C00A 118.3(8) . . ?
C00O C00B C00W 121.1(9) . . ?
C00W C00B C00A 120.5(8) . . ?
C009 C00C C00K 121.2(8) . . ?
C00F C00C C009 119.2(8) . . ?
C00F C00C C00K 119.6(8) . . ?
C00F C00D C008 120.6(8) . . ?
C00Q C00D C008 121.8(8) . . ?
C00Q C00D C00F 117.6(8) . . ?
C00L C00E C00H 122.8(8) . . ?
C00L C00E C00R 117.2(9) . . ?
C00R C00E C00H 119.9(8) . . ?
C00C C00F C00D 121.4(8) . . ?
C00C C00F H00F 119.3 . . ?
C00D C00F H00F 119.3 . . ?
C008 C00G H00G 119.7 . . ?
C00J C00G C008 120.5(8) . . ?
C00J C00G H00G 119.7 . . ?
C009 C00H C00E 120.7(8) . . ?
C009 C00H C00Q 117.6(8) . . ?
C00Q C00H C00E 121.6(8) . . ?
In01 O00I H00A 117.5 . . ?
In01 O00I H00B 117.1 . . ?
H00A O00I H00B 100.6 . . ?
C00G C00J H00J 119.5 . . ?
C00P C00J C00G 121.1(9) . . ?
C00P C00J H00J 119.5 . . ?
C00X C00K C00C 121.8(10) . . ?
C00X C00K C00Z 118.5(10) . . ?
C00Z C00K C00C 119.8(10) . . ?
C00E C00L H00L 118.9 . . ?
C00E C00L C00W 122.3(9) . . ?
C00W C00L H00L 118.9 . . ?
O004 C00M In01 54.9(5) . 6_667 ?
O004 C00M C00P 118.3(9) . . ?
O005 C00M In01 65.1(5) . 6_667 ?
O005 C00M O004 119.9(9) . . ?
O005 C00M C00P 121.7(9) . . ?
C00P C00M In01 172.5(8) . 6_667 ?
C008 C00N H00N 118.4 . . ?
C00S C00N C008 123.3(9) . . ?
C00S C00N H00N 118.4 . . ?
C00B C00O H00O 120.1 . . ?
C00R C00O C00B 119.8(9) . . ?
C00R C00O H00O 120.1 . . ?
C00J C00P C00M 121.1(9) . . ?
C00J C00P C00S 117.8(9) . . ?
C00S C00P C00M 121.2(9) . . ?
C00D C00Q C00H 122.4(9) . . ?
C00D C00Q H00Q 118.8 . . ?
C00H C00Q H00Q 118.8 . . ?
C00E C00R H00R 119.3 . . ?
C00O C00R C00E 121.4(9) . . ?
C00O C00R H00R 119.3 . . ?
C00N C00S C00P 120.7(9) . . ?
C00N C00S H00S 119.6 . . ?
C00P C00S H00S 119.6 . . ?
C00Y C00T C00V 122.4(12) . . ?
C010 C00T C00V 118.4(12) . . ?
C010 C00T C00Y 119.1(10) . . ?
O006 C00V C00T 115.8(13) . . ?
O00U C00V O006 122.8(11) . . ?
O00U C00V C00T 121.4(13) . . ?
C00B C00W C00L 117.6(9) . . ?
C00B C00W H00W 121.2 . . ?
C00L C00W H00W 121.2 . . ?
C00K C00X H00X 119.1 . . ?
C00Y C00X C00K 121.8(11) . . ?
C00Y C00X H00X 119.1 . . ?
C00T C00Y H00Y 120.1 . . ?
C00X C00Y C00T 119.7(11) . . ?
C00X C00Y H00Y 120.1 . . ?
C00K C00Z H00Z 120.5 . . ?
C00K C00Z C010 119.0(12) . . ?
C010 C00Z H00Z 120.5 . . ?
C00T C010 C00Z 121.5(12) . . ?
C00T C010 H010 119.3 . . ?
C00Z C010 H010 119.3 . . ?
C012 N011 C5 118.7(19) . . ?
C013 N011 C012 119.9(17) . . ?
C013 N011 C5 121(2) . . ?
N011 C012 H01A 120.0 . . ?
N011 C012 H01B 120.0 . . ?
H01A C012 H01B 120.0 . . ?
O007 C013 N011 124.2(16) . . ?
O007 C013 H013 117.9 . . ?
N011 C013 H013 117.9 . . ?
N011 C5 H5A 109.5 . . ?
N011 C5 H5B 109.5 . . ?
N011 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
In01 O002 C00A O003 4.5(11) 6_567 . . . ?
In01 O002 C00A C00B -175.4(8) 6_567 . . . ?
In01 O003 C00A O002 -4.4(10) 6_567 . . . ?
In01 O003 C00A C00B 175.5(9) 6_567 . . . ?
In01 O004 C00M O005 -4.0(10) 6_667 . . . ?
In01 O004 C00M C00P 176.2(7) 6_667 . . . ?
In01 O005 C00M O004 3.6(9) 6_667 . . . ?
In01 O005 C00M C00P -176.6(9) 6_667 . . . ?
In01 O006 C00V C00T -180.0(7) . . . . ?
In01 O006 C00V O00U 1.0(16) . . . . ?
In01 O007 C013 N011 -178.6(15) . . . . ?
O002 C00A C00B C00O -14.2(15) . . . . ?
O002 C00A C00B C00W 168.1(10) . . . . ?
O003 C00A C00B C00O 166.0(10) . . . . ?
O003 C00A C00B C00W -11.7(16) . . . . ?
O004 C00M C00P C00J -165.2(10) . . . . ?
O004 C00M C00P C00S 13.6(15) . . . . ?
O005 C00M C00P C00J 15.1(16) . . . . ?
O005 C00M C00P C00S -166.2(10) . . . . ?
C008 C00D C00F C00C 179.7(9) . . . . ?
C008 C00D C00Q C00H -178.5(9) . . . . ?
C008 C00G C00J C00P 0.8(16) . . . . ?
C008 C00N C00S C00P 3.0(17) . . . . ?
C009 C00C C00F C00D -1.5(15) . . . . ?
C009 C00C C00K C00X 53.0(15) . . . . ?
C009 C00C C00K C00Z -126.1(12) . . . . ?
C009 C00H C00Q C00D -0.8(15) . . . . ?
C00A C00B C00O C00R 177.1(10) . . . . ?
C00A C00B C00W C00L -174.9(10) . . . . ?
C00B C00O C00R C00E 2.1(18) . . . . ?
C00C C009 C00H C00E -175.4(9) . . . . ?
C00C C009 C00H C00Q 1.0(15) . . . . ?
C00C C00K C00X C00Y 178.5(10) . . . . ?
C00C C00K C00Z C010 -176.5(12) . . . . ?
C00D C008 C00G C00J -179.6(9) . . . . ?
C00D C008 C00N C00S 177.7(10) . . . . ?
C00E C00H C00Q C00D 175.6(9) . . . . ?
C00E C00L C00W C00B -7.0(18) . . . . ?
C00F C00C C00K C00X -127.9(11) . . . . ?
C00F C00C C00K C00Z 53.0(15) . . . . ?
C00F C00D C00Q C00H -0.6(15) . . . . ?
C00G C008 C00D C00F 165.1(9) . . . . ?
C00G C008 C00D C00Q -17.0(15) . . . . ?
C00G C008 C00N C00S -3.3(16) . . . . ?
C00G C00J C00P C00M 177.6(10) . . . . ?
C00G C00J C00P C00S -1.2(16) . . . . ?
C00H C009 C00C C00F 0.1(16) . . . . ?
C00H C009 C00C C00K 179.2(9) . . . . ?
C00H C00E C00L C00W -179.9(10) . . . . ?
C00H C00E C00R C00O -177.6(10) . . . . ?
C00J C00P C00S C00N -0.6(16) . . . . ?
C00K C00C C00F C00D 179.3(9) . . . . ?
C00K C00X C00Y C00T -2.6(19) . . . . ?
C00K C00Z C010 C00T -2(2) . . . . ?
C00L C00E C00H C009 -146.7(10) . . . . ?
C00L C00E C00H C00Q 37.1(15) . . . . ?
C00L C00E C00R C00O -1.5(16) . . . . ?
C00M C00P C00S C00N -179.4(10) . . . . ?
C00N C008 C00D C00F -15.9(15) . . . . ?
C00N C008 C00D C00Q 162.0(10) . . . . ?
C00N C008 C00G C00J 1.4(15) . . . . ?
C00O C00B C00W C00L 7.5(17) . . . . ?
C00Q C00D C00F C00C 1.8(15) . . . . ?
C00R C00E C00H C009 29.2(14) . . . . ?
C00R C00E C00H C00Q -147.0(10) . . . . ?
C00R C00E C00L C00W 4.1(17) . . . . ?
C00V C00T C00Y C00X -176.9(11) . . . . ?
C00V C00T C010 C00Z 178.8(13) . . . . ?
C00W C00B C00O C00R -5.2(18) . . . . ?
C00X C00K C00Z C010 4(2) . . . . ?
C00Y C00T C00V O006 13.3(16) . . . . ?
C00Y C00T C00V O00U -167.7(13) . . . . ?
C00Y C00T C010 C00Z -3(2) . . . . ?
C00Z C00K C00X C00Y -2.4(18) . . . . ?
C010 C00T C00V O006 -169.0(13) . . . . ?
C010 C00T C00V O00U 10.0(19) . . . . ?
C010 C00T C00Y C00X 5.5(19) . . . . ?
C012 N011 C013 O007 3(3) . . . . ?
C5 N011 C013 O007 -174(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# 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_inpf-51
_database_code_depnum_ccdc_archive 'CCDC 1873905'
_audit_update_record             
;
2018-10-17 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2018-10-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            InPF-51
_chemical_name_systematic        InPF-51
_chemical_formula_moiety         
'2(C27 H15 Cl In O6), C2 H7 N, C3 H7 N O, C2 H8 N'
_chemical_formula_sum            'C61 H52 Cl2 In2 N3 O13'
_chemical_formula_weight         1335.62
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   17.3589(6)
_cell_length_b                   13.0410(6)
_cell_length_c                   25.9082(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.109(2)
_cell_angle_gamma                90
_cell_volume                     5863.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3085
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      58.812
_cell_measurement_theta_min      4.809
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.587
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1250 before and 0.0842 after correction. The Ratio of minimum to maximum transmission is 0.6569. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2686
_exptl_crystal_preparation       'Solvothermal synthesis'
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55360
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        66.298
_diffrn_reflns_theta_max         66.298
_diffrn_reflns_theta_min         3.037
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8434
_reflns_number_total             10104
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 v7.53A (Bruker, 2008)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.53A (Bruker, 2008)'
_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         2.818
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.030
_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)+(0.1083P)²+44.1550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C022(0.66667) H02A(0.66667) H02B(0.66667) H02C(0.66667)
 C024(0.66667) H02D(0.66667) H02E(0.66667) H02F(0.66667) C025(0.66667)
 H02G(0.66667) H02H(0.66667) H02I(0.66667)
3.a Ternary CH refined with riding coordinates:
 N00X(H00X)
3.b Secondary CH2 refined with riding coordinates:
 N023(H02P,H02Q)
3.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00L(H00L), C00S(H00S), C00U(H00U), C00Z(H00Z), C011(H011),
 C012(H012), C014(H014), C015(H015), C016(H016), C018(H018), C01A(H01A),
 C01B(H01B), C01D(H01D), C01F(H01F), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01O(H01O), C01R(H01R), C01S(H01S), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C028(H028)
3.d Idealised Me refined as rotating group:
 C022(H02A,H02B,H02C), C024(H02D,H02E,H02F), C025(H02G,H02H,H02I), C026(H02J,
 H02K,H02L), C027(H02R,H02S,H02T), C029(H02U,H02V,H02W), C02A(H02M,H02N,H02O)
;
_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
In01 In 1.24842(2) 0.53380(4) 0.03748(2) 0.02407(16) Uani 1 1 d . . . . .
In02 In -0.02048(3) 0.49322(4) 0.67978(2) 0.03001(17) Uani 1 1 d . . . . .
Cl00 Cl -0.00602(13) 0.30826(17) 0.67875(9) 0.0484(5) Uani 1 1 d . . . . .
Cl1 Cl 1.24279(16) 0.3573(2) 0.06215(14) 0.0773(8) Uani 1 1 d . . . . .
O005 O 0.7449(2) 0.9790(4) 0.45307(17) 0.0225(10) Uani 1 1 d . . . . .
O006 O 0.3841(3) 0.5202(4) 0.03028(19) 0.0296(11) Uani 1 1 d . . . . .
O007 O 0.3298(2) 0.6055(5) 0.09227(17) 0.0354(13) Uani 1 1 d . . . . .
O008 O 1.1182(3) 0.5594(4) 0.02327(18) 0.0307(11) Uani 1 1 d . . . . .
O009 O 0.7683(3) 0.8271(4) 0.48470(17) 0.0296(11) Uani 1 1 d . . . . .
O00A O 0.0946(3) 0.5354(5) 0.6617(2) 0.0443(14) Uani 1 1 d . . . . .
O00B O 0.9046(3) 0.5623(5) 0.6195(2) 0.0453(14) Uani 1 1 d . . . . .
O00C O 0.8468(3) 0.4742(5) 0.6770(3) 0.0500(16) Uani 1 1 d . . . . .
O00D O 1.1733(3) 0.5997(6) 0.09560(19) 0.0460(16) Uani 1 1 d . . . . .
O00E O 0.4508(3) 0.8662(5) 0.2269(2) 0.0432(14) Uani 1 1 d . . . . .
O00F O 0.5039(4) 0.9974(5) 0.2634(2) 0.0446(14) Uani 1 1 d . . . . .
C00G C 0.9002(3) 0.6258(5) 0.0861(2) 0.0207(13) Uani 1 1 d . . . . .
H00G H 0.8544 0.6129 0.0680 0.025 Uiso 1 1 calc R . . . .
O00H O 0.0599(3) 0.4670(5) 0.5865(2) 0.0437(14) Uani 1 1 d . . . . .
C00I C 0.7561(4) 0.8430(5) 0.3931(2) 0.0217(14) Uani 1 1 d . . . . .
C00J C 0.6824(3) 0.6904(5) 0.1597(2) 0.0201(13) Uani 1 1 d . . . . .
C00K C 0.8231(3) 0.6826(5) 0.1626(2) 0.0212(13) Uani 1 1 d . . . . .
C00L C 0.8214(3) 0.7089(5) 0.2142(2) 0.0210(13) Uani 1 1 d . . . . .
H00L H 0.8673 0.7105 0.2333 0.025 Uiso 1 1 calc R . . . .
C00M C 0.7533(3) 0.7696(6) 0.2925(2) 0.0227(14) Uani 1 1 d . . . . .
C00N C 0.4086(4) 0.6164(5) 0.5336(3) 0.0243(14) Uani 1 1 d . . . . .
C00O C 0.3334(4) 0.5859(5) 0.5568(3) 0.0274(15) Uani 1 1 d . . . . .
C00P C 0.4657(3) 0.6097(6) 0.0907(2) 0.0219(14) Uani 1 1 d . . . . .
C00Q C 1.0380(3) 0.6249(6) 0.0895(2) 0.0237(14) Uani 1 1 d . . . . .
C00R C 0.6080(4) 0.6687(6) 0.1329(3) 0.0244(14) Uani 1 1 d . . . . .
C00S C 0.7525(4) 0.6732(5) 0.1358(2) 0.0223(14) Uani 1 1 d . . . . .
H00S H 0.7524 0.6549 0.1011 0.027 Uiso 1 1 calc R . . . .
C00T C 0.7563(3) 0.8851(5) 0.4462(2) 0.0210(14) Uani 1 1 d . . . . .
C00U C 0.6042(4) 0.5982(5) 0.0929(3) 0.0244(14) Uani 1 1 d . . . . .
H00U H 0.6493 0.5704 0.0801 0.029 Uiso 1 1 calc R . . . .
C00V C 0.8972(3) 0.6655(5) 0.1361(2) 0.0201(13) Uani 1 1 d . . . . .
C00W C 0.5487(4) 0.6276(5) 0.5385(3) 0.0268(15) Uani 1 1 d . . . . .
N00X N -0.0110(5) 0.3018(6) 0.5412(3) 0.0482(18) Uani 1 1 d . . . . .
H00X H 0.0178 0.3473 0.5647 0.058 Uiso 1 1 calc R . . A .
C00Y C 0.4779(4) 0.6982(6) 0.4649(3) 0.0274(15) Uani 1 1 d . . . . .
C00Z C 0.9692(4) 0.6053(5) 0.0629(2) 0.0212(13) Uani 1 1 d . . . . .
H00Z H 0.9697 0.5785 0.0296 0.025 Uiso 1 1 calc R . . . .
C010 C 0.7531(4) 0.7331(5) 0.2382(3) 0.0226(14) Uani 1 1 d . . . . .
C011 C 0.6839(4) 0.7246(5) 0.2111(3) 0.0232(14) Uani 1 1 d . . . . .
H011 H 0.6381 0.7417 0.2270 0.028 Uiso 1 1 calc R . . . .
C012 C 0.5463(4) 0.6778(6) 0.4905(3) 0.0266(15) Uani 1 1 d . . . . .
H012 H 0.5922 0.6978 0.4757 0.032 Uiso 1 1 calc R . . . .
C013 C 0.3901(4) 0.5753(6) 0.0699(2) 0.0248(15) Uani 1 1 d . . . . .
C014 C 0.7213(4) 0.9001(6) 0.3537(2) 0.0242(14) Uani 1 1 d . . . . .
H014 H 0.7001 0.9638 0.3610 0.029 Uiso 1 1 calc R . . . .
C015 C 0.7182(4) 0.8631(6) 0.3040(3) 0.0272(15) Uani 1 1 d . . . . .
H015 H 0.6929 0.9002 0.2781 0.033 Uiso 1 1 calc R . . . .
C016 C 0.7882(4) 0.7485(6) 0.3822(3) 0.0322(16) Uani 1 1 d . . . . .
H016 H 0.8096 0.7090 0.4087 0.039 Uiso 1 1 calc R . . . .
C017 C 0.6233(4) 0.6071(6) 0.5662(3) 0.0289(15) Uani 1 1 d . . . . .
C018 C 0.7886(4) 0.7128(6) 0.3318(3) 0.0305(16) Uani 1 1 d . . . . .
H018 H 0.8125 0.6509 0.3243 0.037 Uiso 1 1 calc R . . . .
C019 C 0.4770(4) 0.7538(6) 0.4144(3) 0.0281(15) Uani 1 1 d . . . . .
C01A C 0.4089(4) 0.6666(5) 0.4864(3) 0.0247(14) Uani 1 1 d . . . . .
H01A H 0.3626 0.6793 0.4689 0.030 Uiso 1 1 calc R . . . .
C01B C 0.5335(4) 0.5689(6) 0.0719(3) 0.0251(14) Uani 1 1 d . . . . .
H01B H 0.5315 0.5215 0.0451 0.030 Uiso 1 1 calc R . . . .
C01C C 0.7666(4) 0.5606(6) 0.6146(3) 0.0303(16) Uani 1 1 d . . . . .
C01D C 0.4788(4) 0.5983(5) 0.5594(3) 0.0243(14) Uani 1 1 d . . . . .
H01D H 0.4787 0.5659 0.5914 0.029 Uiso 1 1 calc R . . . .
C01E C 0.1877(4) 0.5346(6) 0.5971(3) 0.0336(17) Uani 1 1 d . . . . .
C01F C 0.4693(4) 0.6822(6) 0.1297(3) 0.0292(16) Uani 1 1 d . . . . .
H01F H 0.4241 0.7103 0.1423 0.035 Uiso 1 1 calc R . . . .
C01G C 0.4764(4) 0.8556(6) 0.3185(3) 0.0303(16) Uani 1 1 d . . . . .
C01H C 0.9665(4) 0.6923(7) 0.1602(3) 0.0325(17) Uani 1 1 d . . . . .
H01H H 0.9661 0.7244 0.1922 0.039 Uiso 1 1 calc R . . . .
C01I C 0.5404(4) 0.7132(6) 0.1501(3) 0.0276(15) Uani 1 1 d . . . . .
H01I H 0.5426 0.7639 0.1753 0.033 Uiso 1 1 calc R . . . .
C01J C 0.3200(4) 0.5864(6) 0.6094(3) 0.0341(17) Uani 1 1 d . . . . .
H01J H 0.3603 0.6027 0.6322 0.041 Uiso 1 1 calc R . . . .
C01K C 0.2721(5) 0.5514(6) 0.5241(3) 0.0363(18) Uani 1 1 d . . . . .
H01K H 0.2799 0.5468 0.4887 0.044 Uiso 1 1 calc R . . . .
C01L C 0.2485(5) 0.5635(6) 0.6289(3) 0.0357(17) Uani 1 1 d . . . . .
H01L H 0.2412 0.5676 0.6643 0.043 Uiso 1 1 calc R . . . .
C01M C 0.8427(4) 0.5317(6) 0.6380(3) 0.0318(17) Uani 1 1 d . . . . .
C01N C 0.4769(4) 0.9073(6) 0.2677(3) 0.0302(16) Uani 1 1 d . . . . .
C01O C 1.0357(4) 0.6718(7) 0.1373(3) 0.0346(18) Uani 1 1 d . . . . .
H01O H 1.0815 0.6898 0.1542 0.041 Uiso 1 1 calc R . . . .
C01P C 1.1129(4) 0.5929(6) 0.0678(3) 0.0280(16) Uani 1 1 d . . . . .
C01Q C 0.1083(5) 0.5110(6) 0.6158(3) 0.0381(19) Uani 1 1 d . . . . .
C01R C 0.6901(5) 0.6602(7) 0.5538(3) 0.0406(19) Uani 1 1 d . . . . .
H01R H 0.6874 0.7128 0.5296 0.049 Uiso 1 1 calc R . . . .
C01S C 0.5218(4) 0.8909(6) 0.3586(3) 0.0340(17) Uani 1 1 d . . . . .
H01S H 0.5519 0.9491 0.3543 0.041 Uiso 1 1 calc R . . . .
C01T C 0.7602(5) 0.6364(7) 0.5767(3) 0.0413(19) Uani 1 1 d . . . . .
H01T H 0.8041 0.6715 0.5667 0.050 Uiso 1 1 calc R . . . .
C01U C 0.5228(4) 0.8398(6) 0.4055(3) 0.0338(17) Uani 1 1 d . . . . .
H01U H 0.5551 0.8636 0.4319 0.041 Uiso 1 1 calc R . . . .
C01V C 0.6997(5) 0.5146(8) 0.6297(4) 0.046(2) Uani 1 1 d . . . . .
H01V H 0.7014 0.4665 0.6562 0.055 Uiso 1 1 calc R . . . .
C01W C 0.2012(5) 0.5247(7) 0.5434(3) 0.0394(19) Uani 1 1 d . . . . .
H01W H 0.1625 0.5004 0.5213 0.047 Uiso 1 1 calc R . . . .
C01X C 0.6295(5) 0.5385(8) 0.6061(3) 0.047(2) Uani 1 1 d . . . . .
H01X H 0.5852 0.5068 0.6178 0.056 Uiso 1 1 calc R . . . .
C01Y C 0.4250(5) 0.7271(8) 0.3736(3) 0.050(2) Uani 1 1 d . . . . .
H01Y H 0.3888 0.6758 0.3791 0.060 Uiso 1 1 calc R . . . .
C01Z C 0.4265(6) 0.7754(7) 0.3259(3) 0.048(2) Uani 1 1 d . . . . .
H01Z H 0.3940 0.7537 0.2991 0.058 Uiso 1 1 calc R . . . .
N020 N 0.5338(9) 0.4945(10) 0.2444(6) 0.109(5) Uani 1 1 d . . . . .
O021 O 0.4084(7) 0.5371(11) 0.2471(5) 0.132(5) Uani 1 1 d . . . . .
C022 C 0.0138(8) 0.1944(9) 0.5519(4) 0.041(3) Uani 0.6667 1 d . . P B 2
H02A H -0.0191 0.1478 0.5331 0.062 Uiso 0.6667 1 calc GR . P B 2
H02B H 0.0105 0.1809 0.5882 0.062 Uiso 0.6667 1 calc GR . P B 2
H02C H 0.0660 0.1854 0.5412 0.062 Uiso 0.6667 1 calc GR . P B 2
N023 N 0.2725(8) 0.5778(13) 0.1949(4) 0.115(5) Uani 1 1 d . . . . .
H02P H 0.2811 0.5788 0.1612 0.137 Uiso 1 1 calc R . . . .
H02Q H 0.3156 0.5565 0.2107 0.137 Uiso 1 1 calc R . . . .
C024 C 0.0035(8) 0.3348(10) 0.4876(4) 0.041(3) Uani 0.6667 1 d . . P B .
H02D H 0.0575 0.3282 0.4807 0.061 Uiso 0.6667 1 calc GR . P . .
H02E H -0.0118 0.4051 0.4833 0.061 Uiso 0.6667 1 calc GR . P . .
H02F H -0.0256 0.2925 0.4640 0.061 Uiso 0.6667 1 calc GR . P . .
C025 C -0.0938(7) 0.3128(13) 0.5518(5) 0.048(3) Uani 0.6667 1 d . . P B .
H02G H -0.1232 0.2715 0.5279 0.072 Uiso 0.6667 1 calc GR . P . .
H02H H -0.1086 0.3834 0.5479 0.072 Uiso 0.6667 1 calc GR . P . .
H02I H -0.1035 0.2909 0.5864 0.072 Uiso 0.6667 1 calc GR . P . .
C026 C 0.5972(10) 0.4479(12) 0.2249(8) 0.123(7) Uani 1 1 d . . . . .
H02J H 0.6111 0.3902 0.2462 0.185 Uiso 1 1 calc GR . . . .
H02K H 0.6393 0.4957 0.2246 0.185 Uiso 1 1 calc GR . . . .
H02L H 0.5861 0.4249 0.1904 0.185 Uiso 1 1 calc GR . . . .
C027 C 0.2124(11) 0.5047(18) 0.2047(7) 0.137(8) Uani 1 1 d . . . . .
H02R H 0.2270 0.4388 0.1916 0.206 Uiso 1 1 calc GR . . . .
H02S H 0.1655 0.5266 0.1877 0.206 Uiso 1 1 calc GR . . . .
H02T H 0.2045 0.4999 0.2411 0.206 Uiso 1 1 calc GR . . . .
C028 C 0.4645(13) 0.4922(15) 0.2284(8) 0.117(6) Uani 1 1 d . . . . .
H028 H 0.4543 0.4524 0.1993 0.141 Uiso 1 1 calc R . . . .
C029 C 0.2554(11) 0.6880(19) 0.2127(8) 0.154(10) Uani 1 1 d . . . . .
H02U H 0.2159 0.7172 0.1908 0.231 Uiso 1 1 calc GR . . . .
H02V H 0.3014 0.7286 0.2107 0.231 Uiso 1 1 calc GR . . . .
H02W H 0.2383 0.6868 0.2477 0.231 Uiso 1 1 calc GR . . . .
C02A C 0.5523(11) 0.5641(17) 0.2923(8) 0.135(8) Uani 1 1 d . . . . .
H02M H 0.5826 0.5261 0.3171 0.202 Uiso 1 1 calc GR . . . .
H02N H 0.5050 0.5854 0.3077 0.202 Uiso 1 1 calc GR . . . .
H02O H 0.5805 0.6233 0.2815 0.202 Uiso 1 1 calc GR . . . .


_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
In01 Cl1 2.391(3) . ?
In01 O005 2.193(4) 4_675 ?
In01 O006 2.373(5) 1_655 ?
In01 O007 2.192(5) 1_655 ?
In01 O008 2.308(4) . ?
In01 O009 2.302(5) 4_675 ?
In01 O00D 2.187(5) . ?
In01 C00T 2.597(7) 4_675 ?
In01 C013 2.640(6) 1_655 ?
In01 C01P 2.610(7) . ?
In02 Cl00 2.425(2) . ?
In02 O00A 2.132(5) . ?
In02 O00B 2.205(6) 1_455 ?
In02 O00C 2.318(6) 1_455 ?
In02 O00E 2.263(6) 4_576 ?
In02 O00F 2.204(6) 4_576 ?
In02 C01M 2.639(8) 1_455 ?
In02 C01N 2.623(7) 4_576 ?
O005 In01 2.193(4) 4_576 ?
O005 C00T 1.254(8) . ?
O006 In01 2.373(5) 1_455 ?
O006 C013 1.256(8) . ?
O007 In01 2.192(5) 1_455 ?
O007 C013 1.269(8) . ?
O008 C01P 1.239(8) . ?
O009 In01 2.302(5) 4_576 ?
O009 C00T 1.267(8) . ?
O00A C01Q 1.258(10) . ?
O00B In02 2.205(6) 1_655 ?
O00B C01M 1.251(9) . ?
O00C In02 2.318(6) 1_655 ?
O00C C01M 1.260(10) . ?
O00D C01P 1.263(8) . ?
O00E In02 2.263(6) 4_675 ?
O00E C01N 1.263(9) . ?
O00F In02 2.204(6) 4_675 ?
O00F C01N 1.271(10) . ?
C00G H00G 0.9300 . ?
C00G C00V 1.395(9) . ?
C00G C00Z 1.376(9) . ?
O00H C01Q 1.261(11) . ?
C00I C00T 1.481(9) . ?
C00I C014 1.392(10) . ?
C00I C016 1.384(10) . ?
C00J C00R 1.483(9) . ?
C00J C00S 1.393(9) . ?
C00J C011 1.404(9) . ?
C00K C00L 1.380(9) . ?
C00K C00S 1.402(9) . ?
C00K C00V 1.488(8) . ?
C00L H00L 0.9300 . ?
C00L C010 1.386(9) . ?
C00M C010 1.487(9) . ?
C00M C015 1.397(10) . ?
C00M C018 1.392(10) . ?
C00N C00O 1.503(9) . ?
C00N C01A 1.386(10) . ?
C00N C01D 1.398(10) . ?
C00O C01J 1.387(10) . ?
C00O C01K 1.421(11) . ?
C00P C013 1.479(9) . ?
C00P C01B 1.388(9) . ?
C00P C01F 1.383(10) . ?
C00Q C00Z 1.391(9) . ?
C00Q C01O 1.384(10) . ?
C00Q C01P 1.486(9) . ?
C00R C00U 1.385(10) . ?
C00R C01I 1.390(9) . ?
C00S H00S 0.9300 . ?
C00T In01 2.597(7) 4_576 ?
C00U H00U 0.9300 . ?
C00U C01B 1.387(9) . ?
C00V C01H 1.390(9) . ?
C00W C012 1.405(10) . ?
C00W C017 1.493(10) . ?
C00W C01D 1.392(10) . ?
N00X H00X 0.9800 . ?
N00X C022 1.489(14) . ?
N00X C024 1.480(13) . ?
N00X C025 1.476(14) . ?
C00Y C012 1.374(10) . ?
C00Y C019 1.497(10) . ?
C00Y C01A 1.392(9) . ?
C00Z H00Z 0.9300 . ?
C010 C011 1.383(9) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 In01 2.639(6) 1_455 ?
C014 H014 0.9300 . ?
C014 C015 1.376(9) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C018 1.386(10) . ?
C017 C01R 1.394(11) . ?
C017 C01X 1.370(12) . ?
C018 H018 0.9300 . ?
C019 C01U 1.396(11) . ?
C019 C01Y 1.420(11) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01C C01M 1.492(11) . ?
C01C C01T 1.396(12) . ?
C01C C01V 1.370(11) . ?
C01D H01D 0.9300 . ?
C01E C01L 1.379(12) . ?
C01E C01Q 1.500(11) . ?
C01E C01W 1.423(12) . ?
C01F H01F 0.9300 . ?
C01F C01I 1.393(10) . ?
C01G C01N 1.480(10) . ?
C01G C01S 1.371(11) . ?
C01G C01Z 1.373(12) . ?
C01H H01H 0.9300 . ?
C01H C01O 1.376(10) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01L 1.382(11) . ?
C01K H01K 0.9300 . ?
C01K C01W 1.382(11) . ?
C01L H01L 0.9300 . ?
C01M In02 2.639(8) 1_655 ?
C01N In02 2.623(7) 4_675 ?
C01O H01O 0.9300 . ?
C01R H01R 0.9300 . ?
C01R C01T 1.378(12) . ?
C01S H01S 0.9300 . ?
C01S C01U 1.385(11) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01X 1.388(12) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Y C01Z 1.389(12) . ?
C01Z H01Z 0.9300 . ?
N020 C026 1.363(17) . ?
N020 C028 1.26(3) . ?
N020 C02A 1.57(3) . ?
O021 C028 1.24(2) . ?
C022 H02A 0.9600 . ?
C022 H02B 0.9600 . ?
C022 H02C 0.9600 . ?
N023 H02P 0.8900 . ?
N023 H02Q 0.8900 . ?
N023 C027 1.44(2) . ?
N023 C029 1.54(2) . ?
C024 H02D 0.9600 . ?
C024 H02E 0.9600 . ?
C024 H02F 0.9600 . ?
C025 H02G 0.9600 . ?
C025 H02H 0.9600 . ?
C025 H02I 0.9600 . ?
C026 H02J 0.9600 . ?
C026 H02K 0.9600 . ?
C026 H02L 0.9600 . ?
C027 H02R 0.9600 . ?
C027 H02S 0.9600 . ?
C027 H02T 0.9600 . ?
C028 H028 0.9300 . ?
C029 H02U 0.9600 . ?
C029 H02V 0.9600 . ?
C029 H02W 0.9600 . ?
C02A H02M 0.9600 . ?
C02A H02N 0.9600 . ?
C02A H02O 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
Cl1 In01 C00T 129.68(17) . 4_675 ?
Cl1 In01 C013 98.92(18) . 1_655 ?
Cl1 In01 C01P 99.32(19) . . ?
O005 In01 Cl1 101.10(15) 4_675 . ?
O005 In01 O006 85.69(16) 4_675 1_655 ?
O005 In01 O008 80.98(16) 4_675 . ?
O005 In01 O009 57.96(17) 4_675 4_675 ?
O005 In01 C00T 28.81(19) 4_675 4_675 ?
O005 In01 C013 109.96(18) 4_675 1_655 ?
O005 In01 C01P 108.33(19) 4_675 . ?
O006 In01 Cl1 89.70(15) 1_655 . ?
O006 In01 C00T 83.61(18) 1_655 4_675 ?
O006 In01 C013 28.40(19) 1_655 1_655 ?
O006 In01 C01P 161.3(2) 1_655 . ?
O007 In01 Cl1 105.46(18) 1_655 . ?
O007 In01 O005 133.13(17) 1_655 4_675 ?
O007 In01 O006 56.97(17) 1_655 1_655 ?
O007 In01 O008 131.18(18) 1_655 . ?
O007 In01 O009 86.92(19) 1_655 4_675 ?
O007 In01 C00T 111.8(2) 1_655 4_675 ?
O007 In01 C013 28.58(19) 1_655 1_655 ?
O007 In01 C01P 104.59(19) 1_655 . ?
O008 In01 Cl1 97.85(16) . . ?
O008 In01 O006 165.72(17) . 1_655 ?
O008 In01 C00T 82.24(18) . 4_675 ?
O008 In01 C013 157.7(2) . 1_655 ?
O008 In01 C01P 28.34(19) . . ?
O009 In01 Cl1 157.63(15) 4_675 . ?
O009 In01 O006 81.47(18) 4_675 1_655 ?
O009 In01 O008 87.10(18) 4_675 . ?
O009 In01 C00T 29.18(19) 4_675 4_675 ?
O009 In01 C013 83.0(2) 4_675 1_655 ?
O009 In01 C01P 95.3(2) 4_675 . ?
O00D In01 Cl1 99.6(2) . . ?
O00D In01 O005 135.31(18) . 4_675 ?
O00D In01 O006 133.60(17) . 1_655 ?
O00D In01 O007 76.81(17) . 1_655 ?
O00D In01 O008 57.16(17) . . ?
O00D In01 O009 101.4(2) . 4_675 ?
O00D In01 C00T 120.7(2) . 4_675 ?
O00D In01 C013 105.34(19) . 1_655 ?
O00D In01 C01P 28.8(2) . . ?
C00T In01 C013 98.1(2) 4_675 1_655 ?
C00T In01 C01P 102.6(2) 4_675 . ?
C01P In01 C013 133.1(2) . 1_655 ?
Cl00 In02 C01M 106.10(18) . 1_455 ?
Cl00 In02 C01N 120.33(17) . 4_576 ?
O00A In02 Cl00 99.01(18) . . ?
O00A In02 O00B 106.3(2) . 1_455 ?
O00A In02 O00C 162.9(2) . 1_455 ?
O00A In02 O00E 97.3(2) . 4_576 ?
O00A In02 O00F 92.2(2) . 4_576 ?
O00A In02 C01M 134.4(2) . 1_455 ?
O00A In02 C01N 95.5(2) . 4_576 ?
O00B In02 Cl00 117.26(19) 1_455 . ?
O00B In02 O00C 56.6(2) 1_455 1_455 ?
O00B In02 O00E 85.3(2) 1_455 4_576 ?
O00B In02 C01M 28.1(2) 1_455 1_455 ?
O00B In02 C01N 113.2(2) 1_455 4_576 ?
O00C In02 Cl00 89.78(18) 1_455 . ?
O00C In02 C01M 28.5(2) 1_455 1_455 ?
O00C In02 C01N 92.6(2) 1_455 4_576 ?
O00E In02 Cl00 146.68(15) 4_576 . ?
O00E In02 O00C 82.8(2) 4_576 1_455 ?
O00E In02 C01M 82.0(2) 4_576 1_455 ?
O00E In02 C01N 28.8(2) 4_576 4_576 ?
O00F In02 Cl00 92.75(17) 4_576 . ?
O00F In02 O00B 140.7(2) 4_576 1_455 ?
O00F In02 O00C 102.0(2) 4_576 1_455 ?
O00F In02 O00E 57.7(2) 4_576 4_576 ?
O00F In02 C01M 123.1(2) 4_576 1_455 ?
O00F In02 C01N 28.9(2) 4_576 4_576 ?
C01N In02 C01M 103.4(2) 4_576 1_455 ?
C00T O005 In01 93.8(4) . 4_576 ?
C013 O006 In01 87.6(4) . 1_455 ?
C013 O007 In01 95.7(4) . 1_455 ?
C01P O008 In01 89.5(4) . . ?
C00T O009 In01 88.4(4) . 4_576 ?
C01Q O00A In02 109.8(5) . . ?
C01M O00B In02 95.6(5) . 1_655 ?
C01M O00C In02 90.1(5) . 1_655 ?
C01P O00D In01 94.5(4) . . ?
C01N O00E In02 91.6(5) . 4_675 ?
C01N O00F In02 94.2(5) . 4_675 ?
C00V C00G H00G 119.1 . . ?
C00Z C00G H00G 119.1 . . ?
C00Z C00G C00V 121.8(6) . . ?
C014 C00I C00T 118.4(6) . . ?
C016 C00I C00T 121.8(6) . . ?
C016 C00I C014 119.8(6) . . ?
C00S C00J C00R 121.4(6) . . ?
C00S C00J C011 118.1(5) . . ?
C011 C00J C00R 120.4(6) . . ?
C00L C00K C00S 117.8(6) . . ?
C00L C00K C00V 121.3(5) . . ?
C00S C00K C00V 120.9(6) . . ?
C00K C00L H00L 119.2 . . ?
C00K C00L C010 121.6(6) . . ?
C010 C00L H00L 119.2 . . ?
C015 C00M C010 119.2(6) . . ?
C018 C00M C010 121.0(6) . . ?
C018 C00M C015 119.8(6) . . ?
C01A C00N C00O 119.8(6) . . ?
C01A C00N C01D 118.9(6) . . ?
C01D C00N C00O 121.3(6) . . ?
C01J C00O C00N 123.8(7) . . ?
C01J C00O C01K 116.8(6) . . ?
C01K C00O C00N 119.3(6) . . ?
C01B C00P C013 120.5(6) . . ?
C01F C00P C013 120.0(6) . . ?
C01F C00P C01B 119.5(6) . . ?
C00Z C00Q C01P 120.8(6) . . ?
C01O C00Q C00Z 119.0(6) . . ?
C01O C00Q C01P 120.2(6) . . ?
C00U C00R C00J 120.4(6) . . ?
C00U C00R C01I 119.2(6) . . ?
C01I C00R C00J 120.2(6) . . ?
C00J C00S C00K 121.9(6) . . ?
C00J C00S H00S 119.0 . . ?
C00K C00S H00S 119.0 . . ?
O005 C00T In01 57.4(3) . 4_576 ?
O005 C00T O009 119.7(6) . . ?
O005 C00T C00I 119.8(6) . . ?
O009 C00T In01 62.4(4) . 4_576 ?
O009 C00T C00I 120.5(6) . . ?
C00I C00T In01 176.1(5) . 4_576 ?
C00R C00U H00U 119.8 . . ?
C00R C00U C01B 120.3(6) . . ?
C01B C00U H00U 119.8 . . ?
C00G C00V C00K 122.2(5) . . ?
C01H C00V C00G 117.6(6) . . ?
C01H C00V C00K 120.2(6) . . ?
C012 C00W C017 121.3(6) . . ?
C01D C00W C012 117.4(6) . . ?
C01D C00W C017 121.3(6) . . ?
C022 N00X H00X 108.2 . . ?
C024 N00X H00X 108.2 . . ?
C024 N00X C022 113.2(9) . . ?
C025 N00X H00X 108.2 . . ?
C025 N00X C022 109.7(10) . . ?
C025 N00X C024 109.3(9) . . ?
C012 C00Y C019 120.6(6) . . ?
C012 C00Y C01A 119.4(7) . . ?
C01A C00Y C019 119.9(6) . . ?
C00G C00Z C00Q 119.6(6) . . ?
C00G C00Z H00Z 120.2 . . ?
C00Q C00Z H00Z 120.2 . . ?
C00L C010 C00M 120.8(6) . . ?
C011 C010 C00L 119.8(6) . . ?
C011 C010 C00M 119.4(6) . . ?
C00J C011 H011 119.8 . . ?
C010 C011 C00J 120.4(6) . . ?
C010 C011 H011 119.8 . . ?
C00W C012 H012 119.1 . . ?
C00Y C012 C00W 121.9(6) . . ?
C00Y C012 H012 119.1 . . ?
O006 C013 In01 64.0(3) . 1_455 ?
O006 C013 O007 119.7(6) . . ?
O006 C013 C00P 122.0(6) . . ?
O007 C013 In01 55.7(3) . 1_455 ?
O007 C013 C00P 118.3(6) . . ?
C00P C013 In01 173.3(5) . 1_455 ?
C00I C014 H014 119.7 . . ?
C015 C014 C00I 120.5(7) . . ?
C015 C014 H014 119.7 . . ?
C00M C015 H015 120.2 . . ?
C014 C015 C00M 119.7(6) . . ?
C014 C015 H015 120.2 . . ?
C00I C016 H016 120.0 . . ?
C00I C016 C018 120.1(7) . . ?
C018 C016 H016 120.0 . . ?
C01R C017 C00W 121.3(7) . . ?
C01X C017 C00W 122.3(6) . . ?
C01X C017 C01R 116.4(7) . . ?
C00M C018 H018 120.0 . . ?
C016 C018 C00M 120.0(7) . . ?
C016 C018 H018 120.0 . . ?
C01U C019 C00Y 122.5(6) . . ?
C01U C019 C01Y 115.5(7) . . ?
C01Y C019 C00Y 121.8(7) . . ?
C00N C01A C00Y 120.6(7) . . ?
C00N C01A H01A 119.7 . . ?
C00Y C01A H01A 119.7 . . ?
C00P C01B H01B 119.8 . . ?
C00U C01B C00P 120.4(6) . . ?
C00U C01B H01B 119.8 . . ?
C01T C01C C01M 121.5(7) . . ?
C01V C01C C01M 121.4(7) . . ?
C01V C01C C01T 117.1(7) . . ?
C00N C01D H01D 119.1 . . ?
C00W C01D C00N 121.7(6) . . ?
C00W C01D H01D 119.1 . . ?
C01L C01E C01Q 124.1(7) . . ?
C01L C01E C01W 118.0(7) . . ?
C01W C01E C01Q 117.9(8) . . ?
C00P C01F H01F 120.0 . . ?
C00P C01F C01I 120.1(6) . . ?
C01I C01F H01F 120.0 . . ?
C01S C01G C01N 120.5(7) . . ?
C01S C01G C01Z 120.4(7) . . ?
C01Z C01G C01N 119.0(7) . . ?
C00V C01H H01H 119.6 . . ?
C01O C01H C00V 120.8(7) . . ?
C01O C01H H01H 119.6 . . ?
C00R C01I C01F 120.3(6) . . ?
C00R C01I H01I 119.8 . . ?
C01F C01I H01I 119.8 . . ?
C00O C01J H01J 119.1 . . ?
C01L C01J C00O 121.7(7) . . ?
C01L C01J H01J 119.1 . . ?
C00O C01K H01K 119.2 . . ?
C01W C01K C00O 121.6(7) . . ?
C01W C01K H01K 119.2 . . ?
C01E C01L C01J 121.6(7) . . ?
C01E C01L H01L 119.2 . . ?
C01J C01L H01L 119.2 . . ?
O00B C01M In02 56.2(4) . 1_655 ?
O00B C01M O00C 117.5(7) . . ?
O00B C01M C01C 121.6(7) . . ?
O00C C01M In02 61.4(4) . 1_655 ?
O00C C01M C01C 120.9(6) . . ?
C01C C01M In02 176.4(6) . 1_655 ?
O00E C01N In02 59.6(4) . 4_675 ?
O00E C01N O00F 116.5(7) . . ?
O00E C01N C01G 122.9(7) . . ?
O00F C01N In02 56.9(4) . 4_675 ?
O00F C01N C01G 120.5(7) . . ?
C01G C01N In02 177.4(6) . 4_675 ?
C00Q C01O H01O 119.6 . . ?
C01H C01O C00Q 120.8(6) . . ?
C01H C01O H01O 119.6 . . ?
O008 C01P In01 62.2(3) . . ?
O008 C01P O00D 118.8(6) . . ?
O008 C01P C00Q 122.1(6) . . ?
O00D C01P In01 56.6(3) . . ?
O00D C01P C00Q 119.2(6) . . ?
C00Q C01P In01 175.3(5) . . ?
O00A C01Q O00H 123.2(7) . . ?
O00A C01Q C01E 116.4(8) . . ?
O00H C01Q C01E 120.3(7) . . ?
C017 C01R H01R 119.3 . . ?
C01T C01R C017 121.4(8) . . ?
C01T C01R H01R 119.3 . . ?
C01G C01S H01S 120.0 . . ?
C01G C01S C01U 120.0(7) . . ?
C01U C01S H01S 120.0 . . ?
C01C C01T H01T 119.4 . . ?
C01R C01T C01C 121.2(7) . . ?
C01R C01T H01T 119.4 . . ?
C019 C01U H01U 118.9 . . ?
C01S C01U C019 122.2(7) . . ?
C01S C01U H01U 118.9 . . ?
C01C C01V H01V 119.5 . . ?
C01C C01V C01X 121.1(8) . . ?
C01X C01V H01V 119.5 . . ?
C01E C01W H01W 120.1 . . ?
C01K C01W C01E 119.8(8) . . ?
C01K C01W H01W 120.1 . . ?
C017 C01X C01V 122.3(7) . . ?
C017 C01X H01X 118.8 . . ?
C01V C01X H01X 118.8 . . ?
C019 C01Y H01Y 119.0 . . ?
C01Z C01Y C019 121.9(8) . . ?
C01Z C01Y H01Y 119.0 . . ?
C01G C01Z C01Y 119.4(8) . . ?
C01G C01Z H01Z 120.3 . . ?
C01Y C01Z H01Z 120.3 . . ?
C026 N020 C02A 113.3(18) . . ?
C028 N020 C026 130(2) . . ?
C028 N020 C02A 116.9(13) . . ?
N00X C022 H02A 109.5 . . ?
N00X C022 H02B 109.5 . . ?
N00X C022 H02C 109.5 . . ?
H02A C022 H02B 109.5 . . ?
H02A C022 H02C 109.5 . . ?
H02B C022 H02C 109.5 . . ?
H02P N023 H02Q 107.5 . . ?
C027 N023 H02P 108.5 . . ?
C027 N023 H02Q 108.5 . . ?
C027 N023 C029 114.9(16) . . ?
C029 N023 H02P 108.5 . . ?
C029 N023 H02Q 108.5 . . ?
N00X C024 H02D 109.5 . . ?
N00X C024 H02E 109.5 . . ?
N00X C024 H02F 109.5 . . ?
H02D C024 H02E 109.5 . . ?
H02D C024 H02F 109.5 . . ?
H02E C024 H02F 109.5 . . ?
N00X C025 H02G 109.5 . . ?
N00X C025 H02H 109.5 . . ?
N00X C025 H02I 109.5 . . ?
H02G C025 H02H 109.5 . . ?
H02G C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
N020 C026 H02J 109.5 . . ?
N020 C026 H02K 109.5 . . ?
N020 C026 H02L 109.5 . . ?
H02J C026 H02K 109.5 . . ?
H02J C026 H02L 109.5 . . ?
H02K C026 H02L 109.5 . . ?
N023 C027 H02R 109.5 . . ?
N023 C027 H02S 109.5 . . ?
N023 C027 H02T 109.5 . . ?
H02R C027 H02S 109.5 . . ?
H02R C027 H02T 109.5 . . ?
H02S C027 H02T 109.5 . . ?
N020 C028 H028 116.2 . . ?
O021 C028 N020 128(2) . . ?
O021 C028 H028 116.2 . . ?
N023 C029 H02U 109.5 . . ?
N023 C029 H02V 109.5 . . ?
N023 C029 H02W 109.5 . . ?
H02U C029 H02V 109.5 . . ?
H02U C029 H02W 109.5 . . ?
H02V C029 H02W 109.5 . . ?
N020 C02A H02M 109.5 . . ?
N020 C02A H02N 109.5 . . ?
N020 C02A H02O 109.5 . . ?
H02M C02A H02N 109.5 . . ?
H02M C02A H02O 109.5 . . ?
H02N C02A H02O 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
