# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_test_new_rered_a
_database_code_depnum_ccdc_archive 'CCDC 1417097'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_audit_creation_date             2015-08-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Cp2Co]3[In3(BTC)4]'
_chemical_formula_moiety         'C12 H4 In O8, C10 H10 Co'
_chemical_formula_sum            'C22 H14 Co In O8'
_chemical_formula_weight         580.08
_chemical_absolute_configuration ?
_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 0.0030 0.0010 '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'
Co Co 0.3540 0.9120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7640 1.2230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y+1/4, -x+3/4, -z+1/4'
'-x, -y+1/2, z'
'-y+1/4, x+1/4, -z+3/4'
'-x+1/4, z+1/4, -y+3/4'
'x, -y, -z+1/2'
'-x+3/4, -z+1/4, y+1/4'
'-z+3/4, -y+1/4, x+1/4'
'-x+1/2, y, -z'
'z+1/4, -y+3/4, -x+1/4'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-y+3/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
'x+1/4, -z+3/4, -y+1/4'
'x+1/4, z+1/4, y+1/4'
'-z+1/4, y+1/4, -x+3/4'
'z+1/4, y+1/4, x+1/4'
'x+1/2, y+1/2, z+1/2'
'y+3/4, -x+5/4, -z+3/4'
'-x+1/2, -y+1, z+1/2'
'-y+3/4, x+3/4, -z+5/4'
'-x+3/4, z+3/4, -y+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+5/4, -z+3/4, y+3/4'
'-z+5/4, -y+3/4, x+3/4'
'-x+1, y+1/2, -z+1/2'
'z+3/4, -y+5/4, -x+3/4'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+5/4, -x+3/4, z+3/4'
'y+3/4, x+3/4, z+3/4'
'x+3/4, -z+5/4, -y+3/4'
'x+3/4, z+3/4, y+3/4'
'-z+3/4, y+3/4, -x+5/4'
'z+3/4, y+3/4, x+3/4'

_cell_length_a                   20.44700(10)
_cell_length_b                   20.44700(10)
_cell_length_c                   20.44700(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8548.48(13)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_min  0.88042
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            47182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.572
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_source                   ?
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1916
_reflns_number_total             2012
_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.

Poor data to parameter ratio due to modelling of highly 
disordered cation. DFIX and RIGU restraints used in order 
to model cation. Long H-bonds included to highlight 
shortest cation-framework distances.
;
_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  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Flack x determined using 852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.046(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2012
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.171
_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)+(0.0868P)²+2.6458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1197
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1B-Co00
 2.03 with sigma of 0.02
 C1C-Co00
 2.03 with sigma of 0.02
 C1A-Co00
 2.03 with sigma of 0.02
 C1-Co00
 2.03 with sigma of 0.02
 C1D-Co00
 2.03 with sigma of 0.02
 C7-Co00
 2.03 with sigma of 0.02
 C3-Co00
 2.03 with sigma of 0.02
 C1AA-Co00
 2.03 with sigma of 0.02
 C2A-Co00
 2.03 with sigma of 0.02
 C2-Co00
 2.03 with sigma of 0.02
 C1D-C2A
 3.27 with sigma of 0.02
 C1C-C1AA
 3.27 with sigma of 0.02
 C1B-C3
 3.27 with sigma of 0.02
 C1A-C7
 3.27 with sigma of 0.02
 C1-C2
 3.27 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1A, Co00, C2, C2A, C7, C1, C1AA, C1D, C3, C1B, C1C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Fixed Sof: Co00(0.25) C2(0.25) H2(0.25) C2A(0.25) H2A(0.25) C1AA(0.25)
 H1AA(0.25) C3(0.25) H3(0.25) C7(0.25) H7(0.25) C1C(0.25) H1C(0.25) C1D(0.25)
 H1D(0.25) C1(0.25) H1(0.25) C1A(0.25) H1A(0.25) C1B(0.25) H1B(0.25)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C2A(H2A), C1AA(H1AA), C1C(H1C), C1D(H1D), C1(H1), C1A(H1A)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C7(H7), C1B(H1B)
5.c Fitted pentagon refined as free rotating group:
 C2(C2A,C1AA,C3,C7), C1C(C1D,C1,C1A,C1B)
;
_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 0.7500 0.3750 0.5000 0.0361(2) Uani 1 4 d S T P . .
O2 O 0.69486(19) 0.33408(19) 0.4191(2) 0.0449(8) Uani 1 1 d . . . . .
O4 O 0.78645(18) 0.27963(19) 0.4375(2) 0.0469(7) Uani 1 1 d . . . . .
C6 C 0.7353(2) 0.2881(2) 0.4055(2) 0.0419(9) Uani 1 1 d . . . . .
C4 C 0.7190(2) 0.2445(3) 0.3488(2) 0.0409(8) Uani 1 1 d . . . . .
C5 C 0.7585(2) 0.1902(2) 0.3350(2) 0.0426(9) Uani 1 1 d . . . . .
H5 H 0.7938 0.1803 0.3618 0.051 Uiso 1 1 calc R . . . .
Co00 Co 0.7188(5) 0.4721(4) 0.2395(3) 0.130(3) Uani 0.25 1 d D U . A -1
C2 C 0.8016(12) 0.5024(15) 0.2018(12) 0.123(14) Uani 0.25 1 d D U . A -1
H2 H 0.8088 0.5441 0.1793 0.147 Uiso 0.25 1 calc R . . A -1
C2A C 0.8064(11) 0.4916(14) 0.2703(12) 0.132(15) Uani 0.25 1 d DG U . A -1
H2A H 0.8180 0.5244 0.3032 0.159 Uiso 0.25 1 calc R . . A -1
C1AA C 0.7921(13) 0.4248(14) 0.2825(12) 0.127(16) Uani 0.25 1 d DG U . A -1
H1AA H 0.7906 0.4037 0.3256 0.152 Uiso 0.25 1 calc R . . A -1
C3 C 0.7785(13) 0.3942(12) 0.2217(17) 0.104(11) Uani 0.25 1 d DG U . A -1
H3 H 0.7677 0.3505 0.2155 0.125 Uiso 0.25 1 calc R . . A -1
C7 C 0.7844(12) 0.4422(18) 0.1718(10) 0.118(14) Uani 0.25 1 d DG U . A -1
H7 H 0.7781 0.4353 0.1273 0.142 Uiso 0.25 1 calc R . . A -1
C1C C 0.6504(18) 0.502(2) 0.3013(13) 0.17(2) Uani 0.25 1 d D U . A -1
H1C H 0.6571 0.5128 0.3475 0.207 Uiso 0.25 1 calc R . . A -1
C1D C 0.6550(16) 0.5456(17) 0.2477(16) 0.18(2) Uani 0.25 1 d DG U . A -1
H1D H 0.6659 0.5922 0.2503 0.211 Uiso 0.25 1 calc R . . A -1
C1 C 0.6418(16) 0.510(3) 0.1896(13) 0.19(2) Uani 0.25 1 d DG U . A -1
H1 H 0.6430 0.5274 0.1450 0.224 Uiso 0.25 1 calc R . . A -1
C1A C 0.6290(12) 0.444(3) 0.207(3) 0.22(3) Uani 0.25 1 d DG U . A -1
H1A H 0.6200 0.4080 0.1770 0.264 Uiso 0.25 1 calc R . . A -1
C1B C 0.6344(17) 0.439(2) 0.276(3) 0.19(3) Uani 0.25 1 d DG U . A -1
H1B H 0.6284 0.4011 0.3009 0.233 Uiso 0.25 1 calc R . . 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 2.169(4) 9_656 ?
In1 O2 2.170(4) . ?
In1 O2 2.169(4) 10_556 ?
In1 O2 2.170(4) 32_554 ?
In1 O4 2.448(4) . ?
In1 O4 2.448(4) 9_656 ?
In1 O4 2.448(4) 10_556 ?
In1 O4 2.448(4) 32_554 ?
In1 C6 2.643(5) . ?
In1 C6 2.643(5) 9_656 ?
In1 C6 2.643(5) 32_554 ?
In1 C6 2.643(5) 10_556 ?
O2 C6 1.283(6) . ?
O4 C6 1.245(6) . ?
C6 C4 1.500(6) . ?
C4 C5 1.392(6) 41_545 ?
C4 C5 1.401(7) . ?
C5 C4 1.392(6) 42 ?
C5 H5 0.9300 . ?
Co00 C2 1.961(18) . ?
Co00 C2A 1.940(18) . ?
Co00 C1AA 1.990(17) . ?
Co00 C3 2.040(18) . ?
Co00 C7 2.023(18) . ?
Co00 C1C 1.980(18) . ?
Co00 C1D 1.997(19) . ?
Co00 C1 2.03(2) . ?
Co00 C1A 2.03(2) . ?
Co00 C1B 2.002(19) . ?
C2 H2 0.9800 . ?
C2 C2A 1.4200 . ?
C2 C7 1.4200 . ?
C2A H2A 0.9800 . ?
C2A C1AA 1.4200 . ?
C1AA H1AA 0.9800 . ?
C1AA C3 1.4200 . ?
C3 H3 0.9300 . ?
C3 C7 1.4200 . ?
C7 H7 0.9300 . ?
C1C H1C 0.9800 . ?
C1C C1D 1.4200 . ?
C1C C1B 1.4200 . ?
C1D H1D 0.9800 . ?
C1D C1 1.4200 . ?
C1 H1 0.9800 . ?
C1 C1A 1.4200 . ?
C1A H1A 0.9800 . ?
C1A C1B 1.4200 . ?
C1B H1B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 In1 O2 98.55(7) 9_656 10_556 ?
O2 In1 O2 134.6(2) 10_556 32_554 ?
O2 In1 O2 98.55(7) 9_656 32_554 ?
O2 In1 O2 134.6(2) 9_656 . ?
O2 In1 O2 98.55(7) 10_556 . ?
O2 In1 O2 98.55(7) . 32_554 ?
O2 In1 O4 78.68(14) . 10_556 ?
O2 In1 O4 144.16(15) 32_554 9_656 ?
O2 In1 O4 78.68(14) 10_556 9_656 ?
O2 In1 O4 78.68(14) 9_656 32_554 ?
O2 In1 O4 56.83(13) 10_556 10_556 ?
O2 In1 O4 144.16(15) . 32_554 ?
O2 In1 O4 86.14(16) 32_554 10_556 ?
O2 In1 O4 86.14(16) 9_656 . ?
O2 In1 O4 86.14(16) 10_556 32_554 ?
O2 In1 O4 144.16(15) 10_556 . ?
O2 In1 O4 56.83(13) 32_554 32_554 ?
O2 In1 O4 56.83(13) . . ?
O2 In1 O4 86.14(16) . 9_656 ?
O2 In1 O4 78.68(14) 32_554 . ?
O2 In1 O4 144.16(15) 9_656 10_556 ?
O2 In1 O4 56.83(13) 9_656 9_656 ?
O2 In1 C6 110.94(16) 9_656 . ?
O2 In1 C6 123.57(16) 9_656 10_556 ?
O2 In1 C6 88.02(14) 10_556 9_656 ?
O2 In1 C6 123.57(16) 10_556 . ?
O2 In1 C6 88.03(14) . 10_556 ?
O2 In1 C6 28.85(14) . . ?
O2 In1 C6 123.57(16) 32_554 9_656 ?
O2 In1 C6 88.02(14) 32_554 . ?
O2 In1 C6 28.85(14) 10_556 10_556 ?
O2 In1 C6 88.02(14) 9_656 32_554 ?
O2 In1 C6 110.94(16) 32_554 10_556 ?
O2 In1 C6 110.94(16) 10_556 32_554 ?
O2 In1 C6 110.94(16) . 9_656 ?
O2 In1 C6 123.57(16) . 32_554 ?
O2 In1 C6 28.85(14) 32_554 32_554 ?
O2 In1 C6 28.85(14) 9_656 9_656 ?
O4 In1 O4 129.40(13) . 32_554 ?
O4 In1 O4 129.40(13) 32_554 9_656 ?
O4 In1 O4 129.40(13) 10_556 9_656 ?
O4 In1 O4 74.4(2) 10_556 32_554 ?
O4 In1 O4 129.40(13) . 10_556 ?
O4 In1 O4 74.4(2) . 9_656 ?
O4 In1 C6 104.70(15) . 32_554 ?
O4 In1 C6 144.84(14) 32_554 . ?
O4 In1 C6 79.15(15) 32_554 10_556 ?
O4 In1 C6 79.15(15) 10_556 32_554 ?
O4 In1 C6 27.99(14) 10_556 10_556 ?
O4 In1 C6 79.15(15) . 9_656 ?
O4 In1 C6 104.70(15) 9_656 10_556 ?
O4 In1 C6 104.70(15) 32_554 9_656 ?
O4 In1 C6 144.84(14) 9_656 32_554 ?
O4 In1 C6 27.99(14) 32_554 32_554 ?
O4 In1 C6 144.84(14) 10_556 9_656 ?
O4 In1 C6 27.98(14) . . ?
O4 In1 C6 27.99(14) 9_656 9_656 ?
O4 In1 C6 104.70(15) 10_556 . ?
O4 In1 C6 144.84(14) . 10_556 ?
O4 In1 C6 79.15(15) 9_656 . ?
C6 In1 C6 116.87(12) . 10_556 ?
C6 In1 C6 95.5(2) 32_554 10_556 ?
C6 In1 C6 116.87(12) . 32_554 ?
C6 In1 C6 95.5(2) . 9_656 ?
C6 In1 C6 116.87(12) 32_554 9_656 ?
C6 In1 C6 116.87(12) 10_556 9_656 ?
C6 O2 In1 96.5(3) . . ?
C6 O4 In1 84.7(3) . . ?
O2 C6 In1 54.7(2) . . ?
O2 C6 C4 117.4(4) . . ?
O4 C6 In1 67.3(3) . . ?
O4 C6 O2 121.9(5) . . ?
O4 C6 C4 120.7(4) . . ?
C4 C6 In1 172.0(4) . . ?
C5 C4 C6 119.9(4) . . ?
C5 C4 C6 119.8(5) 41_545 . ?
C5 C4 C5 120.3(5) 41_545 . ?
C4 C5 C4 119.7(5) 42 . ?
C4 C5 H5 120.2 42 . ?
C4 C5 H5 120.2 . . ?
C2 Co00 C1AA 71.1(4) . . ?
C2 Co00 C3 70.1(4) . . ?
C2 Co00 C7 41.7(3) . . ?
C2 Co00 C1C 139.8(18) . . ?
C2 Co00 C1D 111.1(13) . . ?
C2 Co00 C1 110.6(14) . . ?
C2 Co00 C1A 137.9(19) . . ?
C2 Co00 C1B 178.4(18) . . ?
C2A Co00 C2 42.7(4) . . ?
C2A Co00 C1AA 42.3(3) . . ?
C2A Co00 C3 70.5(4) . . ?
C2A Co00 C7 70.8(4) . . ?
C2A Co00 C1C 112.4(14) . . ?
C2A Co00 C1D 114.9(12) . . ?
C2A Co00 C1 143.2(19) . . ?
C2A Co00 C1A 175.5(16) . . ?
C2A Co00 C1B 138(2) . . ?
C1AA Co00 C3 41.2(3) . . ?
C1AA Co00 C7 69.9(4) . . ?
C1AA Co00 C1D 145.2(13) . . ?
C1AA Co00 C1 173.0(17) . . ?
C1AA Co00 C1A 133(2) . . ?
C1AA Co00 C1B 108.6(16) . . ?
C7 Co00 C3 40.9(3) . . ?
C7 Co00 C1 106.6(10) . . ?
C7 Co00 C1A 107.0(12) . . ?
C1C Co00 C1AA 113.5(9) . . ?
C1C Co00 C3 140.8(13) . . ?
C1C Co00 C7 176.4(10) . . ?
C1C Co00 C1D 41.8(3) . . ?
C1C Co00 C1 69.9(4) . . ?
C1C Co00 C1A 69.9(4) . . ?
C1C Co00 C1B 41.8(4) . . ?
C1D Co00 C3 173.6(13) . . ?
C1D Co00 C7 136.0(13) . . ?
C1D Co00 C1 41.3(4) . . ?
C1D Co00 C1A 69.5(5) . . ?
C1D Co00 C1B 70.1(4) . . ?
C1 Co00 C3 132.3(15) . . ?
C1 Co00 C1A 40.9(4) . . ?
C1A Co00 C3 105.2(13) . . ?
C1B Co00 C3 108.6(11) . . ?
C1B Co00 C7 136.6(17) . . ?
C1B Co00 C1 69.5(5) . . ?
C1B Co00 C1A 41.2(4) . . ?
Co00 C2 H2 126.0 . . ?
C2A C2 Co00 67.9(7) . . ?
C2A C2 H2 126.0 . . ?
C7 C2 Co00 71.5(7) . . ?
C7 C2 H2 126.0 . . ?
C7 C2 C2A 108.0 . . ?
Co00 C2A H2A 126.0 . . ?
C2 C2A Co00 69.4(7) . . ?
C2 C2A H2A 126.0 . . ?
C2 C2A C1AA 108.0 . . ?
C1AA C2A Co00 70.7(7) . . ?
C1AA C2A H2A 126.0 . . ?
Co00 C1AA H1AA 126.0 . . ?
C2A C1AA Co00 66.9(7) . . ?
C2A C1AA H1AA 126.0 . . ?
C3 C1AA Co00 71.3(7) . . ?
C3 C1AA C2A 108.0 . . ?
C3 C1AA H1AA 126.0 . . ?
Co00 C3 H3 129.2 . . ?
C1AA C3 Co00 67.5(7) . . ?
C1AA C3 H3 126.0 . . ?
C7 C3 Co00 68.9(7) . . ?
C7 C3 C1AA 108.0 . . ?
C7 C3 H3 126.0 . . ?
Co00 C7 H7 128.5 . . ?
C2 C7 Co00 66.8(7) . . ?
C2 C7 H7 126.0 . . ?
C3 C7 Co00 70.2(7) . . ?
C3 C7 C2 108.0 . . ?
C3 C7 H7 126.0 . . ?
Co00 C1C H1C 126.0 . . ?
C1D C1C Co00 69.7(8) . . ?
C1D C1C H1C 126.0 . . ?
C1B C1C Co00 69.9(8) . . ?
C1B C1C H1C 126.0 . . ?
C1B C1C C1D 108.0 . . ?
Co00 C1D H1D 126.0 . . ?
C1C C1D Co00 68.4(8) . . ?
C1C C1D H1D 126.0 . . ?
C1 C1D Co00 70.6(8) . . ?
C1 C1D C1C 108.0 . . ?
C1 C1D H1D 126.0 . . ?
Co00 C1 H1 126.0 . . ?
C1D C1 Co00 68.1(7) . . ?
C1D C1 H1 126.0 . . ?
C1A C1 Co00 69.6(8) . . ?
C1A C1 C1D 108.0 . . ?
C1A C1 H1 126.0 . . ?
Co00 C1A H1A 126.0 . . ?
C1 C1A Co00 69.4(8) . . ?
C1 C1A H1A 126.0 . . ?
C1B C1A Co00 68.2(7) . . ?
C1B C1A C1 108.0 . . ?
C1B C1A H1A 126.0 . . ?
Co00 C1B H1B 126.7 . . ?
C1C C1B Co00 68.3(7) . . ?
C1C C1B H1B 126.0 . . ?
C1A C1B Co00 70.6(8) . . ?
C1A C1B C1C 108.0 . . ?
C1A C1B H1B 126.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O2 0.98 2.71 3.49(2) 136.8 23_655
C1AA H1AA O2 0.98 2.59 3.42(2) 142.6 32_554
C1C H1C O4 0.98 2.60 3.46(3) 146.5 10_556
C1 H1 O4 0.98 2.40 3.29(3) 151.3 24_554

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 C6 O4 1.2(6) . . . . ?
In1 O2 C6 C4 -178.6(4) . . . . ?
In1 O4 C6 O2 -1.0(5) . . . . ?
In1 O4 C6 C4 178.8(4) . . . . ?
O2 C6 C4 C5 5.9(7) . . . 41_545 ?
O2 C6 C4 C5 -174.6(5) . . . . ?
O4 C6 C4 C5 5.6(8) . . . . ?
O4 C6 C4 C5 -173.9(5) . . . 41_545 ?
C6 C4 C5 C4 -177.7(3) . . . 42 ?
C5 C4 C5 C4 1.8(10) 41_545 . . 42 ?
Co00 C2 C2A C1AA 60.5(7) . . . . ?
Co00 C2 C7 C3 -58.2(7) . . . . ?
Co00 C2A C1AA C3 59.7(7) . . . . ?
Co00 C1AA C3 C7 57.0(7) . . . . ?
Co00 C3 C7 C2 56.1(7) . . . . ?
Co00 C1C C1D C1 59.7(8) . . . . ?
Co00 C1C C1B C1A -59.6(8) . . . . ?
Co00 C1D C1 C1A 58.4(7) . . . . ?
Co00 C1 C1A C1B 57.4(7) . . . . ?
Co00 C1A C1B C1C 58.2(7) . . . . ?
C2 C2A C1AA Co00 -59.7(7) . . . . ?
C2 C2A C1AA C3 0.0 . . . . ?
C2A C2 C7 Co00 58.2(7) . . . . ?
C2A C2 C7 C3 0.0 . . . . ?
C2A C1AA C3 Co00 -57.0(7) . . . . ?
C2A C1AA C3 C7 0.0 . . . . ?
C1AA C3 C7 Co00 -56.1(7) . . . . ?
C1AA C3 C7 C2 0.0 . . . . ?
C7 C2 C2A Co00 -60.5(7) . . . . ?
C7 C2 C2A C1AA 0.0 . . . . ?
C1C C1D C1 Co00 -58.4(8) . . . . ?
C1C C1D C1 C1A 0.0 . . . . ?
C1D C1C C1B Co00 59.6(8) . . . . ?
C1D C1C C1B C1A 0.0 . . . . ?
C1D C1 C1A Co00 -57.4(7) . . . . ?
C1D C1 C1A C1B 0.0 . . . . ?
C1 C1A C1B Co00 -58.2(7) . . . . ?
C1 C1A C1B C1C 0.0 . . . . ?
C1B C1C C1D Co00 -59.7(8) . . . . ?
C1B C1C C1D C1 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
####################################################################### 
# 
# 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_c4_aga_cob_tea_3d_2
_database_code_depnum_ccdc_archive 'CCDC 1417098'
_audit_update_record             
;
2015-08-05 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_audit_creation_date             2015-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        '[(Cp2Co)x(TEA)3-x][In3(BTC)4]'
_chemical_formula_moiety         'C12 H4 In O8, 0.282(Co)'
_chemical_formula_sum            'C12 H4 Co0.28 In O8'
_chemical_formula_weight         407.57
_chemical_absolute_configuration ?
_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'
Co Co 0.3494 0.9721 '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'
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      cubic
_space_group_IT_number           220
_space_group_name_H-M_alt        'I -4 3 d'
_space_group_name_Hall           'I -4bd 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'

_cell_length_a                   20.4031(2)
_cell_length_b                   20.4031(2)
_cell_length_c                   20.4031(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8493.6(3)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    8801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8880
_cell_measurement_theta_min      2.8060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.012
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2359
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12923
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.863
_diffrn_reflns_theta_min         2.824
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -110.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000    0.0000 125

#__ type_ start__ end____ width___ exp.time_
  2 omega -110.00 -107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.0000  -68.0000  120.0000 3
;
_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_UB_11      -0.0217787000
_diffrn_orient_matrix_UB_12      -0.0094666000
_diffrn_orient_matrix_UB_13      -0.0253709000
_diffrn_orient_matrix_UB_21      -0.0078534000
_diffrn_orient_matrix_UB_22      -0.0289718000
_diffrn_orient_matrix_UB_23      0.0175554000
_diffrn_orient_matrix_UB_31      -0.0259273000
_diffrn_orient_matrix_UB_32      0.0167226000
_diffrn_orient_matrix_UB_33      0.0160296000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1585
_reflns_number_total             1686
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.80
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.672
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 
;
 Flack x determined using 689 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.243
_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)+(0.1157P)²+42.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2013
_refine_special_details          
;
 Isolated Co assigned to large peak in the Fourier difference map.
 This was attributed to the presence of cobaltocenium through 
 cation exchange. The bound Cp rings are disordered and cannot 
 be modelled. Large solvent accessible voids are present in the 
 structure, containing disordered cation an solvent molecules. 
 However, the locations of discrete cation and solvent moleulces
 could not be determined. Low calculated density due to lack of
 solvent and cation molecules in the model.  
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007)
;
_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
In01 In 0.6250 0.0000 0.7500 0.0302(4) Uani 1 4 d S T P . .
O002 O 0.5859(4) -0.0540(4) 0.6678(4) 0.0408(17) Uani 1 1 d . . . . .
O004 O 0.5319(4) 0.0364(4) 0.6865(5) 0.0478(19) Uani 1 1 d . . . . .
C005 C 0.5393(5) -0.0148(5) 0.6548(6) 0.043(2) Uani 1 1 d . . . . .
C006 C 0.4955(7) -0.0309(6) 0.5983(6) 0.046(2) Uani 1 1 d . . . . .
C007 C 0.4431(6) 0.0097(6) 0.5836(6) 0.049(3) Uani 1 1 d . . . . .
H007 H 0.4354 0.0467 0.6091 0.059 Uiso 1 1 calc R . . . .
Co1 Co 0.7500 -0.1250 0.5000 0.063(5) Uani 0.282(19) 4 d S T 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 2.159(7) . ?
In01 O002 2.159(7) 19_655 ?
In01 O002 2.159(7) 28_446 ?
In01 O002 2.159(7) 42_535 ?
In01 O004 2.417(8) 19_655 ?
In01 O004 2.418(8) . ?
In01 O004 2.417(8) 42_535 ?
In01 O004 2.417(8) 28_446 ?
In01 C005 2.631(11) . ?
In01 C005 2.631(11) 42_535 ?
In01 C005 2.631(11) 28_446 ?
In01 C005 2.631(11) 19_655 ?
O002 C005 1.270(13) . ?
O004 C005 1.239(13) . ?
C005 C006 1.496(14) . ?
C006 C007 1.397(15) 11_556 ?
C006 C007 1.385(16) . ?
C007 C006 1.397(15) 8_645 ?
C007 H007 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O002 In01 O002 136.6(4) . 28_446 ?
O002 In01 O002 97.84(15) 28_446 42_535 ?
O002 In01 O002 97.84(15) . 42_535 ?
O002 In01 O002 97.84(15) . 19_655 ?
O002 In01 O002 97.84(15) 28_446 19_655 ?
O002 In01 O002 136.6(4) 19_655 42_535 ?
O002 In01 O004 143.4(3) 19_655 28_446 ?
O002 In01 O004 143.4(3) 42_535 . ?
O002 In01 O004 88.2(3) 28_446 . ?
O002 In01 O004 77.2(3) . 42_535 ?
O002 In01 O004 56.6(3) 28_446 28_446 ?
O002 In01 O004 88.2(3) 19_655 42_535 ?
O002 In01 O004 77.2(3) 42_535 28_446 ?
O002 In01 O004 143.4(3) . 19_655 ?
O002 In01 O004 143.4(3) 28_446 42_535 ?
O002 In01 O004 77.2(3) 28_446 19_655 ?
O002 In01 O004 56.6(3) 42_535 42_535 ?
O002 In01 O004 56.6(3) 19_655 19_655 ?
O002 In01 O004 77.2(3) 19_655 . ?
O002 In01 O004 88.2(3) 42_535 19_655 ?
O002 In01 O004 88.2(3) . 28_446 ?
O002 In01 O004 56.6(3) . . ?
O002 In01 C005 28.7(3) . . ?
O002 In01 C005 28.7(3) 28_446 28_446 ?
O002 In01 C005 122.2(4) 28_446 42_535 ?
O002 In01 C005 112.7(3) 28_446 . ?
O002 In01 C005 87.6(3) 42_535 28_446 ?
O002 In01 C005 87.6(3) 19_655 . ?
O002 In01 C005 28.7(3) 42_535 42_535 ?
O002 In01 C005 122.2(4) 42_535 . ?
O002 In01 C005 122.2(4) 19_655 28_446 ?
O002 In01 C005 122.2(4) . 19_655 ?
O002 In01 C005 87.6(3) . 42_535 ?
O002 In01 C005 87.6(3) 28_446 19_655 ?
O002 In01 C005 112.7(3) 19_655 42_535 ?
O002 In01 C005 28.7(3) 19_655 19_655 ?
O002 In01 C005 112.7(3) . 28_446 ?
O002 In01 C005 112.7(3) 42_535 19_655 ?
O004 In01 O004 76.4(5) 19_655 42_535 ?
O004 In01 O004 128.2(3) 42_535 . ?
O004 In01 O004 128.2(3) 19_655 . ?
O004 In01 O004 128.2(3) 28_446 42_535 ?
O004 In01 O004 128.2(3) 19_655 28_446 ?
O004 In01 O004 76.4(5) 28_446 . ?
O004 In01 C005 28.0(3) 19_655 19_655 ?
O004 In01 C005 103.5(3) 42_535 . ?
O004 In01 C005 28.0(3) 42_535 42_535 ?
O004 In01 C005 144.2(4) 28_446 19_655 ?
O004 In01 C005 80.7(4) 19_655 42_535 ?
O004 In01 C005 144.2(4) 19_655 . ?
O004 In01 C005 103.5(3) . 19_655 ?
O004 In01 C005 103.5(3) 19_655 28_446 ?
O004 In01 C005 28.0(3) . . ?
O004 In01 C005 28.0(3) 28_446 28_446 ?
O004 In01 C005 103.5(3) 28_446 42_535 ?
O004 In01 C005 144.2(4) 42_535 28_446 ?
O004 In01 C005 144.2(4) . 42_535 ?
O004 In01 C005 80.7(4) . 28_446 ?
O004 In01 C005 80.7(4) 28_446 . ?
O004 In01 C005 80.7(4) 42_535 19_655 ?
C005 In01 C005 116.2(3) 19_655 28_446 ?
C005 In01 C005 96.7(5) . 28_446 ?
C005 In01 C005 116.2(3) 28_446 42_535 ?
C005 In01 C005 116.2(3) . 42_535 ?
C005 In01 C005 116.2(3) . 19_655 ?
C005 In01 C005 96.7(5) 19_655 42_535 ?
C005 O002 In01 96.8(6) . . ?
C005 O004 In01 85.6(7) . . ?
O002 C005 In01 54.6(5) . . ?
O002 C005 C006 118.0(9) . . ?
O004 C005 In01 66.4(6) . . ?
O004 C005 O002 120.9(10) . . ?
O004 C005 C006 121.0(10) . . ?
C006 C005 In01 172.6(8) . . ?
C007 C006 C005 119.7(9) . . ?
C007 C006 C005 120.8(10) 11_556 . ?
C007 C006 C007 119.4(11) . 11_556 ?
C006 C007 C006 120.5(11) . 8_645 ?
C006 C007 H007 119.7 . . ?
C006 C007 H007 119.7 8_645 . ?

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 C005 O004 2.1(14) . . . . ?
In01 O002 C005 C006 179.5(10) . . . . ?
In01 O004 C005 O002 -1.9(12) . . . . ?
In01 O004 C005 C006 -179.2(12) . . . . ?
O002 C005 C006 C007 -7(2) . . . 11_556 ?
O002 C005 C006 C007 178.3(13) . . . . ?
O004 C005 C006 C007 170.7(13) . . . 11_556 ?
O004 C005 C006 C007 -4(2) . . . . ?
C005 C006 C007 C006 179.9(9) . . . 8_645 ?
C007 C006 C007 C006 5(3) 11_556 . . 8_645 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
