# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_c2_jh_csa_36_4_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1534624'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT041_c2_jh_csa_36_4_twin1_hklf4 
;
PROBLEM: Calc. and Reported SumFormula    Strings  Differ     Please Check
RESPONSE: It was not possible to determine the positions of the hydrogen atoms for the solvent water molecule. Hydrogens included in CIF formula for completion.
;
# Added during the CSD deposition process: Friday 24 February 2017 11:38 AM
# end Validation Reply Form

_audit_creation_date             2017-02-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H10 In N O6, H2O'
_chemical_formula_sum            'C11 H12 In N O7'
_chemical_formula_weight         385.04
_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'
In In -0.7276 1.3100 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_cell_length_a                   8.0483(8)
_cell_length_b                   7.2282(3)
_cell_length_c                   24.2472(18)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.708(8)
_cell_angle_gamma                90.0
_cell_volume                     1407.62(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2515
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.3350
_cell_measurement_theta_min      2.5340
_cell_oxdiff_angle_alpha         89.929(5)
_cell_oxdiff_angle_beta          93.685(6)
_cell_oxdiff_angle_gamma         90.019(6)
_cell_oxdiff_length_a            8.0487(6)
_cell_oxdiff_length_b            7.2310(5)
_cell_oxdiff_length_c            24.2358(16)
_cell_oxdiff_measurement_reflns_used 2515
_cell_oxdiff_volume              1407.62(17)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            3669
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.510
_diffrn_reflns_theta_min         2.536
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  15.00   1.00    5.00    --  -20.00 -68.00   0.00  125
  2  ω   -110.00  15.00   1.00    5.00    --  -20.00 -68.00 120.00  125
  3  ω   -110.00  15.00   1.00    5.00    --  -20.00 -68.00 240.00  125
  4  ω   -110.00  15.00   1.00    5.00    --  -20.00 -30.00  90.00  125
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0130581000
_diffrn_orient_matrix_UB_12      0.0727947000
_diffrn_orient_matrix_UB_13      0.0188266000
_diffrn_orient_matrix_UB_21      -0.0013247000
_diffrn_orient_matrix_UB_22      -0.0649949000
_diffrn_orient_matrix_UB_23      0.0219115000
_diffrn_orient_matrix_UB_31      0.0873275000
_diffrn_orient_matrix_UB_32      0.0099239000
_diffrn_orient_matrix_UB_33      0.0050536000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2809
_reflns_number_total             3669
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.691
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3669
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+36.7518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1993
_refine_special_details          
;
 Refined as a 2-component twin.
It was not possible to determine the positions of the hydrogen atoms for
the solvent water molecule. Hydrogens included in CIF formula for completion.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.570(3) 0.430(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
3. Shared sites
{C12A, C12}
4. Uiso/Uaniso restraints and constraints
Uanis(O19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C0AA) = Uanis(C18)
Uanis(C5) = Uanis(C4AA)
Uanis(N8) = Uanis(N1)
Uanis(C10) = Uanis(C10A)
Uanis(C15A) = Uanis(C15)
Uanis(O3) = Uanis(O14)
Uanis(C6AA) = Uanis(C6)
Uanis(C12A) = Uanis(C12)
5. Rigid body (RIGU) restrains
 C1AA, In1, O19, O2, C2AA, O4, C5AA, C3AA, N1, O3, N8, O14, C6, C6AA, C15A,
 C4AA, C5, C15, C10, C18, C0AA, C10A, C12, C12A, C7, O5, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O3)=Sof(O1AA)=Sof(C10A)=Sof(H10A)=Sof(C12A)=Sof(C0AA)=Sof(H0AA)=Sof(C5)=
 Sof(H5)=Sof(C6AA)=Sof(C15)=Sof(H15)=Sof(N8)=Sof(H8)=1-FVAR(1)
 Sof(C12)=Sof(C10)=Sof(H10)=Sof(C15A)=Sof(H15A)=Sof(C6)=Sof(C4AA)=Sof(H4AA)=
 Sof(C18)=Sof(H18)=Sof(N1)=Sof(H1)=Sof(O1)=Sof(O14)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C3AA(H3AA,H3AB), C5AA(H5AA,H5AB)
7.b Aromatic/amide H refined with riding coordinates:
 O19(H19), C10(H10), C15A(H15A), C4AA(H4AA), C18(H18), N1(H1), C10A(H10A),
 C0AA(H0AA), C5(H5), C15(H15), N8(H8)
7.c Fitted hexagon refined as free rotating group:
 C12(C10,C15A,C6,C4AA,C18), C10A(C12A,C0AA,C5,C6AA,C15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.50016(18) 0.10692(12) 0.25214(4) 0.0203(3) Uani 1 1 d . U . . .
O2 O 0.2501(15) 0.1993(15) 0.2647(5) 0.035(3) Uani 1 1 d . U . . .
O19 O 0.5681(12) 0.3540(12) 0.2159(4) 0.023(2) Uani 1 1 d . U . . .
H19 H 0.631450 0.350996 0.184179 0.028 Uiso 1 1 calc R . . . .
O4 O 0.2576(13) 0.5052(13) 0.2568(6) 0.035(3) Uani 1 1 d . U . . .
O5 O 0.4345(18) 0.4909(15) 0.6691(5) 0.048(4) Uani 1 1 d . U . . .
O6 O 0.4220(14) 0.8010(13) 0.6665(4) 0.031(3) Uani 1 1 d . U . . .
C7 C 0.4087(18) 0.6432(19) 0.6460(6) 0.024(3) Uani 1 1 d . U . . .
C12 C 0.3499(16) 0.6313(18) 0.5847(5) 0.030(3) Uani 0.627(17) 1 d . U P A 1
C10 C 0.309(3) 0.4593(15) 0.5620(7) 0.024(6) Uani 0.627(17) 1 d G U P A 1
H10 H 0.320126 0.351284 0.584225 0.029 Uiso 0.627(17) 1 calc R . P A 1
C15A C 0.253(3) 0.445(2) 0.5067(7) 0.032(4) Uani 0.627(17) 1 d G U P A 1
H15A H 0.225209 0.327787 0.491216 0.039 Uiso 0.627(17) 1 calc R . P A 1
C6 C 0.237(3) 0.603(3) 0.4742(5) 0.033(4) Uani 0.627(17) 1 d G U P A 1
C4AA C 0.278(3) 0.775(2) 0.4968(6) 0.037(5) Uani 0.627(17) 1 d G U P A 1
H4AA H 0.266930 0.883483 0.474579 0.044 Uiso 0.627(17) 1 calc R . P A 1
C18 C 0.334(2) 0.7894(15) 0.5521(6) 0.028(4) Uani 0.627(17) 1 d G U P A 1
H18 H 0.361848 0.906983 0.567588 0.034 Uiso 0.627(17) 1 calc R . P A 1
C2AA C 0.1888(16) 0.354(2) 0.2683(6) 0.023(3) Uani 1 1 d . U . . .
N1 N 0.163(4) 0.609(6) 0.4181(12) 0.029(7) Uani 0.627(17) 1 d . U P A 1
H1 H 0.156955 0.718776 0.402339 0.035 Uiso 0.627(17) 1 calc R . P A 1
O3 O 0.197(5) 0.327(5) 0.3963(19) 0.040(4) Uani 0.373(17) 1 d . U P A 2
C1AA C 0.102(2) 0.464(2) 0.3870(7) 0.038(3) Uani 1 1 d . U . . .
C3AA C 0.009(2) 0.516(2) 0.3349(6) 0.031(3) Uani 1 1 d . U . . .
H3AA H 0.053424 0.633800 0.321464 0.037 Uiso 1 1 calc R . . . .
H3AB H -0.109471 0.535911 0.342187 0.037 Uiso 1 1 calc R . . . .
C5AA C 0.0182(16) 0.370(2) 0.2899(6) 0.024(3) Uani 1 1 d . U . . .
H5AA H -0.014401 0.249044 0.304746 0.029 Uiso 1 1 calc R . . . .
H5AB H -0.062794 0.402165 0.258877 0.029 Uiso 1 1 calc R . . . .
O1 O 0.170(3) 0.959(4) 0.3631(11) 0.064(8) Uiso 0.627(17) 1 d . . P A -1
O1AA O -0.064(6) 0.956(6) 0.3818(18) 0.078(14) Uiso 0.373(17) 1 d . . P A -2
C10A C 0.351(6) 0.477(4) 0.5561(15) 0.024(6) Uani 0.373(17) 1 d . U P A 2
H10A H 0.404093 0.370908 0.572496 0.029 Uiso 0.373(17) 1 calc R . P A 2
C12A C 0.3499(16) 0.6313(18) 0.5847(5) 0.030(3) Uani 0.373(17) 1 d G U P A 2
C0AA C 0.248(5) 0.788(4) 0.5620(13) 0.028(4) Uani 0.373(17) 1 d G U P A 2
H0AA H 0.233278 0.896259 0.583420 0.034 Uiso 0.373(17) 1 calc R . P A 2
C5 C 0.175(4) 0.773(4) 0.5087(13) 0.037(5) Uani 0.373(17) 1 d G U P A 2
H5 H 0.114362 0.874858 0.492485 0.044 Uiso 0.373(17) 1 calc R . P A 2
C6AA C 0.189(5) 0.610(5) 0.4791(11) 0.033(4) Uani 0.373(17) 1 d G U P A 2
C15 C 0.278(6) 0.462(4) 0.5028(14) 0.032(4) Uani 0.373(17) 1 d G U P A 2
H15 H 0.287811 0.350308 0.482514 0.039 Uiso 0.373(17) 1 calc R . P A 2
N8 N 0.116(8) 0.603(10) 0.426(2) 0.029(7) Uani 0.373(17) 1 d . U P A 2
H8 H 0.070034 0.708271 0.414495 0.035 Uiso 0.373(17) 1 calc R . P A 2
O14 O 0.120(3) 0.296(3) 0.4006(10) 0.040(4) Uani 0.627(17) 1 d . U 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 O2 2.160(11) . ?
In1 O19 2.073(9) 2_645 ?
In1 O19 2.079(9) . ?
In1 O4 2.108(10) 2_645 ?
In1 O5 2.167(11) 4_565 ?
In1 O6 2.137(10) 3_666 ?
O2 C2AA 1.225(18) . ?
O19 H19 0.9500 . ?
O4 C2AA 1.266(17) . ?
O5 C7 1.246(17) . ?
O6 C7 1.247(16) . ?
C7 C12 1.533(17) . ?
C7 C12A 1.533(17) . ?
C12 C10 1.3900 . ?
C12 C18 1.3900 . ?
C10 H10 0.9500 . ?
C10 C15A 1.3900 . ?
C15A H15A 0.9500 . ?
C15A C6 1.3900 . ?
C6 C4AA 1.3900 . ?
C6 N1 1.45(3) . ?
C4AA H4AA 0.9500 . ?
C4AA C18 1.3900 . ?
C18 H18 0.9500 . ?
C2AA C5AA 1.506(18) . ?
N1 H1 0.8800 . ?
N1 C1AA 1.36(4) . ?
O3 C1AA 1.27(4) . ?
C1AA C3AA 1.47(2) . ?
C1AA N8 1.37(6) . ?
C1AA O14 1.27(3) . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C3AA C5AA 1.519(18) . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C10A H10A 0.9500 . ?
C10A C12A 1.32(4) . ?
C10A C15 1.3900 . ?
C12A C0AA 1.48(3) . ?
C0AA H0AA 0.9500 . ?
C0AA C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6AA 1.3900 . ?
C6AA C15 1.3900 . ?
C6AA N8 1.39(6) . ?
C15 H15 0.9500 . ?
N8 H8 0.8800 . ?

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
O2 In1 O5 93.3(5) . 4_565 ?
O19 In1 O2 93.8(4) . . ?
O19 In1 O2 87.0(4) 2_645 . ?
O19 In1 O19 176.9(2) 2_645 . ?
O19 In1 O4 89.2(4) . 2_645 ?
O19 In1 O4 90.0(4) 2_645 2_645 ?
O19 In1 O5 86.7(4) . 4_565 ?
O19 In1 O5 90.3(4) 2_645 4_565 ?
O19 In1 O6 93.1(4) . 3_666 ?
O19 In1 O6 89.9(4) 2_645 3_666 ?
O4 In1 O2 176.8(5) 2_645 . ?
O4 In1 O5 87.8(5) 2_645 4_565 ?
O4 In1 O6 89.2(5) 2_645 3_666 ?
O6 In1 O2 89.7(5) 3_666 . ?
O6 In1 O5 177.0(5) 3_666 4_565 ?
C2AA O2 In1 132.4(10) . . ?
In1 O19 In1 121.1(5) 2_655 . ?
In1 O19 H19 119.5 2_655 . ?
In1 O19 H19 119.5 . . ?
C2AA O4 In1 138.1(10) . 2_655 ?
C7 O5 In1 136.9(10) . 4_566 ?
C7 O6 In1 131.8(9) . 3_666 ?
O5 C7 O6 128.3(13) . . ?
O5 C7 C12 114.8(12) . . ?
O5 C7 C12A 114.8(12) . . ?
O6 C7 C12 116.8(12) . . ?
O6 C7 C12A 116.8(12) . . ?
C10 C12 C7 118.9(10) . . ?
C10 C12 C18 120.0 . . ?
C18 C12 C7 121.1(10) . . ?
C12 C10 H10 120.0 . . ?
C12 C10 C15A 120.0 . . ?
C15A C10 H10 120.0 . . ?
C10 C15A H15A 120.0 . . ?
C10 C15A C6 120.0 . . ?
C6 C15A H15A 120.0 . . ?
C15A C6 N1 125(2) . . ?
C4AA C6 C15A 120.0 . . ?
C4AA C6 N1 115(2) . . ?
C6 C4AA H4AA 120.0 . . ?
C6 C4AA C18 120.0 . . ?
C18 C4AA H4AA 120.0 . . ?
C12 C18 H18 120.0 . . ?
C4AA C18 C12 120.0 . . ?
C4AA C18 H18 120.0 . . ?
O2 C2AA O4 126.0(13) . . ?
O2 C2AA C5AA 118.6(14) . . ?
O4 C2AA C5AA 115.3(13) . . ?
C6 N1 H1 116.2 . . ?
C1AA N1 C6 128(3) . . ?
C1AA N1 H1 116.2 . . ?
N1 C1AA C3AA 115(2) . . ?
O3 C1AA C3AA 128(2) . . ?
O3 C1AA N8 115(4) . . ?
N8 C1AA C3AA 115(3) . . ?
O14 C1AA N1 124(2) . . ?
O14 C1AA C3AA 120.5(16) . . ?
C1AA C3AA H3AA 108.9 . . ?
C1AA C3AA H3AB 108.9 . . ?
C1AA C3AA C5AA 113.4(13) . . ?
H3AA C3AA H3AB 107.7 . . ?
C5AA C3AA H3AA 108.9 . . ?
C5AA C3AA H3AB 108.9 . . ?
C2AA C5AA C3AA 113.2(12) . . ?
C2AA C5AA H5AA 108.9 . . ?
C2AA C5AA H5AB 108.9 . . ?
C3AA C5AA H5AA 108.9 . . ?
C3AA C5AA H5AB 108.9 . . ?
H5AA C5AA H5AB 107.7 . . ?
C12A C10A H10A 118.7 . . ?
C12A C10A C15 122.5(13) . . ?
C15 C10A H10A 118.7 . . ?
C10A C12A C7 123.1(17) . . ?
C0AA C12A C7 116.4(16) . . ?
C0AA C12A C10A 118(2) . . ?
C12A C0AA H0AA 120.7 . . ?
C12A C0AA C5 118.5(14) . . ?
C5 C0AA H0AA 120.7 . . ?
C0AA C5 H5 120.0 . . ?
C0AA C5 C6AA 120.0 . . ?
C6AA C5 H5 120.0 . . ?
C5 C6AA N8 118(4) . . ?
C15 C6AA C5 120.0 . . ?
C15 C6AA N8 122(4) . . ?
C10A C15 H15 120.0 . . ?
C6AA C15 C10A 120.0 . . ?
C6AA C15 H15 120.0 . . ?
C1AA N8 C6AA 132(6) . . ?
C1AA N8 H8 113.8 . . ?
C6AA N8 H8 113.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O2 C2AA O4 12(3) . . . . ?
In1 O2 C2AA C5AA -166.2(10) . . . . ?
In1 O4 C2AA O2 -20(3) 2_655 . . . ?
In1 O4 C2AA C5AA 158.0(12) 2_655 . . . ?
In1 O5 C7 O6 4(3) 4_566 . . . ?
In1 O5 C7 C12 -175.0(11) 4_566 . . . ?
In1 O5 C7 C12A -175.0(11) 4_566 . . . ?
In1 O6 C7 O5 2(3) 3_666 . . . ?
In1 O6 C7 C12 -179.2(9) 3_666 . . . ?
In1 O6 C7 C12A -179.2(9) 3_666 . . . ?
O2 C2AA C5AA C3AA 131.1(15) . . . . ?
O4 C2AA C5AA C3AA -47.0(19) . . . . ?
O5 C7 C12 C10 8.4(19) . . . . ?
O5 C7 C12 C18 -172.8(14) . . . . ?
O5 C7 C12A C10A -10(4) . . . . ?
O5 C7 C12A C0AA 153(2) . . . . ?
O6 C7 C12 C10 -170.5(13) . . . . ?
O6 C7 C12 C18 8.4(19) . . . . ?
O6 C7 C12A C10A 171(3) . . . . ?
O6 C7 C12A C0AA -26(2) . . . . ?
C7 C12 C10 C15A 178.9(13) . . . . ?
C7 C12 C18 C4AA -178.9(13) . . . . ?
C7 C12A C0AA C5 -172.1(19) . . . . ?
C12 C10 C15A C6 0.0 . . . . ?
C10 C12 C18 C4AA 0.0 . . . . ?
C10 C15A C6 C4AA 0.0 . . . . ?
C10 C15A C6 N1 -173(2) . . . . ?
C15A C6 C4AA C18 0.0 . . . . ?
C15A C6 N1 C1AA -2(4) . . . . ?
C6 C4AA C18 C12 0.0 . . . . ?
C6 N1 C1AA C3AA 170(2) . . . . ?
C6 N1 C1AA O14 -10(5) . . . . ?
C4AA C6 N1 C1AA -175(2) . . . . ?
C18 C12 C10 C15A 0.0 . . . . ?
N1 C6 C4AA C18 174(2) . . . . ?
N1 C1AA C3AA C5AA 151(2) . . . . ?
O3 C1AA C3AA C5AA 7(4) . . . . ?
O3 C1AA N8 C6AA -16(8) . . . . ?
C1AA C3AA C5AA C2AA -69.1(19) . . . . ?
C3AA C1AA N8 C6AA 179(5) . . . . ?
C10A C12A C0AA C5 -8(5) . . . . ?
C12A C10A C15 C6AA -4(3) . . . . ?
C12A C0AA C5 C6AA 4(2) . . . . ?
C0AA C5 C6AA C15 0.0 . . . . ?
C0AA C5 C6AA N8 -179(5) . . . . ?
C5 C6AA C15 C10A 0.0 . . . . ?
C5 C6AA N8 C1AA -177(5) . . . . ?
C15 C10A C12A C7 171(2) . . . . ?
C15 C10A C12A C0AA 8(5) . . . . ?
C15 C6AA N8 C1AA 4(8) . . . . ?
N8 C1AA C3AA C5AA 171(3) . . . . ?
N8 C6AA C15 C10A 179(5) . . . . ?
O14 C1AA C3AA C5AA -29(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.125
_oxdiff_exptl_absorpt_empirical_full_min 0.882
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.570(3) 857 14685 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.430(3) 885 14685 nmt -0.9997 -0.0001 -0.0001 0.0000 -0.9993 -0.0001 0.3720
-0.0131 0.9991

_twin_special_details            
;
Component 2 rotated by 179.9927° 
 around [-0.00 -0.00 1.00] (reciprocal) or [0.18 -0.01 0.98] (direct)
;
####################################################################### 
# 
# 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_c1_jh_pdg_47_2_sq
_database_code_depnum_ccdc_archive 'CCDC 1534623'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-03-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_c1_jh_pdg_47_2_sq   
;
PROBLEM: D-H Without Acceptor       O003   --  H003   ...     Please Check
RESPONSE: Highly disordered solvent modelled with SQUEEZE, therefore D-H acceptor is missing from the structure model
;
# Added during the CSD deposition process: Friday 24 February 2017 11:25 AM
# end Validation Reply Form

_audit_creation_date             2017-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H11 In N2 O7'
_chemical_formula_sum            'C12 H11 In N2 O7'
_chemical_formula_weight         410.05
_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'
In In -0.7276 1.3100 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2372(4)
_cell_length_b                   10.1596(8)
_cell_length_c                   11.8645(8)
_cell_angle_alpha                77.815(7)
_cell_angle_beta                 78.748(5)
_cell_angle_gamma                85.773(5)
_cell_volume                     835.84(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.2950
_cell_measurement_theta_min      1.7790
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.1213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9533
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.787
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  15.00   1.00   60.00    --  -20.00 -68.00   0.00  125
  2  ω   -110.00  15.00   1.00   60.00    --  -20.00 -68.00 120.00  125
  3  ω   -110.00  15.00   1.00   60.00    --  -20.00 -68.00 240.00  125
  4  ω   -110.00  15.00   1.00   60.00    --  -20.00 -30.00  90.00  125
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0419325000
_diffrn_orient_matrix_UB_12      -0.0258361000
_diffrn_orient_matrix_UB_13      0.0590596000
_diffrn_orient_matrix_UB_21      0.0024566000
_diffrn_orient_matrix_UB_22      -0.0653833000
_diffrn_orient_matrix_UB_23      -0.0126075000
_diffrn_orient_matrix_UB_31      0.0907355000
_diffrn_orient_matrix_UB_32      -0.0128420000
_diffrn_orient_matrix_UB_33      0.0150043000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2077
_reflns_number_total             3415
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.31
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.580
_refine_diff_density_min         -1.411
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0894P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1809
_refine_special_details          
;
Highly disordered solvent modelled with SQUEEZE. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O003) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3. Rigid body (RIGU) restrains
 C00G, C00K, O007, O005
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C00C(H00B,H00C), C00G(H00E,H00F)
4.b Aromatic/amide H refined with riding coordinates:
 O003(H003), N006(H006), N00A(H00A), C00D(H00D), C00I(H00I), C00J(H00J),
 C00M(H00M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In01 In 0.0000 0.0000 1.0000 0.0268(3) Uani 1 2 d S T P . .
In02 In 0.5000 0.0000 1.0000 0.0263(3) Uani 1 2 d S T P . .
O003 O 0.2231(8) -0.0202(6) 1.0913(5) 0.0275(14) Uani 1 1 d . U . . .
H003 H 0.1984 -0.0386 1.1747 0.033 Uiso 1 1 calc R . . . .
O004 O 0.5355(8) 0.1013(6) 0.6400(5) 0.0298(15) Uani 1 1 d . . . . .
O005 O 1.8617(8) 0.1351(8) 0.1122(6) 0.0436(18) Uani 1 1 d . U . . .
N006 N 1.4758(9) 0.1877(7) 0.3421(6) 0.0249(17) Uani 1 1 d . . . . .
H006 H 1.4272 0.1077 0.3684 0.030 Uiso 1 1 calc R . . . .
O007 O 1.5503(8) 0.1165(6) 0.1270(5) 0.0293(14) Uani 1 1 d . U . . .
O008 O 0.1310(9) 0.1599(7) 0.8652(6) 0.0458(19) Uani 1 1 d . . . . .
O009 O 0.4310(9) 0.1813(6) 0.8813(5) 0.0329(15) Uani 1 1 d . . . . .
N00A N 0.5078(9) 0.3212(7) 0.6527(6) 0.0261(17) Uani 1 1 d . . . . .
H00A H 0.5633 0.3989 0.6360 0.031 Uiso 1 1 calc R . . . .
O00B O 1.4337(9) 0.4126(6) 0.3356(6) 0.0401(18) Uani 1 1 d . . . . .
C00C C 0.3134(12) 0.3114(9) 0.7162(8) 0.030(2) Uani 1 1 d . . . . .
H00B H 0.2330 0.2872 0.6656 0.036 Uiso 1 1 calc R . . . .
H00C H 0.2680 0.4006 0.7337 0.036 Uiso 1 1 calc R . . . .
C00D C 0.9398(12) 0.1356(9) 0.5743(7) 0.026(2) Uani 1 1 d . . . . .
H00D H 0.9061 0.0536 0.6278 0.032 Uiso 1 1 calc R . . . .
C00E C 0.2927(11) 0.2088(8) 0.8290(8) 0.024(2) Uani 1 1 d . . . . .
C00F C 1.1741(12) 0.2710(9) 0.4340(8) 0.026(2) Uani 1 1 d . . . . .
C00G C 1.6659(11) 0.1991(9) 0.2729(8) 0.029(2) Uani 1 1 d . U . . .
H00E H 1.7550 0.1498 0.3219 0.035 Uiso 1 1 calc R . . . .
H00F H 1.6987 0.2952 0.2527 0.035 Uiso 1 1 calc R . . . .
C00H C 0.8039(12) 0.2372(8) 0.5560(7) 0.0241(19) Uani 1 1 d . . . . .
C00I C 1.0374(12) 0.3743(9) 0.4154(8) 0.028(2) Uani 1 1 d . . . . .
H00I H 1.0706 0.4564 0.3620 0.034 Uiso 1 1 calc R . . . .
C00J C 0.8523(12) 0.3562(9) 0.4756(8) 0.030(2) Uani 1 1 d . . . . .
H00J H 0.7589 0.4253 0.4616 0.036 Uiso 1 1 calc R . . . .
C00K C 1.6934(11) 0.1459(9) 0.1613(8) 0.029(2) Uani 1 1 d . U . . .
C00L C 0.6023(12) 0.2138(9) 0.6195(7) 0.0254(19) Uani 1 1 d . . . . .
C00M C 1.1271(12) 0.1526(9) 0.5144(7) 0.028(2) Uani 1 1 d . . . . .
H00M H 1.2205 0.0837 0.5290 0.033 Uiso 1 1 calc R . . . .
C00O C 1.3738(12) 0.2976(9) 0.3662(8) 0.029(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In01 O003 2.089(6) . ?
In01 O003 2.089(6) 2_557 ?
In01 O005 2.170(6) 2_756 ?
In01 O005 2.170(6) 1_356 ?
In01 O008 2.153(7) 2_557 ?
In01 O008 2.153(7) . ?
In02 O003 2.086(6) . ?
In02 O003 2.086(6) 2_657 ?
In02 O007 2.198(6) 2_756 ?
In02 O007 2.198(6) 1_456 ?
In02 O009 2.161(6) 2_657 ?
In02 O009 2.161(6) . ?
O003 H003 0.9500 . ?
O004 C00L 1.232(10) . ?
O005 In01 2.170(6) 1_754 ?
O005 C00K 1.251(10) . ?
N006 H006 0.8800 . ?
N006 C00G 1.457(10) . ?
N006 C00O 1.344(10) . ?
O007 In02 2.198(6) 1_654 ?
O007 C00K 1.261(10) . ?
O008 C00E 1.265(10) . ?
O009 C00E 1.262(10) . ?
N00A H00A 0.8800 . ?
N00A C00C 1.461(10) . ?
N00A C00L 1.333(10) . ?
O00B C00O 1.232(10) . ?
C00C H00B 0.9900 . ?
C00C H00C 0.9900 . ?
C00C C00E 1.501(12) . ?
C00D H00D 0.9500 . ?
C00D C00H 1.385(11) . ?
C00D C00M 1.407(11) . ?
C00F C00I 1.401(12) . ?
C00F C00M 1.386(12) . ?
C00F C00O 1.523(12) . ?
C00G H00E 0.9900 . ?
C00G H00F 0.9900 . ?
C00G C00K 1.506(12) . ?
C00H C00J 1.393(11) . ?
C00H C00L 1.517(11) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.394(11) . ?
C00J H00J 0.9500 . ?
C00M H00M 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
O003 In01 O003 180.0 . 2_557 ?
O003 In01 O005 87.6(2) 2_557 2_756 ?
O003 In01 O005 87.6(2) . 1_356 ?
O003 In01 O005 92.4(2) . 2_756 ?
O003 In01 O005 92.4(2) 2_557 1_356 ?
O003 In01 O008 87.2(2) . 2_557 ?
O003 In01 O008 87.2(2) 2_557 . ?
O003 In01 O008 92.8(2) . . ?
O003 In01 O008 92.8(2) 2_557 2_557 ?
O005 In01 O005 180.0(3) 1_356 2_756 ?
O008 In01 O005 93.9(3) 2_557 2_756 ?
O008 In01 O005 86.1(3) 2_557 1_356 ?
O008 In01 O005 93.9(3) . 1_356 ?
O008 In01 O005 86.1(3) . 2_756 ?
O008 In01 O008 180.0(3) 2_557 . ?
O003 In02 O003 180.0 2_657 . ?
O003 In02 O007 87.8(2) . 1_456 ?
O003 In02 O007 92.2(2) . 2_756 ?
O003 In02 O007 87.8(2) 2_657 2_756 ?
O003 In02 O007 92.2(2) 2_657 1_456 ?
O003 In02 O009 93.0(2) . . ?
O003 In02 O009 93.0(2) 2_657 2_657 ?
O003 In02 O009 87.0(2) 2_657 . ?
O003 In02 O009 87.0(2) . 2_657 ?
O007 In02 O007 180.0 1_456 2_756 ?
O009 In02 O007 88.4(2) . 2_756 ?
O009 In02 O007 91.6(2) 2_657 2_756 ?
O009 In02 O007 88.4(2) 2_657 1_456 ?
O009 In02 O007 91.6(2) . 1_456 ?
O009 In02 O009 180.0 2_657 . ?
In01 O003 H003 119.9 . . ?
In02 O003 In01 120.2(3) . . ?
In02 O003 H003 119.9 . . ?
C00K O005 In01 131.1(6) . 1_754 ?
C00G N006 H006 119.5 . . ?
C00O N006 H006 119.5 . . ?
C00O N006 C00G 120.9(7) . . ?
C00K O007 In02 135.4(5) . 1_654 ?
C00E O008 In01 137.8(6) . . ?
C00E O009 In02 130.0(6) . . ?
C00C N00A H00A 119.6 . . ?
C00L N00A H00A 119.6 . . ?
C00L N00A C00C 120.9(7) . . ?
N00A C00C H00B 109.0 . . ?
N00A C00C H00C 109.0 . . ?
N00A C00C C00E 112.8(7) . . ?
H00B C00C H00C 107.8 . . ?
C00E C00C H00B 109.0 . . ?
C00E C00C H00C 109.0 . . ?
C00H C00D H00D 119.7 . . ?
C00H C00D C00M 120.7(8) . . ?
C00M C00D H00D 119.7 . . ?
O008 C00E C00C 115.2(7) . . ?
O009 C00E O008 125.5(9) . . ?
O009 C00E C00C 119.3(8) . . ?
C00I C00F C00O 117.2(8) . . ?
C00M C00F C00I 120.2(8) . . ?
C00M C00F C00O 122.6(8) . . ?
N006 C00G H00E 108.6 . . ?
N006 C00G H00F 108.6 . . ?
N006 C00G C00K 114.8(7) . . ?
H00E C00G H00F 107.5 . . ?
C00K C00G H00E 108.6 . . ?
C00K C00G H00F 108.6 . . ?
C00D C00H C00J 119.7(8) . . ?
C00D C00H C00L 119.2(7) . . ?
C00J C00H C00L 121.0(8) . . ?
C00F C00I H00I 120.1 . . ?
C00J C00I C00F 119.8(8) . . ?
C00J C00I H00I 120.1 . . ?
C00H C00J C00I 120.3(8) . . ?
C00H C00J H00J 119.9 . . ?
C00I C00J H00J 119.9 . . ?
O005 C00K O007 126.7(9) . . ?
O005 C00K C00G 114.6(8) . . ?
O007 C00K C00G 118.7(7) . . ?
O004 C00L N00A 123.7(8) . . ?
O004 C00L C00H 120.8(7) . . ?
N00A C00L C00H 115.5(7) . . ?
C00D C00M H00M 120.3 . . ?
C00F C00M C00D 119.4(8) . . ?
C00F C00M H00M 120.3 . . ?
N006 C00O C00F 115.1(8) . . ?
O00B C00O N006 123.5(8) . . ?
O00B C00O C00F 121.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.354
_oxdiff_exptl_absorpt_empirical_full_min 0.811
