#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:56:51 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180405 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/74/7207493.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7207493
loop_
_publ_author_name
'Gu, Ja-Min'
'Kim, Sung-Jin'
'Kim, Youngmee'
'Huh, Seong'
_publ_section_title
;
 Structural isomerism of an anionic nanoporous In-MOF with interpenetrated
 diamond-like topology
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1819
_journal_paper_doi               10.1039/c2ce06538j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C56 H32 In2 O16'
_chemical_formula_weight         1190.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.088(3)
_cell_length_b                   39.262(5)
_cell_length_c                   41.133(5)
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.33
_cell_measurement_theta_min      2.27
_cell_volume                     37286(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.1565
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            50211
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octagon
_exptl_crystal_F_000             9504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.982
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0686
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1060P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                2975
_reflns_number_total             9114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06538j.txt
_cod_data_source_block           In-MOF+AO_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7207493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In1 In 0.1250 0.490528(15) 0.1250 0.0569(3) Uani 1 2 d S
In2 In 0.8750 0.3750 0.139063(15) 0.0624(3) Uani 1 2 d S
O11 O 0.1375(2) 0.45049(13) 0.08550(12) 0.0859(17) Uani 1 1 d .
O12 O 0.0508(2) 0.46450(12) 0.09992(11) 0.0710(14) Uani 1 1 d .
O13 O -0.1356(3) 0.27883(16) -0.08316(14) 0.102(2) Uani 1 1 d .
O14 O -0.0500(3) 0.26976(14) -0.10280(13) 0.0962(19) Uani 1 1 d .
C11 C 0.0834(4) 0.44766(18) 0.08239(18) 0.063(2) Uani 1 1 d .
C12 C 0.0609(4) 0.42398(18) 0.05759(18) 0.071(2) Uani 1 1 d .
C13 C 0.0954(4) 0.4111(2) 0.0318(2) 0.116(3) Uani 1 1 d .
H13 H 0.1336 0.4183 0.0298 0.140 Uiso 1 1 calc R
C14 C 0.0734(4) 0.3881(2) 0.0098(2) 0.117(4) Uani 1 1 d .
H14 H 0.0977 0.3787 -0.0059 0.140 Uiso 1 1 calc R
C15 C 0.0147(4) 0.3787(2) 0.01054(18) 0.079(2) Uani 1 1 d .
C16 C -0.0193(4) 0.39179(19) 0.0350(2) 0.086(3) Uani 1 1 d .
H16 H -0.0580 0.3854 0.0361 0.104 Uiso 1 1 calc R
C17 C 0.0026(4) 0.41463(19) 0.05817(17) 0.079(2) Uani 1 1 d .
H17 H -0.0218 0.4236 0.0740 0.095 Uiso 1 1 calc R
C18 C -0.0106(4) 0.3542(2) -0.01307(19) 0.078(2) Uani 1 1 d .
C19 C -0.0644(5) 0.3463(3) -0.0139(3) 0.159(5) Uani 1 1 d .
H19 H -0.0890 0.3565 0.0012 0.190 Uiso 1 1 calc R
C110 C -0.0880(5) 0.3238(3) -0.0356(3) 0.169(6) Uani 1 1 d .
H110 H -0.1273 0.3187 -0.0342 0.202 Uiso 1 1 calc R
C111 C -0.0568(5) 0.3091(2) -0.0584(2) 0.083(3) Uani 1 1 d .
C112 C 0.0007(6) 0.3147(3) -0.0567(2) 0.150(5) Uani 1 1 d .
H112 H 0.0255 0.3032 -0.0708 0.180 Uiso 1 1 calc R
C113 C 0.0228(5) 0.3372(3) -0.0344(2) 0.160(5) Uani 1 1 d .
H113 H 0.0626 0.3409 -0.0341 0.192 Uiso 1 1 calc R
C114 C -0.0821(5) 0.2843(2) -0.0835(2) 0.081(3) Uani 1 1 d .
O21 O 0.7938(2) 0.39944(14) 0.11578(12) 0.0818(17) Uani 1 1 d .
O22 O 0.8789(3) 0.41514(14) 0.10028(12) 0.0989(18) Uani 1 1 d .
O23 O 0.6931(2) 0.59520(12) -0.08641(12) 0.0815(16) Uani 1 1 d .
O24 O 0.6063(3) 0.58573(14) -0.06869(13) 0.0911(19) Uani 1 1 d .
C21 C 0.8228(5) 0.4173(2) 0.0986(2) 0.079(3) Uani 1 1 d .
C22 C 0.7995(4) 0.4421(2) 0.07430(19) 0.080(2) Uani 1 1 d .
C23 C 0.7411(4) 0.4437(2) 0.0697(2) 0.096(3) Uani 1 1 d .
H23 H 0.7162 0.4299 0.0816 0.115 Uiso 1 1 calc R
C24 C 0.7197(4) 0.4660(2) 0.0472(2) 0.106(3) Uani 1 1 d .
H24 H 0.6797 0.4669 0.0446 0.127 Uiso 1 1 calc R
C25 C 0.7525(4) 0.4869(2) 0.0283(2) 0.079(2) Uani 1 1 d .
C26 C 0.8111(5) 0.4855(3) 0.0328(2) 0.135(4) Uani 1 1 d .
H26 H 0.8352 0.4998 0.0209 0.163 Uiso 1 1 calc R
C27 C 0.8357(4) 0.4620(3) 0.0559(2) 0.134(4) Uani 1 1 d .
H27 H 0.8757 0.4603 0.0584 0.161 Uiso 1 1 calc R
C28 C 0.7280(4) 0.5111(2) 0.00344(19) 0.085(3) Uani 1 1 d .
C29 C 0.6714(4) 0.5222(2) 0.0055(2) 0.119(4) Uani 1 1 d .
H29 H 0.6479 0.5146 0.0224 0.142 Uiso 1 1 calc R
C210 C 0.6497(4) 0.5445(2) -0.0172(2) 0.121(4) Uani 1 1 d .
H210 H 0.6115 0.5517 -0.0155 0.145 Uiso 1 1 calc R
C211 C 0.6838(4) 0.5563(2) -0.04270(18) 0.076(2) Uani 1 1 d .
C212 C 0.7400(4) 0.5463(2) -0.04411(19) 0.088(3) Uani 1 1 d .
H212 H 0.7637 0.5545 -0.0607 0.106 Uiso 1 1 calc R
C213 C 0.7626(4) 0.52407(19) -0.0210(2) 0.089(3) Uani 1 1 d .
H213 H 0.8014 0.5179 -0.0221 0.107 Uiso 1 1 calc R
C214 C 0.6600(5) 0.5802(2) -0.0670(2) 0.077(2) Uani 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O12 In1 O12 125.9(2) . 11_454
O12 In1 O14 128.87(19) . 18_665
O12 In1 O14 80.4(2) 11_454 18_665
O12 In1 O14 80.4(2) . 20_566
O12 In1 O14 128.86(19) 11_454 20_566
O14 In1 O14 119.2(3) 18_665 20_566
O12 In1 O11 57.02(17) . .
O12 In1 O11 85.24(18) 11_454 .
O14 In1 O11 88.0(2) 18_665 .
O14 In1 O11 137.1(2) 20_566 .
O12 In1 O11 85.23(18) . 11_454
O12 In1 O11 57.02(17) 11_454 11_454
O14 In1 O11 137.1(2) 18_665 11_454
O14 In1 O11 88.0(2) 20_566 11_454
O11 In1 O11 92.8(3) . 11_454
O12 In1 O13 136.3(2) . 20_566
O12 In1 O13 82.7(2) 11_454 20_566
O14 In1 O13 83.6(2) 18_665 20_566
O14 In1 O13 56.6(2) 20_566 20_566
O11 In1 O13 166.3(2) . 20_566
O11 In1 O13 86.0(2) 11_454 20_566
O12 In1 O13 82.7(2) . 18_665
O12 In1 O13 136.3(2) 11_454 18_665
O14 In1 O13 56.6(2) 18_665 18_665
O14 In1 O13 83.6(2) 20_566 18_665
O11 In1 O13 86.0(2) . 18_665
O11 In1 O13 166.3(2) 11_454 18_665
O13 In1 O13 98.3(3) 20_566 18_665
O12 In1 C11 28.15(19) . .
O12 In1 C11 107.2(2) 11_454 .
O14 In1 C11 109.7(2) 18_665 .
O14 In1 C11 108.4(3) 20_566 .
O11 In1 C11 28.87(19) . .
O11 In1 C11 89.26(19) 11_454 .
O13 In1 C11 164.3(3) 20_566 .
O13 In1 C11 83.1(2) 18_665 .
O12 In1 C11 107.2(2) . 11_454
O12 In1 C11 28.15(19) 11_454 11_454
O14 In1 C11 108.4(3) 18_665 11_454
O14 In1 C11 109.7(2) 20_566 11_454
O11 In1 C11 89.26(19) . 11_454
O11 In1 C11 28.87(19) 11_454 11_454
O13 In1 C11 83.1(2) 20_566 11_454
O13 In1 C11 164.3(3) 18_665 11_454
C11 In1 C11 99.8(3) . 11_454
O12 In1 C114 106.7(3) . 18_665
O12 In1 C114 108.1(3) 11_454 18_665
O14 In1 C114 28.0(2) 18_665 18_665
O14 In1 C114 102.7(3) 20_566 18_665
O11 In1 C114 86.5(2) . 18_665
O11 In1 C114 165.0(3) 11_454 18_665
O13 In1 C114 91.1(2) 20_566 18_665
O13 In1 C114 28.6(2) 18_665 18_665
C11 In1 C114 97.1(3) . 18_665
C11 In1 C114 136.2(3) 11_454 18_665
O12 In1 C114 108.1(3) . 20_566
O12 In1 C114 106.7(3) 11_454 20_566
O14 In1 C114 102.7(3) 18_665 20_566
O14 In1 C114 28.0(2) 20_566 20_566
O11 In1 C114 165.0(3) . 20_566
O11 In1 C114 86.5(2) 11_454 20_566
O13 In1 C114 28.6(2) 20_566 20_566
O13 In1 C114 91.1(2) 18_665 20_566
C11 In1 C114 136.2(3) . 20_566
C11 In1 C114 97.1(3) 11_454 20_566
C114 In1 C114 97.9(4) 18_665 20_566
O23 In2 O23 125.5(3) 19_666 32_656
O23 In2 O22 136.6(2) 19_666 2_655
O23 In2 O22 85.6(2) 32_656 2_655
O23 In2 O22 85.6(2) 19_666 .
O23 In2 O22 136.6(2) 32_656 .
O22 In2 O22 89.4(3) 2_655 .
O23 In2 O21 80.3(2) 19_666 2_655
O23 In2 O21 123.2(2) 32_656 2_655
O22 In2 O21 56.44(19) 2_655 2_655
O22 In2 O21 87.9(2) . 2_655
O23 In2 O21 123.2(2) 19_666 .
O23 In2 O21 80.3(2) 32_656 .
O22 In2 O21 87.9(2) 2_655 .
O22 In2 O21 56.45(19) . .
O21 In2 O21 131.1(2) 2_655 .
O23 In2 O24 56.45(18) 19_666 19_666
O23 In2 O24 83.1(2) 32_656 19_666
O22 In2 O24 166.8(2) 2_655 19_666
O22 In2 O24 94.1(2) . 19_666
O21 In2 O24 136.3(2) 2_655 19_666
O21 In2 O24 83.45(19) . 19_666
O23 In2 O24 83.1(2) 19_666 32_656
O23 In2 O24 56.45(18) 32_656 32_656
O22 In2 O24 94.1(2) 2_655 32_656
O22 In2 O24 166.8(2) . 32_656
O21 In2 O24 83.46(19) 2_655 32_656
O21 In2 O24 136.3(2) . 32_656
O24 In2 O24 85.3(3) 19_666 32_656
O23 In2 C21 106.3(2) 19_666 .
O23 In2 C21 107.2(3) 32_656 .
O22 In2 C21 88.6(2) 2_655 .
O22 In2 C21 29.5(2) . .
O21 In2 C21 111.7(2) 2_655 .
O21 In2 C21 27.0(2) . .
O24 In2 C21 88.3(2) 19_666 .
O24 In2 C21 163.1(3) 32_656 .
O23 In2 C21 107.2(3) 19_666 2_655
O23 In2 C21 106.3(2) 32_656 2_655
O22 In2 C21 29.5(2) 2_655 2_655
O22 In2 C21 88.6(2) . 2_655
O21 In2 C21 27.0(2) 2_655 2_655
O21 In2 C21 111.7(2) . 2_655
O24 In2 C21 163.1(3) 19_666 2_655
O24 In2 C21 88.3(2) 32_656 2_655
C21 In2 C21 101.9(4) . 2_655
O23 In2 C214 28.0(2) 19_666 19_666
O23 In2 C214 105.0(3) 32_656 19_666
O22 In2 C214 164.5(3) 2_655 19_666
O22 In2 C214 90.4(2) . 19_666
O21 In2 C214 108.1(3) 2_655 19_666
O21 In2 C214 104.7(3) . 19_666
O24 In2 C214 28.4(2) 19_666 19_666
O24 In2 C214 82.86(19) 32_656 19_666
C21 In2 C214 98.7(3) . 19_666
C21 In2 C214 135.1(4) 2_655 19_666
O23 In2 C214 105.0(3) 19_666 32_656
O23 In2 C214 28.0(2) 32_656 32_656
O22 In2 C214 90.4(2) 2_655 32_656
O22 In2 C214 164.5(3) . 32_656
O21 In2 C214 104.8(3) 2_655 32_656
O21 In2 C214 108.1(3) . 32_656
O24 In2 C214 82.85(19) 19_666 32_656
O24 In2 C214 28.4(2) 32_656 32_656
C21 In2 C214 135.1(4) . 32_656
C21 In2 C214 98.7(3) 2_655 32_656
C214 In2 C214 93.9(4) 19_666 32_656
C11 O11 In1 90.4(4) . .
C11 O12 In1 92.7(5) . .
C114 O13 In1 90.0(5) . 30
C114 O14 In1 92.0(6) . 30
O12 C11 O11 119.8(7) . .
O12 C11 C12 121.8(8) . .
O11 C11 C12 118.3(8) . .
O12 C11 In1 59.2(4) . .
O11 C11 In1 60.7(4) . .
C12 C11 In1 178.3(6) . .
C17 C12 C13 117.4(7) . .
C17 C12 C11 119.6(7) . .
C13 C12 C11 122.9(8) . .
C14 C13 C12 121.2(8) . .
C14 C13 H13 119.4 . .
C12 C13 H13 119.4 . .
C13 C14 C15 121.0(8) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
C16 C15 C14 117.9(7) . .
C16 C15 C18 119.6(9) . .
C14 C15 C18 122.4(8) . .
C15 C16 C17 122.0(8) . .
C15 C16 H16 119.0 . .
C17 C16 H16 119.0 . .
C12 C17 C16 120.3(7) . .
C12 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C19 C18 C113 114.7(8) . .
C19 C18 C15 123.8(9) . .
C113 C18 C15 121.4(9) . .
C18 C19 C110 123.9(10) . .
C18 C19 H19 118.0 . .
C110 C19 H19 118.0 . .
C111 C110 C19 122.0(10) . .
C111 C110 H110 119.0 . .
C19 C110 H110 119.0 . .
C110 C111 C112 115.7(9) . .
C110 C111 C114 123.2(10) . .
C112 C111 C114 120.8(9) . .
C111 C112 C113 120.3(10) . .
C111 C112 H112 119.9 . .
C113 C112 H112 119.9 . .
C18 C113 C112 122.9(10) . .
C18 C113 H113 118.6 . .
C112 C113 H113 118.6 . .
O14 C114 O13 121.5(9) . .
O14 C114 C111 120.0(10) . .
O13 C114 C111 118.5(9) . .
O14 C114 In1 60.0(5) . 30
O13 C114 In1 61.4(5) . 30
C111 C114 In1 178.3(6) . 30
C21 O21 In2 92.0(6) . .
C21 O22 In2 92.5(5) . .
C214 O23 In2 96.1(5) . 27_565
C214 O24 In2 88.5(5) . 27_565
O21 C21 O22 119.0(8) . .
O21 C21 C22 125.0(10) . .
O22 C21 C22 115.9(9) . .
O21 C21 In2 61.0(5) . .
O22 C21 In2 58.0(4) . .
C22 C21 In2 173.9(8) . .
C23 C22 C27 120.0(8) . .
C23 C22 C21 118.7(8) . .
C27 C22 C21 121.3(10) . .
C22 C23 C24 118.9(8) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C25 C24 C23 125.0(9) . .
C25 C24 H24 117.5 . .
C23 C24 H24 117.5 . .
C24 C25 C26 116.6(8) . .
C24 C25 C28 124.1(9) . .
C26 C25 C28 119.3(8) . .
C25 C26 C27 120.4(9) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C22 C27 C26 119.2(9) . .
C22 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C29 C28 C213 118.3(8) . .
C29 C28 C25 120.9(8) . .
C213 C28 C25 120.7(9) . .
C210 C29 C28 120.4(9) . .
C210 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C210 C211 121.3(9) . .
C29 C210 H210 119.4 . .
C211 C210 H210 119.4 . .
C212 C211 C210 118.5(8) . .
C212 C211 C214 120.6(8) . .
C210 C211 C214 120.9(9) . .
C211 C212 C213 120.7(8) . .
C211 C212 H212 119.6 . .
C213 C212 H212 119.6 . .
C28 C213 C212 120.8(8) . .
C28 C213 H213 119.6 . .
C212 C213 H213 119.6 . .
O23 C214 O24 119.0(8) . .
O23 C214 C211 120.2(9) . .
O24 C214 C211 120.8(9) . .
O23 C214 In2 55.9(4) . 27_565
O24 C214 In2 63.1(5) . 27_565
C211 C214 In2 175.9(8) . 27_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O12 2.246(5) .
In1 O12 2.246(5) 11_454
In1 O14 2.269(5) 18_665
In1 O14 2.269(5) 20_566
In1 O11 2.279(5) .
In1 O11 2.279(5) 11_454
In1 O13 2.299(5) 20_566
In1 O13 2.299(5) 18_665
In1 C11 2.613(7) .
In1 C11 2.613(7) 11_454
In1 C114 2.617(9) 18_665
In1 C114 2.617(9) 20_566
In2 O23 2.205(5) 19_666
In2 O23 2.205(5) 32_656
In2 O22 2.244(5) 2_655
In2 O22 2.244(5) .
In2 O21 2.313(5) 2_655
In2 O21 2.313(5) .
In2 O24 2.363(5) 19_666
In2 O24 2.363(5) 32_656
In2 C21 2.643(9) .
In2 C21 2.643(9) 2_655
In2 C214 2.648(9) 19_666
In2 C214 2.648(9) 32_656
O11 C11 1.262(8) .
O12 C11 1.234(8) .
O13 C114 1.253(10) .
O13 In1 2.299(5) 30
O14 C114 1.228(9) .
O14 In1 2.269(5) 30
C11 C12 1.475(9) .
C12 C17 1.394(9) .
C12 C13 1.420(10) .
C13 C14 1.376(10) .
C13 H13 0.9300 .
C14 C15 1.404(10) .
C14 H14 0.9300 .
C15 C16 1.376(9) .
C15 C18 1.485(10) .
C16 C17 1.404(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.282(11) .
C18 C113 1.346(11) .
C19 C110 1.371(11) .
C19 H19 0.9300 .
C110 C111 1.314(11) .
C110 H110 0.9300 .
C111 C112 1.347(12) .
C111 C114 1.535(11) .
C112 C113 1.373(11) .
C112 H112 0.9300 .
C113 H113 0.9300 .
C114 In1 2.617(9) 30
O21 C21 1.199(9) .
O22 C21 1.302(9) .
O23 C214 1.252(9) .
O23 In2 2.205(5) 27_565
O24 C214 1.261(9) .
O24 In2 2.363(5) 27_565
C21 C22 1.494(10) .
C22 C23 1.363(10) .
C22 C27 1.373(11) .
C23 C24 1.364(10) .
C23 H23 0.9300 .
C24 C25 1.361(10) .
C24 H24 0.9300 .
C25 C26 1.368(11) .
C25 C28 1.505(10) .
C26 C27 1.442(11) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.380(11) .
C28 C213 1.383(10) .
C29 C210 1.375(10) .
C29 H29 0.9300 .
C210 C211 1.390(10) .
C210 H210 0.9300 .
C211 C212 1.357(10) .
C211 C214 1.476(10) .
C212 C213 1.392(10) .
C212 H212 0.9300 .
C213 H213 0.9300 .
C214 In2 2.648(9) 27_565
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_4
O12 In1 O11 C11 0.9(4) . .
O12 In1 O11 C11 140.0(4) 11_454 .
O14 In1 O11 C11 -139.5(5) 18_665 .
O14 In1 O11 C11 -6.7(6) 20_566 .
O11 In1 O11 C11 83.4(4) 11_454 .
O13 In1 O11 C11 168.1(8) 20_566 .
O13 In1 O11 C11 -82.9(5) 18_665 .
C11 In1 O11 C11 112.1(5) 11_454 .
C114 In1 O11 C11 -111.6(5) 18_665 .
C114 In1 O11 C11 -3.6(11) 20_566 .
O12 In1 O12 C11 -54.7(4) 11_454 .
O14 In1 O12 C11 53.9(5) 18_665 .
O14 In1 O12 C11 173.8(4) 20_566 .
O11 In1 O12 C11 -0.9(4) . .
O11 In1 O12 C11 -97.4(4) 11_454 .
O13 In1 O12 C11 -176.6(4) 20_566 .
O13 In1 O12 C11 89.1(4) 18_665 .
C11 In1 O12 C11 -78.4(5) 11_454 .
C114 In1 O12 C11 73.4(5) 18_665 .
C114 In1 O12 C11 177.8(4) 20_566 .
In1 O12 C11 O11 1.7(7) . .
In1 O12 C11 C12 -178.4(6) . .
In1 O11 C11 O12 -1.6(7) . .
In1 O11 C11 C12 178.4(6) . .
O12 In1 C11 O12 136.2(4) 11_454 .
O14 In1 C11 O12 -138.1(4) 18_665 .
O14 In1 C11 O12 -6.4(5) 20_566 .
O11 In1 C11 O12 178.4(7) . .
O11 In1 C11 O12 81.2(4) 11_454 .
O13 In1 C11 O12 8.7(11) 20_566 .
O13 In1 C11 O12 -87.3(4) 18_665 .
C11 In1 C11 O12 108.3(4) 11_454 .
C114 In1 C11 O12 -112.3(5) 18_665 .
C114 In1 C11 O12 -3.0(6) 20_566 .
O12 In1 C11 O11 -178.4(7) . .
O12 In1 C11 O11 -42.1(5) 11_454 .
O14 In1 C11 O11 43.6(5) 18_665 .
O14 In1 C11 O11 175.2(4) 20_566 .
O11 In1 C11 O11 -97.1(5) 11_454 .
O13 In1 C11 O11 -169.6(7) 20_566 .
O13 In1 C11 O11 94.3(5) 18_665 .
C11 In1 C11 O11 -70.1(4) 11_454 .
C114 In1 C11 O11 69.3(5) 18_665 .
C114 In1 C11 O11 178.7(4) 20_566 .
O12 In1 C11 C12 126(23) . .
O12 In1 C11 C12 -98(23) 11_454 .
O14 In1 C11 C12 -12(23) 18_665 .
O14 In1 C11 C12 120(23) 20_566 .
O11 In1 C11 C12 -56(23) . .
O11 In1 C11 C12 -153(23) 11_454 .
O13 In1 C11 C12 135(23) 20_566 .
O13 In1 C11 C12 39(23) 18_665 .
C11 In1 C11 C12 -126(23) 11_454 .
C114 In1 C11 C12 14(23) 18_665 .
C114 In1 C11 C12 123(23) 20_566 .
O12 C11 C12 C17 -13.9(11) . .
O11 C11 C12 C17 166.1(7) . .
In1 C11 C12 C17 -139(23) . .
O12 C11 C12 C13 163.2(8) . .
O11 C11 C12 C13 -16.8(11) . .
In1 C11 C12 C13 38(23) . .
C17 C12 C13 C14 -5.1(14) . .
C11 C12 C13 C14 177.7(8) . .
C12 C13 C14 C15 5.0(16) . .
C13 C14 C15 C16 -3.1(15) . .
C13 C14 C15 C18 179.3(8) . .
C14 C15 C16 C17 1.5(13) . .
C18 C15 C16 C17 179.2(7) . .
C13 C12 C17 C16 3.5(12) . .
C11 C12 C17 C16 -179.2(7) . .
C15 C16 C17 C12 -1.9(12) . .
C16 C15 C18 C19 5.7(15) . .
C14 C15 C18 C19 -176.8(11) . .
C16 C15 C18 C113 -170.7(9) . .
C14 C15 C18 C113 6.9(15) . .
C113 C18 C19 C110 -3.4(19) . .
C15 C18 C19 C110 -180.0(10) . .
C18 C19 C110 C111 -2(2) . .
C19 C110 C111 C112 7.2(18) . .
C19 C110 C111 C114 -178.9(10) . .
C110 C111 C112 C113 -6.6(17) . .
C114 C111 C112 C113 179.3(9) . .
C19 C18 C113 C112 3.8(18) . .
C15 C18 C113 C112 -179.5(10) . .
C111 C112 C113 C18 1(2) . .
In1 O14 C114 O13 -0.4(9) 30 .
In1 O14 C114 C111 178.1(6) 30 .
In1 O13 C114 O14 0.4(9) 30 .
In1 O13 C114 C111 -178.1(6) 30 .
C110 C111 C114 O14 -175.2(10) . .
C112 C111 C114 O14 -1.6(13) . .
C110 C111 C114 O13 3.3(14) . .
C112 C111 C114 O13 177.0(10) . .
C110 C111 C114 In1 -84(29) . 30
C112 C111 C114 In1 90(29) . 30
O23 In2 O21 C21 56.8(5) 19_666 .
O23 In2 O21 C21 -176.8(5) 32_656 .
O22 In2 O21 C21 -90.9(5) 2_655 .
O22 In2 O21 C21 -0.3(5) . .
O21 In2 O21 C21 -50.8(5) 2_655 .
O24 In2 O21 C21 99.1(5) 19_666 .
O24 In2 O21 C21 175.3(5) 32_656 .
C21 In2 O21 C21 -73.0(6) 2_655 .
C214 In2 O21 C21 80.1(5) 19_666 .
C214 In2 O21 C21 179.4(5) 32_656 .
O23 In2 O22 C21 -135.0(5) 19_666 .
O23 In2 O22 C21 5.2(6) 32_656 .
O22 In2 O22 C21 88.2(5) 2_655 .
O21 In2 O22 C21 144.6(5) 2_655 .
O21 In2 O22 C21 0.2(4) . .
O24 In2 O22 C21 -79.1(5) 19_666 .
O24 In2 O22 C21 -166.2(7) 32_656 .
C21 In2 O22 C21 117.6(5) 2_655 .
C214 In2 O22 C21 -107.3(5) 19_666 .
C214 In2 O22 C21 -1.0(11) 32_656 .
In2 O21 C21 O22 0.4(8) . .
In2 O21 C21 C22 179.2(7) . .
In2 O22 C21 O21 -0.4(8) . .
In2 O22 C21 C22 -179.3(6) . .
O23 In2 C21 O21 -133.1(5) 19_666 .
O23 In2 C21 O21 3.3(5) 32_656 .
O22 In2 C21 O21 88.3(5) 2_655 .
O22 In2 C21 O21 179.6(8) . .
O21 In2 C21 O21 141.0(4) 2_655 .
O24 In2 C21 O21 -78.9(5) 19_666 .
O24 In2 C21 O21 -11.3(11) 32_656 .
C21 In2 C21 O21 114.7(6) 2_655 .
C214 In2 C21 O21 -105.4(5) 19_666 .
C214 In2 C21 O21 -0.8(6) 32_656 .
O23 In2 C21 O22 47.3(5) 19_666 .
O23 In2 C21 O22 -176.3(4) 32_656 .
O22 In2 C21 O22 -91.3(5) 2_655 .
O21 In2 C21 O22 -38.5(5) 2_655 .
O21 In2 C21 O22 -179.6(8) . .
O24 In2 C21 O22 101.5(5) 19_666 .
O24 In2 C21 O22 169.2(6) 32_656 .
C21 In2 C21 O22 -64.8(4) 2_655 .
C214 In2 C21 O22 75.0(5) 19_666 .
C214 In2 C21 O22 179.6(4) 32_656 .
O23 In2 C21 C22 53(6) 19_666 .
O23 In2 C21 C22 -170(5) 32_656 .
O22 In2 C21 C22 -85(6) 2_655 .
O22 In2 C21 C22 6(5) . .
O21 In2 C21 C22 -33(6) 2_655 .
O21 In2 C21 C22 -174(6) . .
O24 In2 C21 C22 107(6) 19_666 .
O24 In2 C21 C22 175(5) 32_656 .
C21 In2 C21 C22 -59(5) 2_655 .
C214 In2 C21 C22 81(6) 19_666 .
C214 In2 C21 C22 -175(5) 32_656 .
O21 C21 C22 C23 -3.6(13) . .
O22 C21 C22 C23 175.2(8) . .
In2 C21 C22 C23 170(5) . .
O21 C21 C22 C27 178.9(9) . .
O22 C21 C22 C27 -2.3(12) . .
In2 C21 C22 C27 -8(6) . .
C27 C22 C23 C24 -1.7(15) . .
C21 C22 C23 C24 -179.2(8) . .
C22 C23 C24 C25 0.8(15) . .
C23 C24 C25 C26 -0.9(15) . .
C23 C24 C25 C28 179.3(9) . .
C24 C25 C26 C27 1.8(15) . .
C28 C25 C26 C27 -178.4(9) . .
C23 C22 C27 C26 2.6(15) . .
C21 C22 C27 C26 -180.0(8) . .
C25 C26 C27 C22 -2.7(16) . .
C24 C25 C28 C29 22.5(14) . .
C26 C25 C28 C29 -157.3(10) . .
C24 C25 C28 C213 -161.1(9) . .
C26 C25 C28 C213 19.1(13) . .
C213 C28 C29 C210 3.0(15) . .
C25 C28 C29 C210 179.5(9) . .
C28 C29 C210 C211 -0.1(16) . .
C29 C210 C211 C212 -2.2(15) . .
C29 C210 C211 C214 180.0(9) . .
C210 C211 C212 C213 1.5(13) . .
C214 C211 C212 C213 179.4(7) . .
C29 C28 C213 C212 -3.7(13) . .
C25 C28 C213 C212 179.9(8) . .
C211 C212 C213 C28 1.4(13) . .
In2 O23 C214 O24 2.1(8) 27_565 .
In2 O23 C214 C211 -178.3(6) 27_565 .
In2 O24 C214 O23 -2.0(8) 27_565 .
In2 O24 C214 C211 178.4(7) 27_565 .
C212 C211 C214 O23 -10.0(12) . .
C210 C211 C214 O23 167.8(8) . .
C212 C211 C214 O24 169.6(8) . .
C210 C211 C214 O24 -12.6(13) . .
C212 C211 C214 In2 -30(9) . 27_565
C210 C211 C214 In2 148(8) . 27_565
