#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/91/7219140.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_7219140
loop_
_publ_author_name
'Monge, Angeles'
'Gutierrez-Puebla, Enrique'
'Iglesias, Marta'
'Snejko, Natalia'
'Aguirre, Lina Maria'
_publ_section_title
;
 Advances in understanding the structure-catalyst activity relationship of
 green Indium MOFs catalysts in the solvent-free ketones cyanosilylation
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13924K
_journal_year                    2014
_chemical_formula_moiety         'C71 H40 F18 In2 N4 O12, 2(H2 O)'
_chemical_formula_sum            'C71 H44 F18 In2 N4 O14'
_chemical_formula_weight         1748.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 129.0550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6149(5)
_cell_length_b                   12.4824(2)
_cell_length_c                   21.4240(3)
_cell_measurement_reflns_used    5876
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.68
_cell_measurement_theta_min      3.49
_cell_volume                     6773.0(2)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8316
_diffrn_reflns_theta_full        64.36
_diffrn_reflns_theta_max         64.36
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    6.516
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0382
_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)+(0.0423P)²+21.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                4539
_reflns_number_total             5474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13924k2.cif
_cod_data_source_block           InPF-13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        6772.97(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum
;
C71 H44 F18 In2 N4 O14
;
_cod_database_code               7219140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_disorder_group
C1 C 0.65178(17) 0.4324(4) 0.5867(3) 0.0381(10) Uani 1 1 d . .
C2 C 0.60795(16) 0.3802(4) 0.5805(2) 0.0361(10) Uani 1 1 d . .
C3 C 0.58890(18) 0.2809(4) 0.5454(3) 0.0442(11) Uani 1 1 d . .
H3 H 0.6029 0.2461 0.5241 0.053 Uiso 1 1 calc R .
C4 C 0.58693(18) 0.4301(4) 0.6128(3) 0.0446(11) Uani 1 1 d . .
H4 H 0.5995 0.4970 0.6369 0.054 Uiso 1 1 calc R .
C5 C 0.54742(18) 0.3809(4) 0.6092(3) 0.0426(11) Uani 1 1 d . .
H5 H 0.5338 0.4152 0.6312 0.051 Uiso 1 1 calc R .
C6 C 0.54916(17) 0.2326(4) 0.5414(3) 0.0436(11) Uani 1 1 d . .
H6 H 0.5364 0.1661 0.5167 0.052 Uiso 1 1 calc R .
C7 C 0.52802(16) 0.2819(4) 0.5737(2) 0.0343(10) Uani 1 1 d . .
C8 C 0.48705(15) 0.2188(4) 0.5735(2) 0.0336(9) Uani 1 1 d . .
C9 C 0.45925(18) 0.2899(4) 0.5956(3) 0.0484(11) Uani 1 1 d . .
C10 C 0.51855(18) 0.1313(4) 0.6385(3) 0.0471(12) Uani 1 1 d . .
C11 C 0.30854(18) 0.0598(4) 0.2571(3) 0.0420(11) Uani 1 1 d . .
C12 C 0.35565(16) 0.0993(4) 0.3379(3) 0.0373(10) Uani 1 1 d . .
C13 C 0.37809(17) 0.0350(4) 0.4045(3) 0.0436(11) Uani 1 1 d . .
H13 H 0.3645 -0.0331 0.3986 0.052 Uiso 1 1 calc R .
C14 C 0.37713(19) 0.1993(4) 0.3471(3) 0.0500(12) Uani 1 1 d . .
H14 H 0.3625 0.2432 0.3026 0.060 Uiso 1 1 calc R .
C15 C 0.42040(18) 0.2341(4) 0.4226(3) 0.0488(12) Uani 1 1 d . .
H15 H 0.4348 0.3012 0.4281 0.059 Uiso 1 1 calc R .
C16 C 0.42072(17) 0.0710(4) 0.4802(3) 0.0414(11) Uani 1 1 d . .
H16 H 0.4347 0.0275 0.5247 0.050 Uiso 1 1 calc R .
C17 C 0.44270(15) 0.1702(4) 0.4904(2) 0.0326(9) Uani 1 1 d . .
C18 C 0.80220(19) 0.4297(4) 0.5893(3) 0.0422(11) Uani 1 1 d . .
C19 C 0.85425(16) 0.3822(4) 0.6226(3) 0.0375(10) Uani 1 1 d . .
C20 C 0.89912(19) 0.4148(4) 0.6966(3) 0.0562(14) Uani 1 1 d . .
H20 H 0.8977 0.4745 0.7212 0.067 Uiso 1 1 calc R .
C21 C 0.85752(17) 0.2954(4) 0.5857(3) 0.0411(11) Uani 1 1 d . .
H21 H 0.8279 0.2733 0.5351 0.049 Uiso 1 1 calc R .
C22 C 0.94613(18) 0.3602(4) 0.7346(3) 0.0534(13) Uani 1 1 d . .
H22 H 0.9760 0.3836 0.7845 0.064 Uiso 1 1 calc R .
C23 C 0.90465(17) 0.2416(4) 0.6238(3) 0.0417(11) Uani 1 1 d . .
H23 H 0.9065 0.1841 0.5980 0.050 Uiso 1 1 calc R .
C24 C 0.94934(16) 0.2712(4) 0.6997(3) 0.0369(10) Uani 1 1 d . .
C25 C 1.0000 0.2043(5) 0.7500 0.0479(17) Uani 1 2 d S .
C26 C 0.9986(4) 0.1180(10) 0.7899(7) 0.0484(11) Uani 0.477(3) 1 d P 1
C27 C 0.66753(17) 0.5175(4) 0.4204(3) 0.0438(11) Uani 1 1 d . .
H27 H 0.6677 0.4438 0.4271 0.053 Uiso 1 1 calc R .
C28 C 0.64714(17) 0.5569(4) 0.3463(3) 0.0465(12) Uani 1 1 d . .
H28 H 0.6336 0.5106 0.3033 0.056 Uiso 1 1 calc R .
C29 C 0.64694(18) 0.6652(4) 0.3363(3) 0.0474(12) Uani 1 1 d . .
H29 H 0.6331 0.6932 0.2863 0.057 Uiso 1 1 calc R .
C30 C 0.66730(17) 0.7322(4) 0.4005(3) 0.0431(11) Uani 1 1 d . .
H30 H 0.6677 0.8059 0.3947 0.052 Uiso 1 1 calc R .
C31 C 0.68718(15) 0.6887(4) 0.4738(2) 0.0336(10) Uani 1 1 d . .
C32 C 0.71077(16) 0.7552(3) 0.5470(3) 0.0352(10) Uani 1 1 d . .
C33 C 0.71014(19) 0.8652(4) 0.5456(3) 0.0474(12) Uani 1 1 d . .
H33 H 0.6932 0.9012 0.4970 0.057 Uiso 1 1 calc R .
C34 C 0.7346(2) 0.9224(4) 0.6159(3) 0.0528(13) Uani 1 1 d . .
H34 H 0.7349 0.9969 0.6155 0.063 Uiso 1 1 calc R .
C35 C 0.7585(2) 0.8673(4) 0.6861(3) 0.0512(13) Uani 1 1 d . .
H35 H 0.7755 0.9039 0.7345 0.061 Uiso 1 1 calc R .
C36 C 0.75695(19) 0.7578(4) 0.6845(3) 0.0455(11) Uani 1 1 d . .
H36 H 0.7725 0.7210 0.7324 0.055 Uiso 1 1 calc R .
C26A C 0.9938(4) 0.1417(10) 0.8162(7) 0.0484(11) Uani 0.523(3) 1 d P 2
F1 F 0.43881(11) 0.3769(3) 0.5506(2) 0.0663(7) Uani 1 1 d . .
F2 F 0.42021(12) 0.2370(3) 0.58635(19) 0.0712(8) Uani 1 1 d . .
F3 F 0.49200(12) 0.3219(3) 0.67257(18) 0.0662(7) Uani 1 1 d . .
F4 F 0.56217(11) 0.1703(3) 0.70651(16) 0.0711(9) Uani 1 1 d . .
F5 F 0.53345(11) 0.0519(2) 0.61492(18) 0.0583(7) Uani 1 1 d . .
F6 F 0.49117(12) 0.0853(3) 0.65879(17) 0.0624(8) Uani 1 1 d . .
F7 F 0.9535(2) 0.0628(6) 0.7470(4) 0.0663(7) Uani 0.477(3) 1 d P 1
F8 F 1.0037(3) 0.1592(8) 0.8539(6) 0.0712(8) Uani 0.477(3) 1 d P 1
F9 F 1.0364(3) 0.0413(6) 0.8214(4) 0.0662(7) Uani 0.477(3) 1 d P 1
F7A F 0.9433(2) 0.1091(5) 0.7741(4) 0.0663(7) Uani 0.523(3) 1 d P 2
F8A F 0.9992(3) 0.2159(6) 0.8668(4) 0.0712(8) Uani 0.523(3) 1 d P 2
F9A F 1.0259(3) 0.0662(5) 0.8527(4) 0.0662(7) Uani 0.523(3) 1 d P 2
In1 In 0.734250(11) 0.51813(2) 0.611428(16) 0.03242(11) Uani 1 1 d . .
N1 N 0.68732(13) 0.5824(3) 0.4838(2) 0.0350(8) Uani 1 1 d . .
N2 N 0.73381(13) 0.7008(3) 0.6163(2) 0.0356(8) Uani 1 1 d . .
O1 O 0.67378(12) 0.5153(3) 0.62951(19) 0.0435(8) Uani 1 1 d . .
O2 O 0.66724(11) 0.3928(3) 0.55095(18) 0.0433(8) Uani 1 1 d . .
O3 O 0.29649(13) -0.0376(3) 0.24823(19) 0.0488(8) Uani 1 1 d . .
O4 O 0.28165(12) 0.1238(3) 0.19878(18) 0.0455(8) Uani 1 1 d . .
O5 O 0.80316(12) 0.5206(2) 0.61893(19) 0.0433(7) Uani 1 1 d . .
O6 O 0.76107(12) 0.3797(3) 0.5410(2) 0.0539(9) Uani 1 1 d . .
O7 O 0.2773(2) 0.3347(4) 0.1310(3) 0.1100(18) Uani 1 1 d . .
H7A H 0.2770 0.3117 0.1751 0.132 Uiso 1 1 d . .
H7B H 0.2523 0.2817 0.1067 0.132 Uiso 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 120.2(4) . .
O2 C1 C2 120.2(4) . .
O1 C1 C2 119.6(4) . .
O2 C1 In1 61.8(2) . .
O1 C1 In1 58.5(2) . .
C2 C1 In1 174.8(3) . .
C3 C2 C4 118.7(4) . .
C3 C2 C1 121.1(4) . .
C4 C2 C1 120.2(4) . .
C2 C3 C6 120.5(4) . .
C2 C3 H3 119.7 . .
C6 C3 H3 119.7 . .
C5 C4 C2 120.5(4) . .
C5 C4 H4 119.8 . .
C2 C4 H4 119.8 . .
C7 C5 C4 121.0(4) . .
C7 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C3 C6 C7 121.1(4) . .
C3 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C5 C7 C6 118.2(4) . .
C5 C7 C8 123.5(4) . .
C6 C7 C8 118.2(4) . .
C9 C8 C17 106.0(3) . .
C9 C8 C10 108.4(4) . .
C17 C8 C10 111.7(4) . .
C9 C8 C7 112.3(4) . .
C17 C8 C7 112.5(3) . .
C10 C8 C7 106.0(3) . .
F1 C9 F2 107.6(4) . .
F1 C9 F3 107.3(4) . .
F2 C9 F3 106.1(4) . .
F1 C9 C8 111.9(4) . .
F2 C9 C8 111.1(4) . .
F3 C9 C8 112.5(4) . .
F4 C10 F5 107.0(4) . .
F4 C10 F6 105.8(4) . .
F5 C10 F6 106.3(4) . .
F4 C10 C8 111.9(4) . .
F5 C10 C8 112.1(4) . .
F6 C10 C8 113.2(4) . .
O3 C11 O4 120.6(4) . .
O3 C11 C12 119.2(4) . .
O4 C11 C12 120.2(4) . .
O3 C11 In1 60.0(2) . 8_455
O4 C11 In1 61.1(2) . 8_455
C12 C11 In1 172.5(3) . 8_455
C13 C12 C14 119.1(4) . .
C13 C12 C11 119.6(4) . .
C14 C12 C11 121.3(4) . .
C12 C13 C16 120.6(4) . .
C12 C13 H13 119.7 . .
C16 C13 H13 119.7 . .
C12 C14 C15 120.1(4) . .
C12 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C14 C15 C17 121.1(4) . .
C14 C15 H15 119.5 . .
C17 C15 H15 119.5 . .
C17 C16 C13 121.0(4) . .
C17 C16 H16 119.5 . .
C13 C16 H16 119.5 . .
C16 C17 C15 118.1(4) . .
C16 C17 C8 123.5(4) . .
C15 C17 C8 118.2(4) . .
O6 C18 O5 122.4(4) . .
O6 C18 C19 120.7(4) . .
O5 C18 C19 116.6(4) . .
C20 C19 C21 118.7(4) . .
C20 C19 C18 119.8(4) . .
C21 C19 C18 120.9(4) . .
C19 C20 C22 120.8(4) . .
C19 C20 H20 119.6 . .
C22 C20 H20 119.6 . .
C23 C21 C19 120.1(4) . .
C23 C21 H21 119.9 . .
C19 C21 H21 119.9 . .
C24 C22 C20 120.9(4) . .
C24 C22 H22 119.6 . .
C20 C22 H22 119.6 . .
C21 C23 C24 121.4(4) . .
C21 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C22 C24 C23 117.9(4) . .
C22 C24 C25 118.3(4) . .
C23 C24 C25 123.4(4) . .
C26 C25 C26 78.7(10) 2_756 .
C26 C25 C24 114.5(5) 2_756 2_756
C26 C25 C24 115.3(5) . 2_756
C26 C25 C24 115.3(5) 2_756 .
C26 C25 C24 114.5(5) . .
C24 C25 C24 113.9(5) 2_756 .
C26 C25 C26A 24.1(5) 2_756 2_756
C26 C25 C26A 102.6(8) . 2_756
C24 C25 C26A 100.9(4) 2_756 2_756
C24 C25 C26A 107.4(4) . 2_756
C26 C25 C26A 102.6(8) 2_756 .
C26 C25 C26A 24.1(5) . .
C24 C25 C26A 107.4(4) 2_756 .
C24 C25 C26A 100.9(4) . .
C26A C25 C26A 126.7(9) 2_756 .
F7 C26 F9 103.9(9) . .
F7 C26 F8 105.6(9) . .
F9 C26 F8 105.5(9) . .
F7 C26 C25 115.1(9) . .
F9 C26 C25 118.6(8) . .
F8 C26 C25 107.0(9) . .
F7 C26 C26 92.3(9) . 2_756
F9 C26 C26 84.0(7) . 2_756
F8 C26 C26 156.6(6) . 2_756
C25 C26 C26 50.6(5) . 2_756
N1 C27 C28 121.8(5) . .
N1 C27 H27 119.1 . .
C28 C27 H27 119.1 . .
C27 C28 C29 119.2(5) . .
C27 C28 H28 120.4 . .
C29 C28 H28 120.4 . .
C28 C29 C30 119.5(4) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C31 119.1(5) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
N1 C31 C30 121.5(4) . .
N1 C31 C32 115.8(4) . .
C30 C31 C32 122.7(4) . .
N2 C32 C33 121.2(4) . .
N2 C32 C31 115.9(4) . .
C33 C32 C31 122.9(4) . .
C32 C33 C34 120.2(5) . .
C32 C33 H33 119.9 . .
C34 C33 H33 119.9 . .
C35 C34 C33 118.6(5) . .
C35 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
C34 C35 C36 119.2(5) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
N2 C36 C35 122.7(5) . .
N2 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
F9A C26A F7A 112.2(9) . .
F9A C26A F8A 112.4(10) . .
F7A C26A F8A 103.4(8) . .
F9A C26A C25 111.5(8) . .
F7A C26A C25 108.1(8) . .
F8A C26A C25 108.9(8) . .
C26 F7 F9 87.0(6) . 2_756
C26 F9 F7 93.9(7) . 2_756
O5 In1 O1 168.94(12) . .
O5 In1 N1 87.98(12) . .
O1 In1 N1 102.39(12) . .
O5 In1 N2 91.08(11) . .
O1 In1 N2 88.64(11) . .
N1 In1 N2 71.60(13) . .
O5 In1 O3 82.02(12) . 8_556
O1 In1 O3 86.99(12) . 8_556
N1 In1 O3 151.62(13) . 8_556
N2 In1 O3 82.05(12) . 8_556
O5 In1 O2 128.81(11) . .
O1 In1 O2 57.34(11) . .
N1 In1 O2 83.25(11) . .
N2 In1 O2 132.15(11) . .
O3 In1 O2 123.43(11) 8_556 .
O5 In1 O4 79.44(11) . 8_556
O1 In1 O4 93.46(11) . 8_556
N1 In1 O4 147.06(12) . 8_556
N2 In1 O4 138.23(12) . 8_556
O3 In1 O4 56.47(11) 8_556 8_556
O2 In1 O4 81.34(11) . 8_556
O5 In1 C1 155.86(14) . .
O1 In1 C1 28.79(12) . .
N1 In1 C1 94.23(12) . .
N2 In1 C1 112.45(13) . .
O3 In1 C1 105.69(12) 8_556 .
O2 In1 C1 28.60(12) . .
O4 In1 C1 85.90(12) 8_556 .
O5 In1 C11 77.29(12) . 8_556
O1 In1 C11 92.41(12) . 8_556
N1 In1 C11 165.18(12) . 8_556
N2 In1 C11 109.88(15) . 8_556
O3 In1 C11 28.25(14) 8_556 8_556
O2 In1 C11 104.59(14) . 8_556
O4 In1 C11 28.38(13) 8_556 8_556
C1 In1 C11 98.54(13) . 8_556
C31 N1 C27 118.9(4) . .
C31 N1 In1 118.1(3) . .
C27 N1 In1 122.1(3) . .
C36 N2 C32 118.0(4) . .
C36 N2 In1 124.1(3) . .
C32 N2 In1 117.9(3) . .
C1 O1 In1 92.7(2) . .
C1 O2 In1 89.6(3) . .
C11 O3 In1 91.8(3) . 8_455
C11 O4 In1 90.5(3) . 8_455
C18 O5 In1 104.5(3) . .
H7A O7 H7B 78.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.254(5) .
C1 O1 1.264(5) .
C1 C2 1.498(6) .
C1 In1 2.621(4) .
C2 C3 1.379(6) .
C2 C4 1.390(6) .
C3 C6 1.382(6) .
C3 H3 0.9300 .
C4 C5 1.386(6) .
C4 H4 0.9300 .
C5 C7 1.379(6) .
C5 H5 0.9300 .
C6 C7 1.390(6) .
C6 H6 0.9300 .
C7 C8 1.549(5) .
C8 C9 1.542(6) .
C8 C17 1.544(5) .
C8 C10 1.544(6) .
C9 F1 1.320(6) .
C9 F2 1.333(5) .
C9 F3 1.341(5) .
C10 F4 1.331(5) .
C10 F5 1.336(6) .
C10 F6 1.343(5) .
C11 O3 1.255(6) .
C11 O4 1.260(6) .
C11 C12 1.500(6) .
C11 In1 2.651(5) 8_455
C12 C13 1.377(6) .
C12 C14 1.384(6) .
C13 C16 1.387(6) .
C13 H13 0.9300 .
C14 C15 1.385(6) .
C14 H14 0.9300 .
C15 C17 1.395(6) .
C15 H15 0.9300 .
C16 C17 1.377(6) .
C16 H16 0.9300 .
C18 O6 1.229(6) .
C18 O5 1.290(5) .
C18 C19 1.489(6) .
C19 C20 1.377(6) .
C19 C21 1.385(6) .
C20 C22 1.381(7) .
C20 H20 0.9300 .
C21 C23 1.378(6) .
C21 H21 0.9300 .
C22 C24 1.379(6) .
C22 H22 0.9300 .
C23 C24 1.386(6) .
C23 H23 0.9300 .
C24 C25 1.531(6) .
C25 C26 1.394(12) 2_756
C25 C26 1.394(12) .
C25 C24 1.531(6) 2_756
C25 C26A 1.741(12) 2_756
C25 C26A 1.741(12) .
C26 F7 1.333(12) .
C26 F9 1.358(13) .
C26 F8 1.374(12) .
C26 C26 1.77(2) 2_756
C27 N1 1.347(6) .
C27 C28 1.368(6) .
C27 H27 0.9300 .
C28 C29 1.368(7) .
C28 H28 0.9300 .
C29 C30 1.372(7) .
C29 H29 0.9300 .
C30 C31 1.377(6) .
C30 H30 0.9300 .
C31 N1 1.343(5) .
C31 C32 1.490(6) .
C32 N2 1.350(5) .
C32 C33 1.373(6) .
C33 C34 1.378(7) .
C33 H33 0.9300 .
C34 C35 1.367(7) .
C34 H34 0.9300 .
C35 C36 1.368(7) .
C35 H35 0.9300 .
C36 N2 1.350(6) .
C36 H36 0.9300 .
C26A F9A 1.252(13) .
C26A F7A 1.347(11) .
C26A F8A 1.349(13) .
F7 F9 1.712(10) 2_756
F9 F7 1.712(10) 2_756
In1 O5 2.150(3) .
In1 O1 2.237(3) .
In1 N1 2.278(3) .
In1 N2 2.283(4) .
In1 O3 2.296(3) 8_556
In1 O2 2.309(3) .
In1 O4 2.321(3) 8_556
In1 C11 2.651(5) 8_556
O3 In1 2.296(3) 8_455
O4 In1 2.321(3) 8_455
O7 H7A 0.9927 .
O7 H7B 0.9156 .
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
O2 C1 C2 C3 9.2(7) . .
O1 C1 C2 C3 -169.4(4) . .
In1 C1 C2 C3 -102(4) . .
O2 C1 C2 C4 -173.0(4) . .
O1 C1 C2 C4 8.4(6) . .
In1 C1 C2 C4 76(4) . .
C4 C2 C3 C6 0.9(7) . .
C1 C2 C3 C6 178.7(4) . .
C3 C2 C4 C5 -0.3(7) . .
C1 C2 C4 C5 -178.2(4) . .
C2 C4 C5 C7 -0.1(7) . .
C2 C3 C6 C7 -1.0(7) . .
C4 C5 C7 C6 0.0(7) . .
C4 C5 C7 C8 175.1(4) . .
C3 C6 C7 C5 0.6(7) . .
C3 C6 C7 C8 -174.8(4) . .
C5 C7 C8 C9 15.9(6) . .
C6 C7 C8 C9 -168.9(4) . .
C5 C7 C8 C17 135.4(4) . .
C6 C7 C8 C17 -49.5(5) . .
C5 C7 C8 C10 -102.3(5) . .
C6 C7 C8 C10 72.8(5) . .
C17 C8 C9 F1 -70.5(4) . .
C10 C8 C9 F1 169.4(4) . .
C7 C8 C9 F1 52.7(5) . .
C17 C8 C9 F2 49.8(5) . .
C10 C8 C9 F2 -70.2(5) . .
C7 C8 C9 F2 173.0(4) . .
C17 C8 C9 F3 168.6(4) . .
C10 C8 C9 F3 48.5(5) . .
C7 C8 C9 F3 -68.2(5) . .
C9 C8 C10 F4 -74.5(5) . .
C17 C8 C10 F4 169.0(3) . .
C7 C8 C10 F4 46.3(5) . .
C9 C8 C10 F5 165.2(4) . .
C17 C8 C10 F5 48.8(4) . .
C7 C8 C10 F5 -74.0(4) . .
C9 C8 C10 F6 44.9(5) . .
C17 C8 C10 F6 -71.5(5) . .
C7 C8 C10 F6 165.7(4) . .
O3 C11 C12 C13 -13.8(6) . .
O4 C11 C12 C13 166.6(4) . .
In1 C11 C12 C13 -95(3) 8_455 .
O3 C11 C12 C14 166.3(4) . .
O4 C11 C12 C14 -13.4(6) . .
In1 C11 C12 C14 85(3) 8_455 .
C14 C12 C13 C16 1.8(7) . .
C11 C12 C13 C16 -178.2(4) . .
C13 C12 C14 C15 -0.5(7) . .
C11 C12 C14 C15 179.5(4) . .
C12 C14 C15 C17 -0.6(7) . .
C12 C13 C16 C17 -2.0(7) . .
C13 C16 C17 C15 0.8(6) . .
C13 C16 C17 C8 174.7(4) . .
C14 C15 C17 C16 0.5(7) . .
C14 C15 C17 C8 -173.7(4) . .
C9 C8 C17 C16 -94.8(5) . .
C10 C8 C17 C16 23.1(5) . .
C7 C8 C17 C16 142.1(4) . .
C9 C8 C17 C15 79.1(5) . .
C10 C8 C17 C15 -163.0(4) . .
C7 C8 C17 C15 -44.0(5) . .
O6 C18 C19 C20 -153.9(5) . .
O5 C18 C19 C20 20.3(6) . .
O6 C18 C19 C21 17.2(7) . .
O5 C18 C19 C21 -168.6(4) . .
C21 C19 C20 C22 -2.1(8) . .
C18 C19 C20 C22 169.2(5) . .
C20 C19 C21 C23 1.6(7) . .
C18 C19 C21 C23 -169.5(4) . .
C19 C20 C22 C24 -0.3(8) . .
C19 C21 C23 C24 1.1(7) . .
C20 C22 C24 C23 3.0(8) . .
C20 C22 C24 C25 -170.9(5) . .
C21 C23 C24 C22 -3.4(7) . .
C21 C23 C24 C25 170.2(4) . .
C22 C24 C25 C26 -177.7(7) . 2_756
C23 C24 C25 C26 8.8(8) . 2_756
C22 C24 C25 C26 93.6(7) . .
C23 C24 C25 C26 -80.0(7) . .
C22 C24 C25 C24 -42.2(3) . 2_756
C23 C24 C25 C24 144.2(5) . 2_756
C22 C24 C25 C26A -153.1(6) . 2_756
C23 C24 C25 C26A 33.3(7) . 2_756
C22 C24 C25 C26A 72.6(6) . .
C23 C24 C25 C26A -101.0(6) . .
C26 C25 C26 F7 -70.9(9) 2_756 .
C24 C25 C26 F7 177.1(7) 2_756 .
C24 C25 C26 F7 42.0(11) . .
C26A C25 C26 F7 -74.1(10) 2_756 .
C26A C25 C26 F7 101.4(18) . .
C26 C25 C26 F9 53.1(8) 2_756 .
C24 C25 C26 F9 -58.9(11) 2_756 .
C24 C25 C26 F9 166.0(7) . .
C26A C25 C26 F9 49.9(10) 2_756 .
C26A C25 C26 F9 -135(2) . .
C26 C25 C26 F8 172.2(12) 2_756 .
C24 C25 C26 F8 60.2(9) 2_756 .
C24 C25 C26 F8 -75.0(8) . .
C26A C25 C26 F8 168.9(7) 2_756 .
C26A C25 C26 F8 -15.6(11) . .
C24 C25 C26 C26 -112.0(6) 2_756 2_756
C24 C25 C26 C26 112.9(6) . 2_756
C26A C25 C26 C26 -3.2(8) 2_756 2_756
C26A C25 C26 C26 172.3(19) . 2_756
N1 C27 C28 C29 0.2(7) . .
C27 C28 C29 C30 0.2(7) . .
C28 C29 C30 C31 -0.5(6) . .
C29 C30 C31 N1 0.4(6) . .
C29 C30 C31 C32 179.0(4) . .
N1 C31 C32 N2 5.8(5) . .
C30 C31 C32 N2 -173.0(4) . .
N1 C31 C32 C33 -175.1(4) . .
C30 C31 C32 C33 6.2(6) . .
N2 C32 C33 C34 1.9(6) . .
C31 C32 C33 C34 -177.2(4) . .
C32 C33 C34 C35 -1.1(7) . .
C33 C34 C35 C36 -0.6(7) . .
C34 C35 C36 N2 1.6(7) . .
C26 C25 C26A F9A 47.2(10) 2_756 .
C26 C25 C26A F9A 39.4(13) . .
C24 C25 C26A F9A -74.0(9) 2_756 .
C24 C25 C26A F9A 166.5(7) . .
C26A C25 C26A F9A 44.9(7) 2_756 .
C26 C25 C26A F7A -76.6(9) 2_756 .
C26 C25 C26A F7A -84.4(16) . .
C24 C25 C26A F7A 162.3(7) 2_756 .
C24 C25 C26A F7A 42.7(9) . .
C26A C25 C26A F7A -78.9(8) 2_756 .
C26 C25 C26A F8A 171.7(7) 2_756 .
C26 C25 C26A F8A 163.9(19) . .
C24 C25 C26A F8A 50.6(8) 2_756 .
C24 C25 C26A F8A -69.0(7) . .
C26A C25 C26A F8A 169.4(8) 2_756 .
F9 C26 F7 F9 -73.4(8) . 2_756
F8 C26 F7 F9 175.8(9) . 2_756
C25 C26 F7 F9 58.0(9) . 2_756
C26 C26 F7 F9 11.0(5) 2_756 2_756
F7 C26 F9 F7 101.8(7) . 2_756
F8 C26 F9 F7 -147.4(7) . 2_756
C25 C26 F9 F7 -27.6(9) . 2_756
C26 C26 F9 F7 10.9(6) 2_756 2_756
O2 C1 In1 O5 -26.9(4) . .
O1 C1 In1 O5 157.3(3) . .
C2 C1 In1 O5 87(4) . .
O2 C1 In1 O1 175.8(4) . .
C2 C1 In1 O1 -71(4) . .
O2 C1 In1 N1 67.6(3) . .
O1 C1 In1 N1 -108.2(3) . .
C2 C1 In1 N1 -179(100) . .
O2 C1 In1 N2 139.4(2) . .
O1 C1 In1 N2 -36.4(3) . .
C2 C1 In1 N2 -107(4) . .
O2 C1 In1 O3 -132.9(2) . 8_556
O1 C1 In1 O3 51.4(3) . 8_556
C2 C1 In1 O3 -19(4) . 8_556
O1 C1 In1 O2 -175.8(4) . .
C2 C1 In1 O2 114(4) . .
O2 C1 In1 O4 -79.4(3) . 8_556
O1 C1 In1 O4 104.8(3) . 8_556
C2 C1 In1 O4 34(4) . 8_556
O2 C1 In1 C11 -104.9(3) . 8_556
O1 C1 In1 C11 79.3(3) . 8_556
C2 C1 In1 C11 9(4) . 8_556
C30 C31 N1 C27 0.1(6) . .
C32 C31 N1 C27 -178.7(3) . .
C30 C31 N1 In1 169.1(3) . .
C32 C31 N1 In1 -9.6(4) . .
C28 C27 N1 C31 -0.3(6) . .
C28 C27 N1 In1 -169.0(3) . .
O5 In1 N1 C31 -84.4(3) . .
O1 In1 N1 C31 91.8(3) . .
N2 In1 N1 C31 7.5(3) . .
O3 In1 N1 C31 -15.3(4) 8_556 .
O2 In1 N1 C31 146.2(3) . .
O4 In1 N1 C31 -151.3(3) 8_556 .
C1 In1 N1 C31 119.7(3) . .
C11 In1 N1 C31 -90.8(6) 8_556 .
O5 In1 N1 C27 84.4(3) . .
O1 In1 N1 C27 -99.5(3) . .
N2 In1 N1 C27 176.2(3) . .
O3 In1 N1 C27 153.4(3) 8_556 .
O2 In1 N1 C27 -45.1(3) . .
O4 In1 N1 C27 17.4(4) 8_556 .
C1 In1 N1 C27 -71.6(3) . .
C11 In1 N1 C27 77.9(7) 8_556 .
C35 C36 N2 C32 -0.9(6) . .
C35 C36 N2 In1 176.4(3) . .
C33 C32 N2 C36 -0.9(6) . .
C31 C32 N2 C36 178.2(3) . .
C33 C32 N2 In1 -178.3(3) . .
C31 C32 N2 In1 0.8(4) . .
O5 In1 N2 C36 -93.9(3) . .
O1 In1 N2 C36 75.1(3) . .
N1 In1 N2 C36 178.6(3) . .
O3 In1 N2 C36 -12.1(3) 8_556 .
O2 In1 N2 C36 116.5(3) . .
O4 In1 N2 C36 -18.6(4) 8_556 .
C1 In1 N2 C36 91.7(3) . .
C11 In1 N2 C36 -17.0(3) 8_556 .
O5 In1 N2 C32 83.4(3) . .
O1 In1 N2 C32 -107.7(3) . .
N1 In1 N2 C32 -4.1(3) . .
O3 In1 N2 C32 165.2(3) 8_556 .
O2 In1 N2 C32 -66.2(3) . .
O4 In1 N2 C32 158.7(2) 8_556 .
C1 In1 N2 C32 -91.1(3) . .
C11 In1 N2 C32 160.3(3) 8_556 .
O2 C1 O1 In1 -4.3(4) . .
C2 C1 O1 In1 174.3(3) . .
O5 In1 O1 C1 -124.6(6) . .
N1 In1 O1 C1 75.9(3) . .
N2 In1 O1 C1 146.7(3) . .
O3 In1 O1 C1 -131.1(3) 8_556 .
O2 In1 O1 C1 2.4(2) . .
O4 In1 O1 C1 -75.0(3) 8_556 .
C11 In1 O1 C1 -103.4(3) 8_556 .
O1 C1 O2 In1 4.2(4) . .
C2 C1 O2 In1 -174.4(4) . .
O5 In1 O2 C1 166.2(2) . .
O1 In1 O2 C1 -2.4(2) . .
N1 In1 O2 C1 -111.8(3) . .
N2 In1 O2 C1 -54.2(3) . .
O3 In1 O2 C1 57.7(3) 8_556 .
O4 In1 O2 C1 97.4(3) 8_556 .
C11 In1 O2 C1 81.0(3) 8_556 .
O4 C11 O3 In1 8.2(4) . 8_455
C12 C11 O3 In1 -171.4(3) . 8_455
O3 C11 O4 In1 -8.1(4) . 8_455
C12 C11 O4 In1 171.5(3) . 8_455
O6 C18 O5 In1 25.3(5) . .
C19 C18 O5 In1 -148.9(3) . .
O1 In1 O5 C18 113.7(6) . .
N1 In1 O5 C18 -86.3(3) . .
N2 In1 O5 C18 -157.9(3) . .
O3 In1 O5 C18 120.3(3) 8_556 .
O2 In1 O5 C18 -6.7(3) . .
O4 In1 O5 C18 63.1(3) 8_556 .
C1 In1 O5 C18 9.5(5) . .
C11 In1 O5 C18 92.0(3) 8_556 .
