# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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

data_InPF-12
_database_code_depnum_ccdc_archive 'CCDC 1023844'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H40 F18 In2 N4 O12, 2(H2 O)'
_chemical_formula_sum            'C75 H44 F18 In2 N4 O14'
_chemical_formula_weight         1796.78

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'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   33.0893(4)
_cell_length_b                   12.9108(2)
_cell_length_c                   22.2089(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.9560(10)
_cell_angle_gamma                90.00
_cell_volume                     7272.79(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5054
_cell_measurement_theta_min      5.49
_cell_measurement_theta_max      63.79

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1945
_exptl_absorpt_correction_T_max  0.3757
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13466
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         5.49
_diffrn_reflns_theta_max         63.68
_reflns_number_total             5766
_reflns_number_gt                4739
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0575P)²+5.0563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5766
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_assembly
_atom_site_disorder_group
C1 C 0.15062(12) 0.9230(3) 0.08553(18) 0.0549(8) Uani 1 1 d . . .
C2 C 0.10649(11) 0.8742(3) 0.07852(18) 0.0535(8) Uani 1 1 d . . .
C3 C 0.08784(14) 0.9207(3) 0.1125(2) 0.0639(9) Uani 1 1 d . . .
H3 H 0.1008 0.9853 0.1362 0.077 Uiso 1 1 calc R . .
C4 C 0.08614(14) 0.7795(3) 0.0427(2) 0.0631(9) Uani 1 1 d . . .
H4 H 0.0982 0.7472 0.0193 0.076 Uiso 1 1 calc R . .
C5 C 0.04815(13) 0.7319(3) 0.0409(2) 0.0604(9) Uani 1 1 d . . .
H5 H 0.0342 0.6688 0.0152 0.072 Uiso 1 1 calc R . .
C6 C 0.05010(13) 0.8726(3) 0.1120(2) 0.0623(9) Uani 1 1 d . . .
H6 H 0.0380 0.9049 0.1352 0.075 Uiso 1 1 calc R . .
C7 C 0.03032(11) 0.7763(3) 0.07680(17) 0.0496(8) Uani 1 1 d . . .
C8 C -0.00801(11) 0.7136(3) 0.07982(18) 0.0508(8) Uani 1 1 d . . .
C9 C -0.02999(16) 0.7778(4) 0.1121(2) 0.0730(11) Uani 1 1 d . . .
C10 C 0.02443(14) 0.6232(4) 0.1379(2) 0.0700(11) Uani 1 1 d . . .
C11 C 0.30556(13) 0.9135(3) 0.2667(2) 0.0630(10) Uani 1 1 d . . .
C12 C -0.14685(12) 0.6192(3) -0.15225(19) 0.0553(8) Uani 1 1 d . . .
C13 C -0.12471(13) 0.5525(3) -0.0901(2) 0.0607(9) Uani 1 1 d . . .
H13 H -0.1399 0.4879 -0.0982 0.073 Uiso 1 1 calc R . .
C14 C -0.12396(14) 0.7138(3) -0.1390(2) 0.0731(11) Uani 1 1 d . . .
H14 H -0.1390 0.7601 -0.1805 0.088 Uiso 1 1 calc R . .
C15 C -0.07993(13) 0.5805(3) -0.0154(2) 0.0586(9) Uani 1 1 d . . .
H15 H -0.0657 0.5350 0.0263 0.070 Uiso 1 1 calc R . .
C16 C -0.07901(14) 0.7421(3) -0.0652(2) 0.0693(11) Uani 1 1 d . . .
H16 H -0.0639 0.8066 -0.0577 0.083 Uiso 1 1 calc R . .
C17 C -0.05630(11) 0.6753(3) -0.00242(17) 0.0487(7) Uani 1 1 d . . .
C18 C 0.30722(14) 0.9068(3) 0.1114(2) 0.0615(9) Uani 1 1 d . . .
C19 C 0.35751(12) 0.8562(3) 0.1402(2) 0.0525(8) Uani 1 1 d . . .
C20 C 0.40404(14) 0.8829(3) 0.2126(2) 0.0691(10) Uani 1 1 d . . .
H20 H 0.4047 0.9384 0.2399 0.083 Uiso 1 1 calc R . .
C22 C 0.40359(12) 0.7236(3) 0.13103(19) 0.0567(8) Uani 1 1 d . . .
H22 H 0.4034 0.6710 0.1022 0.068 Uiso 1 1 calc R . .
C23 C 0.44951(12) 0.8284(3) 0.2451(2) 0.0666(10) Uani 1 1 d . . .
H23 H 0.4805 0.8470 0.2943 0.080 Uiso 1 1 calc R . .
C24 C 0.44985(11) 0.7464(2) 0.20552(18) 0.0495(7) Uani 1 1 d . A .
C25 C 0.5000 0.6799(4) 0.2500 0.0609(14) Uani 1 2 d S . .
C26 C 0.4963(9) 0.6237(19) 0.3153(12) 0.061(5) Uani 0.47(5) 1 d P A 1
C27 C 0.17443(14) 1.0128(3) -0.0625(2) 0.0614(9) Uani 1 1 d . . .
H27 H 0.1759 0.9409 -0.0594 0.074 Uiso 1 1 calc R . .
C29 C 0.15029(13) 1.0593(4) -0.1347(2) 0.0689(10) Uani 1 1 d . . .
H29 H 0.1363 1.0192 -0.1789 0.083 Uiso 1 1 calc R . .
C30 C 0.14741(12) 1.1634(3) -0.1398(2) 0.0667(10) Uani 1 1 d . . .
H30 H 0.1305 1.1953 -0.1882 0.080 Uiso 1 1 calc R . .
C31 C 0.16968(11) 1.2237(3) -0.07283(19) 0.0543(8) Uani 1 1 d . . .
C32 C 0.16899(15) 1.3341(3) -0.0739(3) 0.0702(11) Uani 1 1 d . . .
H32 H 0.1519 1.3692 -0.1212 0.084 Uiso 1 1 calc R . .
C33 C 0.19282(15) 1.3875(3) -0.0073(3) 0.0712(11) Uani 1 1 d . . .
H33 H 0.1919 1.4595 -0.0092 0.085 Uiso 1 1 calc R . .
C35 C 0.21953(13) 1.3372(3) 0.0666(2) 0.0581(9) Uani 1 1 d . . .
C36 C 0.24754(15) 1.3915(3) 0.1383(3) 0.0681(10) Uani 1 1 d . . .
H36 H 0.2486 1.4635 0.1394 0.082 Uiso 1 1 calc R . .
C37 C 0.27307(14) 1.3354(3) 0.2061(2) 0.0697(10) Uani 1 1 d . . .
H37 H 0.2922 1.3695 0.2541 0.084 Uiso 1 1 calc R . .
C38 C 0.27062(14) 1.2278(3) 0.2039(2) 0.0630(9) Uani 1 1 d . . .
H38 H 0.2877 1.1916 0.2507 0.076 Uiso 1 1 calc R . .
C26B C 0.5036(7) 0.5996(18) 0.2964(17) 0.079(6) Uani 0.53(5) 1 d P . 2
F1 F -0.05310(9) 0.8641(2) 0.07009(17) 0.0922(8) Uani 1 1 d . . .
F2 F -0.06626(10) 0.7243(2) 0.10779(17) 0.1046(9) Uani 1 1 d . . .
F5 F 0.03473(9) 0.5504(2) 0.10681(14) 0.0833(7) Uani 1 1 d . . .
F6 F 0.00106(10) 0.5750(2) 0.16090(13) 0.0941(8) Uani 1 1 d . . .
F7 F 0.4483(6) 0.585(2) 0.2808(8) 0.096(5) Uani 0.47(5) 1 d P A 1
F8 F 0.5048(8) 0.688(2) 0.3695(12) 0.089(4) Uani 0.47(5) 1 d P A 1
F9 F 0.5305(7) 0.5452(14) 0.3508(13) 0.108(7) Uani 0.47(5) 1 d P A 1
F7B F 0.4571(4) 0.5478(13) 0.2565(16) 0.116(8) Uani 0.53(5) 1 d P A 2
F8B F 0.5119(7) 0.643(2) 0.3585(12) 0.096(7) Uani 0.53(5) 1 d P A 2
F9B F 0.5403(5) 0.5269(10) 0.3242(16) 0.113(6) Uani 0.53(5) 1 d P A 2
In1 In 0.238182(7) 0.996602(16) 0.123986(12) 0.04698(11) Uani 1 1 d . . .
N1 N 0.19551(9) 1.0670(2) 0.00259(14) 0.0474(6) Uani 1 1 d . . .
N2 N 0.24462(9) 1.1747(2) 0.13697(15) 0.0494(6) Uani 1 1 d . . .
O2 O 0.16882(8) 0.87959(19) 0.05742(14) 0.0608(6) Uani 1 1 d . . .
O3 O 0.29173(11) 1.0078(2) 0.25588(16) 0.0745(8) Uani 1 1 d . . .
O4 O 0.28158(9) 0.8507(2) 0.21130(14) 0.0716(7) Uani 1 1 d . . .
O5 O 0.31149(12) 0.98932(18) 0.14692(19) 0.0643(7) Uani 1 1 d . . .
O7 O 0.2604(3) 0.6502(5) 0.1127(4) 0.150(3) Uiso 0.762(9) 1 d P B 3
H7A H 0.2356 0.6662 0.1134 0.180 Uiso 0.76 1 d P B 3
H7B H 0.2858 0.6478 0.1515 0.180 Uiso 0.76 1 d P B 3
O8 O 0.3280(8) 0.5832(14) 0.2438(11) 0.138(8) Uiso 0.238(9) 1 d P B 4
H8A H 0.3016 0.6034 0.2291 0.166 Uiso 0.24 1 d P B 4
H8B H 0.3309 0.6388 0.2193 0.166 Uiso 0.24 1 d P B 4
C28 C 0.19399(10) 1.1717(2) -0.00180(17) 0.0445(7) Uani 1 1 d . . .
O1 O 0.17104(11) 1.00555(18) 0.12552(17) 0.0659(7) Uani 1 1 d . . .
F4 F 0.07108(9) 0.6557(2) 0.20282(13) 0.0997(9) Uani 1 1 d . . .
O6 O 0.26422(9) 0.8665(2) 0.05977(18) 0.0802(8) Uani 1 1 d . . .
C34 C 0.21979(11) 1.2286(2) 0.06951(18) 0.0460(7) Uani 1 1 d . . .
F3 F 0.00695(10) 0.8054(2) 0.18679(14) 0.0941(8) Uani 1 1 d . . .
C21 C 0.35797(12) 0.7775(3) 0.09898(19) 0.0551(8) Uani 1 1 d . . .
H21 H 0.3272 0.7606 0.0490 0.066 Uiso 1 1 calc R . .


_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
C1 O2 1.245(4) . ?
C1 O1 1.270(4) . ?
C1 C2 1.504(5) . ?
C1 In1 2.617(3) . ?
C2 C4 1.376(5) . ?
C2 C3 1.383(5) . ?
C3 C6 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C7 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.542(4) . ?
C8 C17 1.545(4) . ?
C8 C10 1.550(5) . ?
C8 C9 1.549(5) . ?
C9 F3 1.330(4) . ?
C9 F1 1.334(5) . ?
C9 F2 1.334(4) . ?
C10 F6 1.323(4) . ?
C10 F4 1.333(4) . ?
C10 F5 1.335(5) . ?
C11 O4 1.244(5) . ?
C11 O3 1.268(4) . ?
C11 C12 1.502(4) 8_566 ?
C11 In1 2.663(3) . ?
C12 C14 1.366(5) . ?
C12 C13 1.373(5) . ?
C12 C11 1.502(4) 8_465 ?
C13 C15 1.386(4) . ?
C13 H13 0.9300 . ?
C14 C16 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C17 1.380(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9300 . ?
C18 O6 1.231(4) . ?
C18 O5 1.278(4) . ?
C18 C19 1.497(4) . ?
C19 C21 1.373(5) . ?
C19 C20 1.377(5) . ?
C20 C23 1.373(5) . ?
C20 H20 0.9300 . ?
C22 C21 1.375(4) . ?
C22 C24 1.384(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.380(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.537(4) . ?
C25 C26B 1.41(2) 2_655 ?
C25 C26B 1.41(2) . ?
C25 C24 1.537(4) 2_655 ?
C25 C26 1.70(2) 2_655 ?
C25 C26 1.70(2) . ?
C26 F8 1.33(3) . ?
C26 F9 1.34(3) . ?
C26 F7 1.34(2) . ?
C27 N1 1.330(4) . ?
C27 C29 1.387(5) . ?
C27 H27 0.9300 . ?
C29 C30 1.347(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.398(5) . ?
C30 H30 0.9300 . ?
C31 C28 1.399(4) . ?
C31 C32 1.425(5) . ?
C32 C33 1.337(6) . ?
C32 H32 0.9300 . ?
C33 C35 1.425(5) . ?
C33 H33 0.9300 . ?
C35 C34 1.404(4) . ?
C35 C36 1.411(5) . ?
C36 C37 1.368(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(5) . ?
C37 H37 0.9300 . ?
C38 N2 1.333(4) . ?
C38 H38 0.9300 . ?
C26B F8B 1.34(2) . ?
C26B F9B 1.33(2) . ?
C26B F7B 1.360(19) . ?
C26B C26B 1.92(7) 2_655 ?
In1 O5 2.137(3) . ?
In1 O1 2.247(3) . ?
In1 O3 2.253(3) . ?
In1 N1 2.280(2) . ?
In1 N2 2.310(3) . ?
In1 O2 2.319(2) . ?
In1 O4 2.407(3) . ?
N1 C28 1.354(4) . ?
N2 C34 1.350(4) . ?
O7 H7A 0.8567 . ?
O7 H7B 0.7209 . ?
O8 H8A 0.7545 . ?
O8 H8B 0.9413 . ?
C28 C34 1.428(4) . ?
C21 H21 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 C1 O1 121.1(3) . . ?
O2 C1 C2 120.7(3) . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 In1 62.36(17) . . ?
O1 C1 In1 59.09(18) . . ?
C2 C1 In1 169.7(2) . . ?
C4 C2 C3 118.6(3) . . ?
C4 C2 C1 120.9(3) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 C6 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C6 C3 H3 119.5 . . ?
C2 C4 C5 120.7(3) . . ?
C2 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C7 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C7 C5 H5 119.4 . . ?
C3 C6 C7 120.2(3) . . ?
C3 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C5 C7 C6 118.2(3) . . ?
C5 C7 C8 118.3(3) . . ?
C6 C7 C8 123.3(3) . . ?
C7 C8 C17 111.8(3) . . ?
C7 C8 C10 106.4(3) . . ?
C17 C8 C10 112.4(3) . . ?
C7 C8 C9 112.5(3) . . ?
C17 C8 C9 106.4(3) . . ?
C10 C8 C9 107.3(3) . . ?
F3 C9 F1 107.7(4) . . ?
F3 C9 F2 107.0(3) . . ?
F1 C9 F2 107.3(4) . . ?
F3 C9 C8 113.1(3) . . ?
F1 C9 C8 110.6(3) . . ?
F2 C9 C8 110.9(3) . . ?
F6 C10 F4 106.8(3) . . ?
F6 C10 F5 106.0(4) . . ?
F4 C10 F5 106.1(3) . . ?
F6 C10 C8 114.3(3) . . ?
F4 C10 C8 111.4(3) . . ?
F5 C10 C8 111.7(3) . . ?
O4 C11 O3 121.0(3) . . ?
O4 C11 C12 120.9(4) . 8_566 ?
O3 C11 C12 118.0(4) . 8_566 ?
O4 C11 In1 64.57(19) . . ?
O3 C11 In1 57.53(19) . . ?
C12 C11 In1 166.2(3) 8_566 . ?
C14 C12 C13 118.7(3) . . ?
C14 C12 C11 121.3(3) . 8_465 ?
C13 C12 C11 120.0(3) . 8_465 ?
C12 C13 C15 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C15 C13 H13 119.7 . . ?
C12 C14 C16 121.2(4) . . ?
C12 C14 H14 119.4 . . ?
C16 C14 H14 119.4 . . ?
C17 C15 C13 120.5(3) . . ?
C17 C15 H15 119.7 . . ?
C13 C15 H15 119.7 . . ?
C14 C16 C17 120.5(3) . . ?
C14 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C15 C17 C16 118.4(3) . . ?
C15 C17 C8 123.3(3) . . ?
C16 C17 C8 118.2(3) . . ?
O6 C18 O5 122.1(3) . . ?
O6 C18 C19 121.0(4) . . ?
O5 C18 C19 116.7(3) . . ?
C21 C19 C20 118.7(3) . . ?
C21 C19 C18 121.6(3) . . ?
C20 C19 C18 119.5(3) . . ?
C23 C20 C19 120.8(3) . . ?
C23 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C21 C22 C24 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C24 C22 H22 119.5 . . ?
C20 C23 C24 120.8(3) . . ?
C20 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C22 118.0(3) . . ?
C23 C24 C25 117.8(3) . . ?
C22 C24 C25 123.9(3) . . ?
C26B C25 C26B 86(3) 2_655 . ?
C26B C25 C24 115.4(11) 2_655 2_655 ?
C26B C25 C24 113.0(8) . 2_655 ?
C26B C25 C24 113.0(8) 2_655 . ?
C26B C25 C24 115.4(11) . . ?
C24 C25 C24 112.0(4) 2_655 . ?
C26B C25 C26 23.0(11) 2_655 2_655 ?
C26B C25 C26 107(2) . 2_655 ?
C24 C25 C26 98.5(10) 2_655 2_655 ?
C24 C25 C26 109.3(7) . 2_655 ?
C26B C25 C26 107(2) 2_655 . ?
C26B C25 C26 23.0(11) . . ?
C24 C25 C26 109.3(7) 2_655 . ?
C24 C25 C26 98.5(10) . . ?
C26 C25 C26 129(2) 2_655 . ?
F8 C26 F9 109.2(15) . . ?
F8 C26 F7 103.6(14) . . ?
F9 C26 F7 107.1(15) . . ?
F8 C26 C25 114.8(15) . . ?
F9 C26 C25 109.2(14) . . ?
F7 C26 C25 112.4(13) . . ?
N1 C27 C29 122.6(4) . . ?
N1 C27 H27 118.7 . . ?
C29 C27 H27 118.7 . . ?
C30 C29 C27 119.1(4) . . ?
C30 C29 H29 120.4 . . ?
C27 C29 H29 120.4 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C28 117.5(3) . . ?
C30 C31 C32 123.2(3) . . ?
C28 C31 C32 119.4(3) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C35 121.8(4) . . ?
C32 C33 H33 119.1 . . ?
C35 C33 H33 119.1 . . ?
C34 C35 C33 119.3(3) . . ?
C34 C35 C36 117.7(3) . . ?
C33 C35 C36 123.0(4) . . ?
C37 C36 C35 118.2(4) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C36 C37 C38 120.7(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N2 C38 C37 122.3(4) . . ?
N2 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
F8B C26B F9B 107.1(17) . . ?
F8B C26B F7B 105.9(13) . . ?
F9B C26B F7B 105.6(14) . . ?
F8B C26B C25 108.1(15) . . ?
F9B C26B C25 118.6(14) . . ?
F7B C26B C25 110.8(15) . . ?
F8B C26B C26B 155.0(14) . 2_655 ?
F9B C26B C26B 86.8(10) . 2_655 ?
F7B C26B C26B 89.5(16) . 2_655 ?
C25 C26B C26B 47.2(15) . 2_655 ?
O5 In1 O1 168.80(11) . . ?
O5 In1 O3 82.44(12) . . ?
O1 In1 O3 86.36(11) . . ?
O5 In1 N1 92.61(10) . . ?
O1 In1 N1 97.47(10) . . ?
O3 In1 N1 152.19(10) . . ?
O5 In1 N2 90.83(9) . . ?
O1 In1 N2 87.69(9) . . ?
O3 In1 N2 80.87(9) . . ?
N1 In1 N2 71.83(9) . . ?
O5 In1 O2 129.10(10) . . ?
O1 In1 O2 57.29(9) . . ?
O3 In1 O2 120.05(10) . . ?
N1 In1 O2 84.16(9) . . ?
N2 In1 O2 134.61(8) . . ?
O5 In1 O4 76.99(9) . . ?
O1 In1 O4 96.44(9) . . ?
O3 In1 O4 55.85(9) . . ?
N1 In1 O4 149.38(10) . . ?
N2 In1 O4 135.96(9) . . ?
O2 In1 O4 80.67(8) . . ?
O5 In1 C1 155.67(11) . . ?
O1 In1 C1 29.00(10) . . ?
O3 In1 C1 103.24(11) . . ?
N1 In1 C1 92.52(9) . . ?
N2 In1 C1 113.35(10) . . ?
O2 In1 C1 28.39(10) . . ?
O4 In1 C1 86.63(9) . . ?
O5 In1 C11 75.17(11) . . ?
O1 In1 C11 94.75(11) . . ?
O3 In1 C11 28.36(11) . . ?
N1 In1 C11 167.77(10) . . ?
N2 In1 C11 108.22(12) . . ?
O2 In1 C11 103.04(10) . . ?
O4 In1 C11 27.83(11) . . ?
C1 In1 C11 98.47(10) . . ?
C27 N1 C28 118.5(3) . . ?
C27 N1 In1 124.7(2) . . ?
C28 N1 In1 116.7(2) . . ?
C38 N2 C34 118.0(3) . . ?
C38 N2 In1 126.4(2) . . ?
C34 N2 In1 115.6(2) . . ?
C1 O2 In1 89.2(2) . . ?
C11 O3 In1 94.1(2) . . ?
C11 O4 In1 87.6(2) . . ?
C18 O5 In1 103.3(2) . . ?
H7A O7 H7B 112.6 . . ?
H8A O8 H8B 90.2 . . ?
N1 C28 C31 121.9(3) . . ?
N1 C28 C34 117.7(3) . . ?
C31 C28 C34 120.3(3) . . ?
C1 O1 In1 91.9(2) . . ?
N2 C34 C35 123.2(3) . . ?
N2 C34 C28 118.0(3) . . ?
C35 C34 C28 118.7(3) . . ?
C22 C21 C19 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C19 C21 H21 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        63.68
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.059
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InPF-13
_database_code_depnum_ccdc_archive 'CCDC 1023845'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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'

_cell_length_a                   32.6149(5)
_cell_length_b                   12.4824(2)
_cell_length_c                   21.4240(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.0550(10)
_cell_angle_gamma                90.00
_cell_volume                     6772.97(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5876
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      63.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    6.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8316
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.49
_diffrn_reflns_theta_max         64.36
_reflns_number_total             5474
_reflns_number_gt                4539
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0423P)²+21.1417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5474
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_assembly
_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 . . .


_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
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_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 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_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
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 . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        64.36
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.075

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

data_InPF-14
_database_code_depnum_ccdc_archive 'CCDC 1023846'
_audit_update_record             
;
2014-09-11 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C61 H32 F18 In2 N2 O12'
_chemical_formula_sum            'C61 H32 F18 In2 N2 O12'
_chemical_formula_weight         1556.53

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   38.2784(11)
_cell_length_b                   7.7778(2)
_cell_length_c                   26.8178(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.8310(10)
_cell_angle_gamma                90.00
_cell_volume                     6131.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    7.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2707
_exptl_absorpt_correction_T_max  0.7650
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18184
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         6.02
_diffrn_reflns_theta_max         64.01
_reflns_number_total             4937
_reflns_number_gt                3578
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0502P)²+11.6770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4937
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1308
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_assembly
_atom_site_disorder_group
C1 C 0.0971(2) -0.2142(8) -0.0270(3) 0.0660(15) Uani 1 1 d . A .
C2 C 0.07330(19) -0.3353(7) -0.0829(3) 0.0634(14) Uani 1 1 d . . .
C3 C 0.0950(2) -0.4792(8) -0.0815(3) 0.0720(17) Uani 1 1 d . . .
H3 H 0.1250 -0.5010 -0.0451 0.086 Uiso 1 1 calc R . .
C4 C 0.02843(19) -0.3055(8) -0.1368(3) 0.0676(15) Uani 1 1 d . . .
H4 H 0.0134 -0.2099 -0.1379 0.081 Uiso 1 1 calc R . .
C5 C 0.07269(19) -0.5907(8) -0.1332(3) 0.0713(16) Uani 1 1 d . . .
H5 H 0.0877 -0.6875 -0.1316 0.086 Uiso 1 1 calc R . .
C6 C 0.00588(19) -0.4161(8) -0.1890(3) 0.0659(15) Uani 1 1 d . . .
H6 H -0.0242 -0.3944 -0.2251 0.079 Uiso 1 1 calc R . .
C7 C 0.02767(18) -0.5593(7) -0.1881(3) 0.0580(13) Uani 1 1 d . . .
C8 C 0.0000 -0.6733(9) -0.2500 0.060(2) Uani 1 2 d S . .
C9 C 0.0299(2) -0.7906(8) -0.2552(4) 0.0800(19) Uani 1 1 d . . .
C10 C 0.19265(18) 0.2250(7) 0.1020(3) 0.0615(14) Uani 1 1 d . A .
C11 C 0.22541(18) 0.3625(7) 0.1175(3) 0.0566(13) Uani 1 1 d . . .
C12 C 0.22918(19) 0.4136(8) 0.0720(3) 0.0660(15) Uani 1 1 d . . .
H12 H 0.2109 0.3629 0.0311 0.079 Uiso 1 1 calc R . .
C13 C 0.25373(18) 0.4357(7) 0.1786(3) 0.0569(13) Uani 1 1 d . . .
H13 H 0.2517 0.4018 0.2099 0.068 Uiso 1 1 calc R . .
C14 C 0.2599(2) 0.5394(8) 0.0866(3) 0.0696(16) Uani 1 1 d . . .
H14 H 0.2617 0.5740 0.0551 0.084 Uiso 1 1 calc R . .
C15 C 0.28493(18) 0.5584(7) 0.1934(3) 0.0581(14) Uani 1 1 d . . .
H15 H 0.3043 0.6045 0.2350 0.070 Uiso 1 1 calc R . .
C16 C 0.28806(18) 0.6147(7) 0.1474(3) 0.0567(13) Uani 1 1 d . . .
C17 C 0.3246(2) 0.7490(7) 0.1667(3) 0.0648(15) Uani 1 1 d . . .
C18 C 0.3088(3) 0.8569(10) 0.1057(4) 0.086(2) Uani 1 1 d . . .
C19 C 0.3666(3) 0.6447(11) 0.1910(5) 0.102(3) Uani 1 1 d . . .
C20 C 0.33312(19) 0.8793(7) 0.2163(3) 0.0582(14) Uani 1 1 d . . .
C21 C 0.29633(19) 0.9391(7) 0.2101(3) 0.0579(13) Uani 1 1 d . . .
H21 H 0.2675 0.8948 0.1776 0.069 Uiso 1 1 calc R . .
C22 C 0.3754(2) 0.9490(8) 0.2643(3) 0.0755(18) Uani 1 1 d . . .
H22 H 0.4004 0.9102 0.2691 0.091 Uiso 1 1 calc R . .
C23 C 0.30196(18) 1.0629(7) 0.2514(3) 0.0583(14) Uani 1 1 d . . .
H23 H 0.2770 1.1005 0.2470 0.070 Uiso 1 1 calc R . .
C24 C 0.3814(2) 1.0747(8) 0.3052(3) 0.0727(17) Uani 1 1 d . . .
H24 H 0.4101 1.1216 0.3368 0.087 Uiso 1 1 calc R . .
C25 C 0.34448(19) 1.1316(6) 0.2994(3) 0.0584(14) Uani 1 1 d . . .
C26 C 0.3506(2) 1.2673(7) 0.3437(3) 0.0638(14) Uani 1 1 d . . .
C27 C 0.0534(4) 0.1643(12) 0.0570(6) 0.105(4) Uani 0.764(10) 1 d P A 2
H27 H 0.0533 0.0582 0.0729 0.126 Uiso 1 1 calc R A 2
C28 C 0.0891(3) 0.3564(11) 0.0441(5) 0.086(3) Uani 0.764(10) 1 d P A 2
H28 H 0.1156 0.3916 0.0524 0.104 Uiso 1 1 calc R A 2
C29 C 0.0207(5) 0.2811(14) 0.0403(8) 0.114(5) Uani 0.764(10) 1 d P A 2
H29 H 0.0009 0.2584 0.0484 0.137 Uiso 1 1 calc R A 2
C30 C 0.0568(4) 0.4775(12) 0.0244(7) 0.087(4) Uani 0.764(10) 1 d P A 2
H30 H 0.0621 0.5913 0.0202 0.104 Uiso 1 1 calc R A 2
C30A C 0.0357(17) 0.412(5) -0.020(3) 0.110(15) Uani 0.236(10) 1 d P A 1
C29A C 0.0071(9) 0.262(4) -0.0108(18) 0.078(10) Uani 0.236(10) 1 d P A 1
C28A C 0.0690(11) 0.280(4) 0.001(2) 0.086(3) Uani 0.236(10) 1 d P A 1
C27A C 0.0394(13) 0.152(4) 0.004(2) 0.105(4) Uani 0.236(10) 1 d P A 1
C31 C 0.01764(19) 0.4349(7) 0.0109(3) 0.0625(15) Uani 1 1 d . . .
F1 F 0.00700(14) -0.8630(5) -0.3133(2) 0.1032(13) Uani 1 1 d . . .
F2 F 0.04945(13) -0.9174(5) -0.2119(2) 0.1023(13) Uani 1 1 d . . .
F3 F 0.06386(12) -0.7000(5) -0.24559(19) 0.0880(11) Uani 1 1 d . . .
F4 F 0.31149(17) 0.7683(7) 0.0653(2) 0.1225(17) Uani 1 1 d . . .
F5 F 0.26761(18) 0.9150(6) 0.0733(2) 0.1062(13) Uani 1 1 d . . .
F6 F 0.33677(19) 0.9924(6) 0.1252(3) 0.1246(18) Uani 1 1 d . . .
F7 F 0.39881(14) 0.7397(7) 0.1973(2) 0.1275(19) Uani 1 1 d . . .
F8 F 0.35781(15) 0.5142(6) 0.1533(3) 0.131(2) Uani 1 1 d . . .
F9 F 0.38642(14) 0.5818(6) 0.2499(3) 0.1149(16) Uani 1 1 d . . .
In1 In 0.135444(12) -0.01320(4) 0.072796(18) 0.05790(17) Uani 1 1 d . . .
N1 N 0.08510(16) 0.1924(6) 0.0521(2) 0.0669(13) Uani 1 1 d . . .
O1 O 0.07577(14) -0.0915(6) -0.0275(2) 0.0803(12) Uani 1 1 d . . .
O2 O 0.13825(13) -0.2393(6) 0.0226(2) 0.0796(12) Uani 1 1 d . . .
O3 O 0.18929(13) 0.1817(5) 0.14395(19) 0.0695(11) Uani 1 1 d . . .
O4 O 0.16738(14) 0.1551(6) 0.0468(2) 0.0745(11) Uani 1 1 d . . .
O5 O 0.31773(13) 1.3159(5) 0.33946(19) 0.0738(11) Uani 1 1 d . . .
O6 O 0.38983(14) 1.3314(5) 0.3872(2) 0.0750(11) 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
C1 O1 1.251(7) . ?
C1 O2 1.266(7) . ?
C1 C2 1.489(8) . ?
C1 In1 2.594(6) . ?
C2 C3 1.379(8) . ?
C2 C4 1.383(7) . ?
C3 C5 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.376(8) . ?
C4 H4 0.9300 . ?
C5 C7 1.395(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.552(7) . ?
C8 C9 1.539(8) . ?
C8 C9 1.539(8) 2_554 ?
C8 C7 1.552(7) 2_554 ?
C9 F2 1.330(8) . ?
C9 F1 1.329(7) . ?
C9 F3 1.350(7) . ?
C10 O3 1.256(7) . ?
C10 O4 1.261(7) . ?
C10 C11 1.491(7) . ?
C10 In1 2.577(6) . ?
C11 C12 1.376(7) . ?
C11 C13 1.382(7) . ?
C12 C14 1.380(8) . ?
C12 H12 0.9300 . ?
C13 C15 1.374(7) . ?
C13 H13 0.9300 . ?
C14 C16 1.383(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.544(7) . ?
C17 C19 1.524(9) . ?
C17 C20 1.532(7) . ?
C17 C18 1.574(9) . ?
C18 F5 1.299(9) . ?
C18 F4 1.342(8) . ?
C18 F6 1.348(7) . ?
C19 F8 1.316(8) . ?
C19 F9 1.330(10) . ?
C19 F7 1.353(8) . ?
C20 C22 1.379(8) . ?
C20 C21 1.388(7) . ?
C21 C23 1.377(7) . ?
C21 H21 0.9300 . ?
C22 C24 1.375(8) . ?
C22 H22 0.9300 . ?
C23 C25 1.381(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.491(7) . ?
C26 O5 1.246(7) . ?
C26 O6 1.274(7) . ?
C26 In1 2.585(6) 4_565 ?
C27 N1 1.322(10) . ?
C27 C29 1.368(13) . ?
C27 H27 0.9300 . ?
C28 N1 1.318(10) . ?
C28 C30 1.362(13) . ?
C28 H28 0.9300 . ?
C29 C31 1.396(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.340(12) . ?
C30 H30 0.9300 . ?
C30A C31 1.38(4) . ?
C30A C28A 1.44(5) . ?
C29A C27A 1.34(4) . ?
C29A C31 1.42(3) . ?
C28A N1 1.28(4) . ?
C27A N1 1.39(4) . ?
C31 C31 1.476(11) 5_565 ?
In1 O4 2.187(4) . ?
In1 O6 2.208(4) 4_535 ?
In1 O1 2.226(4) . ?
In1 O2 2.260(4) . ?
In1 O5 2.261(4) 4_535 ?
In1 O3 2.269(4) . ?
In1 N1 2.282(5) . ?
In1 C26 2.585(6) 4_535 ?
O5 In1 2.261(4) 4_565 ?
O6 In1 2.208(4) 4_565 ?

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
O1 C1 O2 119.6(6) . . ?
O1 C1 C2 119.8(5) . . ?
O2 C1 C2 120.5(6) . . ?
O1 C1 In1 59.0(3) . . ?
O2 C1 In1 60.6(3) . . ?
C2 C1 In1 175.9(4) . . ?
C3 C2 C4 119.2(6) . . ?
C3 C2 C1 121.1(5) . . ?
C4 C2 C1 119.8(5) . . ?
C5 C3 C2 120.7(6) . . ?
C5 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C6 C4 C2 120.5(5) . . ?
C6 C4 H4 119.7 . . ?
C2 C4 H4 119.7 . . ?
C3 C5 C7 120.2(5) . . ?
C3 C5 H5 119.9 . . ?
C7 C5 H5 119.9 . . ?
C4 C6 C7 120.5(5) . . ?
C4 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C5 118.9(5) . . ?
C6 C7 C8 116.8(5) . . ?
C5 C7 C8 124.3(5) . . ?
C9 C8 C9 107.3(7) . 2_554 ?
C9 C8 C7 113.4(3) . . ?
C9 C8 C7 106.3(3) 2_554 . ?
C9 C8 C7 106.3(3) . 2_554 ?
C9 C8 C7 113.4(3) 2_554 2_554 ?
C7 C8 C7 110.3(6) . 2_554 ?
F2 C9 F1 106.9(5) . . ?
F2 C9 F3 106.7(5) . . ?
F1 C9 F3 106.0(6) . . ?
F2 C9 C8 113.3(6) . . ?
F1 C9 C8 112.8(5) . . ?
F3 C9 C8 110.8(5) . . ?
O3 C10 O4 119.6(5) . . ?
O3 C10 C11 119.6(6) . . ?
O4 C10 C11 120.7(5) . . ?
O3 C10 In1 61.7(3) . . ?
O4 C10 In1 58.0(3) . . ?
C11 C10 In1 178.7(5) . . ?
C12 C11 C13 119.0(5) . . ?
C12 C11 C10 120.5(5) . . ?
C13 C11 C10 120.4(5) . . ?
C11 C12 C14 120.5(6) . . ?
C11 C12 H12 119.7 . . ?
C14 C12 H12 119.7 . . ?
C15 C13 C11 120.3(5) . . ?
C15 C13 H13 119.9 . . ?
C11 C13 H13 119.9 . . ?
C12 C14 C16 120.9(6) . . ?
C12 C14 H14 119.5 . . ?
C16 C14 H14 119.5 . . ?
C13 C15 C16 121.2(5) . . ?
C13 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C14 C16 C15 118.0(5) . . ?
C14 C16 C17 122.4(5) . . ?
C15 C16 C17 119.4(5) . . ?
C19 C17 C20 113.6(5) . . ?
C19 C17 C16 105.3(5) . . ?
C20 C17 C16 112.5(4) . . ?
C19 C17 C18 109.1(6) . . ?
C20 C17 C18 106.0(5) . . ?
C16 C17 C18 110.4(5) . . ?
F5 C18 F4 109.1(7) . . ?
F5 C18 F6 108.0(7) . . ?
F4 C18 F6 105.1(5) . . ?
F5 C18 C17 112.0(6) . . ?
F4 C18 C17 112.8(7) . . ?
F6 C18 C17 109.4(6) . . ?
F8 C19 F9 107.3(8) . . ?
F8 C19 F7 106.3(6) . . ?
F9 C19 F7 105.7(7) . . ?
F8 C19 C17 113.7(6) . . ?
F9 C19 C17 110.4(6) . . ?
F7 C19 C17 113.0(7) . . ?
C22 C20 C21 118.2(5) . . ?
C22 C20 C17 122.8(5) . . ?
C21 C20 C17 118.8(5) . . ?
C23 C21 C20 120.9(5) . . ?
C23 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C24 C22 C20 121.4(5) . . ?
C24 C22 H22 119.3 . . ?
C20 C22 H22 119.3 . . ?
C21 C23 C25 120.3(5) . . ?
C21 C23 H23 119.9 . . ?
C25 C23 H23 119.9 . . ?
C22 C24 C25 119.9(5) . . ?
C22 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C25 C24 119.2(5) . . ?
C23 C25 C26 120.4(5) . . ?
C24 C25 C26 120.4(5) . . ?
O5 C26 O6 119.6(5) . . ?
O5 C26 C25 120.6(5) . . ?
O6 C26 C25 119.8(5) . . ?
O5 C26 In1 61.0(3) . 4_565 ?
O6 C26 In1 58.6(3) . 4_565 ?
C25 C26 In1 175.9(4) . 4_565 ?
N1 C27 C29 124.3(8) . . ?
N1 C27 H27 117.9 . . ?
C29 C27 H27 117.9 . . ?
N1 C28 C30 124.3(8) . . ?
N1 C28 H28 117.9 . . ?
C30 C28 H28 117.9 . . ?
C27 C29 C31 118.9(8) . . ?
C27 C29 H29 120.6 . . ?
C31 C29 H29 120.6 . . ?
C31 C30 C28 120.8(8) . . ?
C31 C30 H30 119.6 . . ?
C28 C30 H30 119.6 . . ?
C31 C30A C28A 121(3) . . ?
C27A C29A C31 122(2) . . ?
N1 C28A C30A 120(3) . . ?
C29A C27A N1 120(3) . . ?
C30 C31 C30A 45(2) . . ?
C30 C31 C29 112.6(8) . . ?
C30A C31 C29 109.2(16) . . ?
C30 C31 C29A 108.7(15) . . ?
C30A C31 C29A 76(3) . . ?
C29 C31 C29A 47.0(14) . . ?
C30 C31 C31 121.3(7) . 5_565 ?
C30A C31 C31 122.3(16) . 5_565 ?
C29 C31 C31 122.4(7) . 5_565 ?
C29A C31 C31 122.7(12) . 5_565 ?
O4 In1 O6 172.05(15) . 4_535 ?
O4 In1 O1 97.41(16) . . ?
O6 In1 O1 90.43(17) 4_535 . ?
O4 In1 O2 91.49(16) . . ?
O6 In1 O2 93.81(16) 4_535 . ?
O1 In1 O2 58.02(15) . . ?
O4 In1 O5 116.81(15) . 4_535 ?
O6 In1 O5 58.32(14) 4_535 4_535 ?
O1 In1 O5 127.79(15) . 4_535 ?
O2 In1 O5 81.62(16) . 4_535 ?
O4 In1 O3 58.41(14) . . ?
O6 In1 O3 113.70(16) 4_535 . ?
O1 In1 O3 151.08(16) . . ?
O2 In1 O3 131.07(15) . . ?
O5 In1 O3 80.22(15) 4_535 . ?
O4 In1 N1 93.44(17) . . ?
O6 In1 N1 86.43(16) 4_535 . ?
O1 In1 N1 81.04(17) . . ?
O2 In1 N1 139.06(16) . . ?
O5 In1 N1 130.42(17) 4_535 . ?
O3 In1 N1 84.67(16) . . ?
O4 In1 C10 29.26(16) . . ?
O6 In1 C10 142.83(19) 4_535 . ?
O1 In1 C10 125.36(19) . . ?
O2 In1 C10 112.67(18) . . ?
O5 In1 C10 98.81(16) 4_535 . ?
O3 In1 C10 29.16(16) . . ?
N1 In1 C10 89.47(17) . . ?
O4 In1 C26 145.42(18) . 4_535 ?
O6 In1 C26 29.52(16) 4_535 4_535 ?
O1 In1 C26 110.44(18) . 4_535 ?
O2 In1 C26 86.54(17) . 4_535 ?
O5 In1 C26 28.82(15) 4_535 4_535 ?
O3 In1 C26 98.06(17) . 4_535 ?
N1 In1 C26 110.38(19) . 4_535 ?
C10 In1 C26 123.16(19) . 4_535 ?
O4 In1 C1 95.40(16) . . ?
O6 In1 C1 92.11(17) 4_535 . ?
O1 In1 C1 28.81(16) . . ?
O2 In1 C1 29.21(16) . . ?
O5 In1 C1 105.47(18) 4_535 . ?
O3 In1 C1 151.53(17) . . ?
N1 In1 C1 109.85(19) . . ?
C10 In1 C1 123.8(2) . . ?
C26 In1 C1 99.32(18) 4_535 . ?
C28A N1 C27 110.5(14) . . ?
C28A N1 C28 48.3(15) . . ?
C27 N1 C28 112.6(7) . . ?
C28A N1 C27A 71(2) . . ?
C27 N1 C27A 50.8(15) . . ?
C28 N1 C27A 106.0(13) . . ?
C28A N1 In1 112.9(15) . . ?
C27 N1 In1 123.1(5) . . ?
C28 N1 In1 123.4(5) . . ?
C27A N1 In1 115.4(15) . . ?
C1 O1 In1 92.2(4) . . ?
C1 O2 In1 90.2(4) . . ?
C10 O3 In1 89.1(3) . . ?
C10 O4 In1 92.8(3) . . ?
C26 O5 In1 90.2(3) . 4_565 ?
C26 O6 In1 91.9(3) . 4_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -174.9(6) . . . . ?
O2 C1 C2 C3 1.6(9) . . . . ?
In1 C1 C2 C3 -102(6) . . . . ?
O1 C1 C2 C4 3.9(8) . . . . ?
O2 C1 C2 C4 -179.6(6) . . . . ?
In1 C1 C2 C4 76(7) . . . . ?
C4 C2 C3 C5 0.9(9) . . . . ?
C1 C2 C3 C5 179.7(6) . . . . ?
C3 C2 C4 C6 -1.2(9) . . . . ?
C1 C2 C4 C6 -180.0(5) . . . . ?
C2 C3 C5 C7 0.2(10) . . . . ?
C2 C4 C6 C7 0.3(9) . . . . ?
C4 C6 C7 C5 0.8(9) . . . . ?
C4 C6 C7 C8 -178.1(5) . . . . ?
C3 C5 C7 C6 -1.1(9) . . . . ?
C3 C5 C7 C8 177.7(5) . . . . ?
C6 C7 C8 C9 160.7(5) . . . . ?
C5 C7 C8 C9 -18.1(8) . . . . ?
C6 C7 C8 C9 -81.7(6) . . . 2_554 ?
C5 C7 C8 C9 99.5(6) . . . 2_554 ?
C6 C7 C8 C7 41.6(4) . . . 2_554 ?
C5 C7 C8 C7 -137.2(6) . . . 2_554 ?
C9 C8 C9 F2 -46.7(4) 2_554 . . . ?
C7 C8 C9 F2 70.3(7) . . . . ?
C7 C8 C9 F2 -168.3(5) 2_554 . . . ?
C9 C8 C9 F1 74.8(5) 2_554 . . . ?
C7 C8 C9 F1 -168.1(5) . . . . ?
C7 C8 C9 F1 -46.8(7) 2_554 . . . ?
C9 C8 C9 F3 -166.5(7) 2_554 . . . ?
C7 C8 C9 F3 -49.5(7) . . . . ?
C7 C8 C9 F3 71.9(6) 2_554 . . . ?
O3 C10 C11 C12 -179.1(5) . . . . ?
O4 C10 C11 C12 -1.1(8) . . . . ?
In1 C10 C11 C12 -2(18) . . . . ?
O3 C10 C11 C13 3.5(8) . . . . ?
O4 C10 C11 C13 -178.5(5) . . . . ?
In1 C10 C11 C13 -179(100) . . . . ?
C13 C11 C12 C14 -1.8(9) . . . . ?
C10 C11 C12 C14 -179.2(5) . . . . ?
C12 C11 C13 C15 0.4(8) . . . . ?
C10 C11 C13 C15 177.8(5) . . . . ?
C11 C12 C14 C16 1.1(10) . . . . ?
C11 C13 C15 C16 1.6(8) . . . . ?
C12 C14 C16 C15 0.9(9) . . . . ?
C12 C14 C16 C17 176.7(5) . . . . ?
C13 C15 C16 C14 -2.3(8) . . . . ?
C13 C15 C16 C17 -178.2(5) . . . . ?
C14 C16 C17 C19 -86.5(7) . . . . ?
C15 C16 C17 C19 89.3(7) . . . . ?
C14 C16 C17 C20 149.4(6) . . . . ?
C15 C16 C17 C20 -34.9(7) . . . . ?
C14 C16 C17 C18 31.1(8) . . . . ?
C15 C16 C17 C18 -153.1(5) . . . . ?
C19 C17 C18 F5 164.4(6) . . . . ?
C20 C17 C18 F5 -73.0(7) . . . . ?
C16 C17 C18 F5 49.1(7) . . . . ?
C19 C17 C18 F4 40.8(7) . . . . ?
C20 C17 C18 F4 163.4(5) . . . . ?
C16 C17 C18 F4 -74.5(7) . . . . ?
C19 C17 C18 F6 -75.9(7) . . . . ?
C20 C17 C18 F6 46.8(7) . . . . ?
C16 C17 C18 F6 168.9(6) . . . . ?
C20 C17 C19 F8 169.3(7) . . . . ?
C16 C17 C19 F8 45.8(10) . . . . ?
C18 C17 C19 F8 -72.7(9) . . . . ?
C20 C17 C19 F9 48.6(8) . . . . ?
C16 C17 C19 F9 -74.8(7) . . . . ?
C18 C17 C19 F9 166.6(6) . . . . ?
C20 C17 C19 F7 -69.5(9) . . . . ?
C16 C17 C19 F7 167.0(6) . . . . ?
C18 C17 C19 F7 48.5(8) . . . . ?
C19 C17 C20 C22 26.1(9) . . . . ?
C16 C17 C20 C22 145.6(6) . . . . ?
C18 C17 C20 C22 -93.7(7) . . . . ?
C19 C17 C20 C21 -158.5(6) . . . . ?
C16 C17 C20 C21 -39.1(7) . . . . ?
C18 C17 C20 C21 81.7(6) . . . . ?
C22 C20 C21 C23 -1.0(9) . . . . ?
C17 C20 C21 C23 -176.6(5) . . . . ?
C21 C20 C22 C24 -0.1(10) . . . . ?
C17 C20 C22 C24 175.3(6) . . . . ?
C20 C21 C23 C25 0.9(9) . . . . ?
C20 C22 C24 C25 1.2(11) . . . . ?
C21 C23 C25 C24 0.3(9) . . . . ?
C21 C23 C25 C26 179.3(5) . . . . ?
C22 C24 C25 C23 -1.3(10) . . . . ?
C22 C24 C25 C26 179.7(6) . . . . ?
C23 C25 C26 O5 2.5(8) . . . . ?
C24 C25 C26 O5 -178.5(6) . . . . ?
C23 C25 C26 O6 -179.0(5) . . . . ?
C24 C25 C26 O6 0.0(8) . . . . ?
C23 C25 C26 In1 114(6) . . . 4_565 ?
C24 C25 C26 In1 -67(6) . . . 4_565 ?
N1 C27 C29 C31 6(2) . . . . ?
N1 C28 C30 C31 -1(2) . . . . ?
C31 C30A C28A N1 -6(6) . . . . ?
C31 C29A C27A N1 14(5) . . . . ?
C28 C30 C31 C30A -74(2) . . . . ?
C28 C30 C31 C29 21.5(18) . . . . ?
C28 C30 C31 C29A -29(2) . . . . ?
C28 C30 C31 C31 -179.6(10) . . . 5_565 ?
C28A C30A C31 C30 78(4) . . . . ?
C28A C30A C31 C29 -25(5) . . . . ?
C28A C30A C31 C29A -58(4) . . . . ?
C28A C30A C31 C31 -178(3) . . . 5_565 ?
C27 C29 C31 C30 -23.7(19) . . . . ?
C27 C29 C31 C30A 25(3) . . . . ?
C27 C29 C31 C29A 71.2(19) . . . . ?
C27 C29 C31 C31 177.7(11) . . . 5_565 ?
C27A C29A C31 C30 22(4) . . . . ?
C27A C29A C31 C30A 53(4) . . . . ?
C27A C29A C31 C29 -82(3) . . . . ?
C27A C29A C31 C31 172(3) . . . 5_565 ?
O3 C10 In1 O4 178.0(5) . . . . ?
C11 C10 In1 O4 1(18) . . . . ?
O3 C10 In1 O6 -3.4(5) . . . 4_535 ?
O4 C10 In1 O6 178.6(3) . . . 4_535 ?
C11 C10 In1 O6 179(100) . . . 4_535 ?
O3 C10 In1 O1 158.6(3) . . . . ?
O4 C10 In1 O1 -19.4(4) . . . . ?
C11 C10 In1 O1 -19(18) . . . . ?
O3 C10 In1 O2 -135.4(3) . . . . ?
O4 C10 In1 O2 46.5(4) . . . . ?
C11 C10 In1 O2 47(18) . . . . ?
O3 C10 In1 O5 -50.9(3) . . . 4_535 ?
O4 C10 In1 O5 131.1(3) . . . 4_535 ?
C11 C10 In1 O5 132(18) . . . 4_535 ?
O4 C10 In1 O3 -178.0(5) . . . . ?
C11 C10 In1 O3 -177(100) . . . . ?
O3 C10 In1 N1 80.0(3) . . . . ?
O4 C10 In1 N1 -98.0(3) . . . . ?
C11 C10 In1 N1 -97(18) . . . . ?
O3 C10 In1 C26 -34.2(4) . . . 4_535 ?
O4 C10 In1 C26 147.8(3) . . . 4_535 ?
C11 C10 In1 C26 148(18) . . . 4_535 ?
O3 C10 In1 C1 -166.3(3) . . . . ?
O4 C10 In1 C1 15.7(4) . . . . ?
C11 C10 In1 C1 16(18) . . . . ?
O1 C1 In1 O4 -95.5(4) . . . . ?
O2 C1 In1 O4 83.4(3) . . . . ?
C2 C1 In1 O4 -170(6) . . . . ?
O1 C1 In1 O6 87.1(4) . . . 4_535 ?
O2 C1 In1 O6 -94.0(3) . . . 4_535 ?
C2 C1 In1 O6 12(7) . . . 4_535 ?
O2 C1 In1 O1 178.9(6) . . . . ?
C2 C1 In1 O1 -75(6) . . . . ?
O1 C1 In1 O2 -178.9(6) . . . . ?
C2 C1 In1 O2 106(7) . . . . ?
O1 C1 In1 O5 144.7(3) . . . 4_535 ?
O2 C1 In1 O5 -36.4(4) . . . 4_535 ?
C2 C1 In1 O5 70(7) . . . 4_535 ?
O1 C1 In1 O3 -117.2(4) . . . . ?
O2 C1 In1 O3 61.7(5) . . . . ?
C2 C1 In1 O3 168(6) . . . . ?
O1 C1 In1 N1 0.1(4) . . . . ?
O2 C1 In1 N1 179.0(3) . . . . ?
C2 C1 In1 N1 -75(7) . . . . ?
O1 C1 In1 C10 -103.2(4) . . . . ?
O2 C1 In1 C10 75.7(4) . . . . ?
C2 C1 In1 C10 -178(100) . . . . ?
O1 C1 In1 C26 115.8(4) . . . 4_535 ?
O2 C1 In1 C26 -65.2(4) . . . 4_535 ?
C2 C1 In1 C26 41(7) . . . 4_535 ?
C30A C28A N1 C27 36(4) . . . . ?
C30A C28A N1 C28 -67(3) . . . . ?
C30A C28A N1 C27A 68(4) . . . . ?
C30A C28A N1 In1 178(3) . . . . ?
C29 C27 N1 C28A -37(2) . . . . ?
C29 C27 N1 C28 15.1(17) . . . . ?
C29 C27 N1 C27A -78(2) . . . . ?
C29 C27 N1 In1 -175.0(11) . . . . ?
C30 C28 N1 C28A 80(2) . . . . ?
C30 C28 N1 C27 -18.0(16) . . . . ?
C30 C28 N1 C27A 36(2) . . . . ?
C30 C28 N1 In1 172.1(9) . . . . ?
C29A C27A N1 C28A -75(3) . . . . ?
C29A C27A N1 C27 65(3) . . . . ?
C29A C27A N1 C28 -41(3) . . . . ?
C29A C27A N1 In1 178(3) . . . . ?
O4 In1 N1 C28A 40.5(17) . . . . ?
O6 In1 N1 C28A -147.4(17) 4_535 . . . ?
O1 In1 N1 C28A -56.4(17) . . . . ?
O2 In1 N1 C28A -55.8(17) . . . . ?
O5 In1 N1 C28A 170.7(17) 4_535 . . . ?
O3 In1 N1 C28A 98.3(17) . . . . ?
C10 In1 N1 C28A 69.5(17) . . . . ?
C26 In1 N1 C28A -165.0(17) 4_535 . . . ?
C1 In1 N1 C28A -56.5(17) . . . . ?
O4 In1 N1 C27 177.5(8) . . . . ?
O6 In1 N1 C27 -10.5(8) 4_535 . . . ?
O1 In1 N1 C27 80.5(8) . . . . ?
O2 In1 N1 C27 81.2(8) . . . . ?
O5 In1 N1 C27 -52.4(8) 4_535 . . . ?
O3 In1 N1 C27 -124.7(8) . . . . ?
C10 In1 N1 C27 -153.5(8) . . . . ?
C26 In1 N1 C27 -28.1(8) 4_535 . . . ?
C1 In1 N1 C27 80.5(8) . . . . ?
O4 In1 N1 C28 -13.6(7) . . . . ?
O6 In1 N1 C28 158.4(8) 4_535 . . . ?
O1 In1 N1 C28 -110.6(7) . . . . ?
O2 In1 N1 C28 -109.9(7) . . . . ?
O5 In1 N1 C28 116.5(7) 4_535 . . . ?
O3 In1 N1 C28 44.2(7) . . . . ?
C10 In1 N1 C28 15.4(7) . . . . ?
C26 In1 N1 C28 140.8(7) 4_535 . . . ?
C1 In1 N1 C28 -110.6(7) . . . . ?
O4 In1 N1 C27A 119.2(17) . . . . ?
O6 In1 N1 C27A -68.8(17) 4_535 . . . ?
O1 In1 N1 C27A 22.2(17) . . . . ?
O2 In1 N1 C27A 22.9(17) . . . . ?
O5 In1 N1 C27A -110.7(17) 4_535 . . . ?
O3 In1 N1 C27A 177.0(17) . . . . ?
C10 In1 N1 C27A 148.2(17) . . . . ?
C26 In1 N1 C27A -86.4(17) 4_535 . . . ?
C1 In1 N1 C27A 22.2(17) . . . . ?
O2 C1 O1 In1 -1.1(6) . . . . ?
C2 C1 O1 In1 175.4(5) . . . . ?
O4 In1 O1 C1 87.7(4) . . . . ?
O6 In1 O1 C1 -93.6(4) 4_535 . . . ?
O2 In1 O1 C1 0.6(3) . . . . ?
O5 In1 O1 C1 -44.8(4) 4_535 . . . ?
O3 In1 O1 C1 118.8(4) . . . . ?
N1 In1 O1 C1 -179.9(4) . . . . ?
C10 In1 O1 C1 97.2(4) . . . . ?
C26 In1 O1 C1 -71.4(4) 4_535 . . . ?
O1 C1 O2 In1 1.1(6) . . . . ?
C2 C1 O2 In1 -175.4(5) . . . . ?
O4 In1 O2 C1 -98.4(3) . . . . ?
O6 In1 O2 C1 87.5(3) 4_535 . . . ?
O1 In1 O2 C1 -0.6(3) . . . . ?
O5 In1 O2 C1 144.7(4) 4_535 . . . ?
O3 In1 O2 C1 -146.2(3) . . . . ?
N1 In1 O2 C1 -1.4(5) . . . . ?
C10 In1 O2 C1 -119.2(4) . . . . ?
C26 In1 O2 C1 116.1(4) 4_535 . . . ?
O4 C10 O3 In1 1.9(5) . . . . ?
C11 C10 O3 In1 179.9(4) . . . . ?
O4 In1 O3 C10 -1.1(3) . . . . ?
O6 In1 O3 C10 177.8(3) 4_535 . . . ?
O1 In1 O3 C10 -38.0(5) . . . . ?
O2 In1 O3 C10 59.2(4) . . . . ?
O5 In1 O3 C10 128.9(3) 4_535 . . . ?
N1 In1 O3 C10 -98.5(3) . . . . ?
C26 In1 O3 C10 151.6(3) 4_535 . . . ?
C1 In1 O3 C10 24.4(5) . . . . ?
O3 C10 O4 In1 -2.0(5) . . . . ?
C11 C10 O4 In1 -180.0(4) . . . . ?
O6 In1 O4 C10 -6.1(13) 4_535 . . . ?
O1 In1 O4 C10 164.1(3) . . . . ?
O2 In1 O4 C10 -137.9(3) . . . . ?
O5 In1 O4 C10 -56.6(4) 4_535 . . . ?
O3 In1 O4 C10 1.1(3) . . . . ?
N1 In1 O4 C10 82.7(3) . . . . ?
C26 In1 O4 C10 -51.8(5) 4_535 . . . ?
C1 In1 O4 C10 -166.9(3) . . . . ?
O6 C26 O5 In1 -2.8(6) . . . 4_565 ?
C25 C26 O5 In1 175.7(5) . . . 4_565 ?
O5 C26 O6 In1 2.9(6) . . . 4_565 ?
C25 C26 O6 In1 -175.6(5) . . . 4_565 ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        64.01
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.080
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_InPF-15
_database_code_depnum_ccdc_archive 'CCDC 1026919'
_audit_update_record             
;
2014-09-29 deposited with the CCDC.
2014-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H44 F24 In4 N2 O20, 0.35(O)'
_chemical_formula_sum            'C78 H44 F24 In4 N2 O20.35'
_chemical_formula_weight         2252.43

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'
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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   24.165(2)
_cell_length_b                   13.4565(12)
_cell_length_c                   27.388(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.227(6)
_cell_angle_gamma                90.00
_cell_volume                     8301.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5630
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      53.15

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4408
_exptl_absorpt_coefficient_mu    9.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_T_max  0.8265
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            104810
_diffrn_reflns_av_R_equivalents  0.1657
_diffrn_reflns_av_sigmaI/netI    0.1090
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         63.35
_reflns_number_total             13117
_reflns_number_gt                8958
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0267P)²+7.8717P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00075(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13117
_refine_ls_number_parameters     1226
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001

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_assembly
_atom_site_disorder_group
C1 C 0.1274(4) 0.6934(7) 0.2361(4) 0.080(3) Uani 1 1 d . . .
H1 H 0.1036 0.7495 0.2256 0.096 Uiso 1 1 calc R . .
C2 C 0.1399(4) 0.5362(7) 0.2664(4) 0.066(2) Uani 1 1 d . . .
H2 H 0.1254 0.4801 0.2775 0.079 Uiso 1 1 calc R . .
C3 C 0.1829(4) 0.6974(7) 0.2350(5) 0.082(3) Uani 1 1 d . . .
H3 H 0.1962 0.7550 0.2240 0.098 Uiso 1 1 calc R . .
C4 C 0.1964(4) 0.5339(6) 0.2662(4) 0.067(3) Uani 1 1 d . . .
H4 H 0.2194 0.4769 0.2770 0.080 Uiso 1 1 calc R . .
C5 C 0.2195(3) 0.6165(6) 0.2499(3) 0.0430(18) Uani 1 1 d . . .
C6 C -0.1299(4) 0.4168(6) 0.2581(4) 0.071(3) Uani 1 1 d . . .
H6 H -0.1094 0.4766 0.2619 0.085 Uiso 1 1 calc R . .
C7 C -0.1325(3) 0.2495(6) 0.2497(3) 0.056(2) Uani 1 1 d . . .
H7 H -0.1137 0.1901 0.2478 0.068 Uiso 1 1 calc R . .
C8 C -0.1872(3) 0.4186(6) 0.2555(4) 0.068(3) Uani 1 1 d . . .
H8 H -0.2050 0.4792 0.2572 0.081 Uiso 1 1 calc R . .
C9 C -0.1909(3) 0.2455(6) 0.2465(3) 0.055(2) Uani 1 1 d . . .
H9 H -0.2107 0.1850 0.2416 0.066 Uiso 1 1 calc R . .
C10 C -0.2195(3) 0.3321(5) 0.2505(3) 0.0450(19) Uani 1 1 d . . .
C11 C 0.0468(3) 0.4898(6) 0.3562(3) 0.0399(17) Uani 1 1 d . . .
C12 C 0.0848(3) 0.4701(6) 0.4115(3) 0.0436(18) Uani 1 1 d . . .
C13 C 0.1372(3) 0.5209(6) 0.4361(3) 0.053(2) Uani 1 1 d . . .
H13 H 0.1469 0.5750 0.4196 0.064 Uiso 1 1 calc R . .
C14 C 0.0698(3) 0.3952(6) 0.4388(3) 0.056(2) Uani 1 1 d . . .
H14 H 0.0336 0.3627 0.4237 0.067 Uiso 1 1 calc R . .
C15 C 0.1758(3) 0.4913(7) 0.4855(3) 0.061(2) Uani 1 1 d . . .
H15 H 0.2116 0.5246 0.5011 0.073 Uiso 1 1 calc R . .
C16 C 0.1074(4) 0.3674(7) 0.4881(3) 0.061(2) Uani 1 1 d . . .
H16 H 0.0961 0.3169 0.5056 0.073 Uiso 1 1 calc R . .
C17 C 0.1618(3) 0.4136(6) 0.5118(3) 0.051(2) Uani 1 1 d . . .
C18 C 0.2047(3) 0.3669(7) 0.5632(3) 0.059(2) Uani 1 1 d . . .
C19 C 0.2594(4) 0.4323(9) 0.5904(4) 0.077(3) Uani 1 1 d . . .
C20 C 0.2275(4) 0.2692(9) 0.5461(4) 0.074(3) Uani 1 1 d . . .
C21 C -0.1756(4) -0.3495(7) 0.3963(3) 0.057(2) Uani 1 1 d . . .
C22 C -0.1340(4) -0.4139(6) 0.3916(3) 0.057(2) Uani 1 1 d . . .
H22 H -0.1228 -0.4685 0.4138 0.068 Uiso 1 1 calc R . .
C23 C -0.1913(4) -0.2663(8) 0.3625(4) 0.075(3) Uani 1 1 d . . .
H23 H -0.2189 -0.2204 0.3649 0.090 Uiso 1 1 calc R . .
C24 C -0.1086(3) -0.4000(6) 0.3550(3) 0.052(2) Uani 1 1 d . . .
H24 H -0.0805 -0.4453 0.3529 0.062 Uiso 1 1 calc R . .
C25 C -0.1648(4) -0.2540(7) 0.3254(4) 0.070(3) Uani 1 1 d . . .
H25 H -0.1753 -0.1996 0.3030 0.084 Uiso 1 1 calc R . .
C26 C -0.1238(3) -0.3199(5) 0.3211(3) 0.0459(19) Uani 1 1 d . . .
C27 C -0.0962(3) -0.3038(6) 0.2815(3) 0.0454(19) Uani 1 1 d . . .
C28 C -0.0402(3) 0.2017(6) 0.1675(3) 0.0410(17) Uani 1 1 d . . .
C29 C -0.0780(3) 0.1993(6) 0.1102(3) 0.0423(18) Uani 1 1 d . . .
C30 C -0.1077(4) 0.2822(7) 0.0868(3) 0.066(2) Uani 1 1 d . . .
H30 H -0.1052 0.3400 0.1060 0.079 Uiso 1 1 calc R . .
C31 C -0.0827(3) 0.1141(6) 0.0810(3) 0.053(2) Uani 1 1 d . . .
H31 H -0.0636 0.0564 0.0971 0.064 Uiso 1 1 calc R . .
C32 C -0.1421(4) 0.2800(9) 0.0332(4) 0.086(3) Uani 1 1 d . . .
H32 H -0.1630 0.3367 0.0176 0.103 Uiso 1 1 calc R . .
C33 C -0.1156(4) 0.1137(7) 0.0280(3) 0.062(2) Uani 1 1 d . . .
H33 H -0.1174 0.0562 0.0086 0.074 Uiso 1 1 calc R . .
C34 C -0.1459(4) 0.1984(9) 0.0032(3) 0.074(3) Uani 1 1 d . . .
C38 C 0.1471(4) -0.1497(7) 0.0866(3) 0.064(2) Uani 1 1 d . . .
C39 C 0.1713(4) -0.0937(8) 0.1319(3) 0.071(3) Uani 1 1 d . A .
H39 H 0.2110 -0.0755 0.1431 0.085 Uiso 1 1 calc R . .
C40 C 0.0873(4) -0.1766(7) 0.0713(3) 0.060(2) Uani 1 1 d . A .
H40 H 0.0696 -0.2137 0.0409 0.072 Uiso 1 1 calc R . .
C41 C 0.1379(3) -0.0645(6) 0.1606(3) 0.054(2) Uani 1 1 d . . .
H41 H 0.1552 -0.0258 0.1904 0.065 Uiso 1 1 calc R A .
C42 C 0.0542(4) -0.1480(6) 0.1012(3) 0.054(2) Uani 1 1 d . . .
H42 H 0.0147 -0.1671 0.0911 0.065 Uiso 1 1 calc R A .
C43 C 0.0796(3) -0.0915(6) 0.1460(3) 0.0440(18) Uani 1 1 d . A .
C44 C 0.0441(4) -0.0651(6) 0.1792(3) 0.0466(19) Uani 1 1 d . . .
C45 C 0.1246(3) 0.2578(6) 0.2942(3) 0.0390(17) Uani 1 1 d . . .
C46 C 0.1911(3) 0.2671(6) 0.3244(3) 0.0427(18) Uani 1 1 d . . .
C47 C 0.2305(3) 0.2080(7) 0.3122(3) 0.066(3) Uani 1 1 d . . .
H47 H 0.2162 0.1621 0.2852 0.079 Uiso 1 1 calc R . .
C48 C 0.2125(3) 0.3327(6) 0.3649(3) 0.049(2) Uani 1 1 d . . .
H48 H 0.1861 0.3727 0.3737 0.059 Uiso 1 1 calc R . .
C49 C -0.2276(3) -0.3407(6) -0.1070(3) 0.058(2) Uani 1 1 d . . .
H49 H -0.2141 -0.3855 -0.0793 0.069 Uiso 1 1 calc R . .
C50 C -0.2089(3) -0.2154(7) -0.1606(3) 0.072(3) Uani 1 1 d . . .
H50 H -0.1830 -0.1753 -0.1700 0.086 Uiso 1 1 calc R . .
C51 C -0.1868(3) -0.2822(6) -0.1196(3) 0.051(2) Uani 1 1 d . . .
C52 C -0.1203(3) -0.2976(7) -0.0895(3) 0.059(2) Uani 1 1 d . . .
C53 C -0.1008(5) -0.3851(12) -0.1150(4) 0.092(4) Uani 1 1 d . . .
C54 C -0.0827(4) -0.2028(11) -0.0932(4) 0.085(3) Uani 1 1 d . . .
C55 C -0.1062(3) -0.3121(6) -0.0303(3) 0.049(2) Uani 1 1 d . . .
C56 C -0.0684(4) -0.3845(7) 0.0006(3) 0.060(2) Uani 1 1 d . . .
H56 H -0.0521 -0.4318 -0.0150 0.071 Uiso 1 1 calc R . .
C57 C -0.1295(3) -0.2420(6) -0.0047(3) 0.051(2) Uani 1 1 d . . .
H57 H -0.1554 -0.1934 -0.0244 0.061 Uiso 1 1 calc R . .
C58 C -0.0547(4) -0.3869(6) 0.0543(3) 0.056(2) Uani 1 1 d . . .
H58 H -0.0304 -0.4371 0.0740 0.067 Uiso 1 1 calc R . .
C59 C -0.1150(3) -0.2437(6) 0.0487(3) 0.0478(19) Uani 1 1 d . . .
H59 H -0.1309 -0.1966 0.0647 0.057 Uiso 1 1 calc R . .
C60 C -0.0765(3) -0.3160(5) 0.0787(3) 0.0406(17) Uani 1 1 d . . .
C61 C -0.0606(3) -0.3145(6) 0.1370(3) 0.048(2) Uani 1 1 d . . .
C62 C 0.0936(3) -0.0562(7) 0.3541(3) 0.055(2) Uani 1 1 d . . .
C63 C 0.0954(3) -0.0841(6) 0.4076(3) 0.0494(19) Uani 1 1 d . . .
C64 C 0.1047(4) -0.0134(7) 0.4457(3) 0.058(2) Uani 1 1 d . . .
H64 H 0.1086 0.0531 0.4382 0.070 Uiso 1 1 calc R . .
C65 C 0.0870(4) -0.1830(6) 0.4185(4) 0.062(2) Uani 1 1 d . . .
H65 H 0.0801 -0.2310 0.3925 0.075 Uiso 1 1 calc R . .
C66 C 0.1083(4) -0.0416(7) 0.4955(3) 0.061(2) Uani 1 1 d . . .
H66 H 0.1159 0.0065 0.5215 0.074 Uiso 1 1 calc R . .
C67 C 0.0888(4) -0.2097(7) 0.4672(3) 0.066(2) Uani 1 1 d . . .
H67 H 0.0818 -0.2756 0.4736 0.079 Uiso 1 1 calc R . .
C68 C 0.1009(3) -0.1404(6) 0.5075(3) 0.053(2) Uani 1 1 d . . .
C69 C 0.1096(4) -0.1632(7) 0.5640(4) 0.064(2) Uani 1 1 d . . .
C70 C 0.1157(6) -0.2757(8) 0.5760(4) 0.083(3) Uani 1 1 d . . .
C71 C 0.0541(4) -0.1288(12) 0.5727(4) 0.090(4) Uani 1 1 d . . .
C72 C -0.3335(3) 0.1129(6) 0.1000(3) 0.052(2) Uani 1 1 d . . .
C73 C -0.2830(4) 0.1197(7) 0.0862(3) 0.062(2) Uani 1 1 d . . .
H73 H -0.2853 0.1560 0.0567 0.074 Uiso 1 1 calc R . .
C74 C -0.3278(4) 0.0643(6) 0.1462(3) 0.057(2) Uani 1 1 d . . .
H74 H -0.3600 0.0612 0.1572 0.068 Uiso 1 1 calc R . .
C75 C -0.2307(3) 0.0747(7) 0.1149(3) 0.058(2) Uani 1 1 d . . .
H75 H -0.1989 0.0766 0.1034 0.069 Uiso 1 1 calc R . .
C76 C -0.2742(3) 0.0202(6) 0.1761(3) 0.054(2) Uani 1 1 d . . .
H76 H -0.2711 -0.0138 0.2065 0.065 Uiso 1 1 calc R . .
C77 C -0.2251(3) 0.0261(6) 0.1611(3) 0.0456(19) Uani 1 1 d . . .
C78 C -0.1664(3) -0.0175(6) 0.1951(3) 0.0447(19) Uani 1 1 d . . .
F1 F 0.2923(2) 0.3990(6) 0.6373(2) 0.105(2) Uani 1 1 d . . .
F2 F 0.2950(2) 0.4452(6) 0.5632(2) 0.104(2) Uani 1 1 d . . .
F3 F 0.2423(2) 0.5245(5) 0.5982(2) 0.0866(17) Uani 1 1 d . . .
F4 F 0.2747(2) 0.2312(5) 0.5834(2) 0.104(2) Uani 1 1 d . . .
F5 F 0.1856(3) 0.2000(5) 0.5330(3) 0.0986(19) Uani 1 1 d . . .
F6 F 0.2430(3) 0.2846(5) 0.5047(2) 0.103(2) Uani 1 1 d . . .
F7A F 0.2106(7) -0.0002(16) 0.0493(6) 0.098(6) Uani 0.58(2) 1 d P A 2
F8A F 0.2792(5) -0.092(2) 0.1034(5) 0.119(7) Uani 0.58(2) 1 d P A 2
F9A F 0.2576(7) -0.109(2) 0.0217(6) 0.126(7) Uani 0.58(2) 1 d P A 2
F10A F 0.2565(9) -0.297(2) 0.0606(7) 0.142(10) Uani 0.58(2) 1 d P A 2
F11A F 0.1803(14) -0.338(2) 0.0730(8) 0.109(13) Uani 0.58(2) 1 d P A 2
F12A F 0.2484(8) -0.2557(19) 0.1314(5) 0.118(7) Uani 0.58(2) 1 d P A 2
C37A C 0.2187(12) -0.262(3) 0.0794(9) 0.108(12) Uani 0.58(2) 1 d P A 2
C36A C 0.2415(18) -0.087(5) 0.0633(18) 0.085(3) Uani 0.58(2) 1 d P A 2
C35A C 0.1873(10) -0.1703(18) 0.0551(8) 0.059(2) Uani 0.58(2) 1 d P . 2
F7B F 0.2295(9) -0.068(3) 0.0516(8) 0.095(12) Uani 0.42(2) 1 d P A 1
F8B F 0.2789(7) -0.181(3) 0.1114(8) 0.115(9) Uani 0.42(2) 1 d P A 1
F9B F 0.2622(7) -0.202(4) 0.0291(9) 0.139(15) Uani 0.42(2) 1 d P A 1
F10B F 0.2294(15) -0.375(2) 0.0603(8) 0.137(13) Uani 0.42(2) 1 d P A 1
F11B F 0.1423(13) -0.3772(17) 0.0610(10) 0.098(8) Uani 0.42(2) 1 d P A 1
F12B F 0.2140(15) -0.324(2) 0.1295(7) 0.120(11) Uani 0.42(2) 1 d P A 1
C37B C 0.193(4) -0.325(9) 0.083(3) 0.092(4) Uani 0.42(2) 1 d P A 1
C36B C 0.2383(13) -0.156(4) 0.0636(11) 0.085(3) Uani 0.42(2) 1 d P A 1
C35B C 0.1774(10) -0.217(2) 0.0545(9) 0.049(7) Uani 0.42(2) 1 d P . 1
F13 F -0.1241(3) -0.4692(6) -0.1053(2) 0.104(2) Uani 1 1 d . . .
F14 F -0.0420(3) -0.3958(6) -0.0984(2) 0.117(3) Uani 1 1 d . . .
F15 F -0.1205(3) -0.3750(6) -0.1672(2) 0.123(3) Uani 1 1 d . . .
F16 F -0.1044(3) -0.1210(5) -0.0816(3) 0.098(2) Uani 1 1 d . . .
F17 F -0.0266(2) -0.2137(6) -0.0594(2) 0.110(2) Uani 1 1 d . . .
F18 F -0.0794(2) -0.1930(6) -0.1400(2) 0.115(3) Uani 1 1 d . . .
F19 F 0.0661(3) -0.3266(5) 0.5518(2) 0.107(2) Uani 1 1 d . . .
F20 F 0.1580(3) -0.3159(4) 0.5615(2) 0.0941(19) Uani 1 1 d . . .
F21 F 0.1316(3) -0.2940(5) 0.6271(2) 0.118(2) Uani 1 1 d . . .
F22 F 0.0505(3) -0.1572(6) 0.6194(3) 0.115(2) Uani 1 1 d . . .
F23 F 0.0502(2) -0.0283(7) 0.5727(2) 0.103(2) Uani 1 1 d . . .
F24 F 0.0041(2) -0.1602(6) 0.5358(3) 0.115(2) Uani 1 1 d . . .
In1 In 0.011655(19) 0.61676(3) 0.251778(18) 0.03591(15) Uani 1 1 d . . .
In2 In -0.004182(19) 0.33419(3) 0.268015(19) 0.03689(15) Uani 1 1 d . . .
In3 In 0.03732(2) 0.07396(3) 0.266433(19) 0.03843(15) Uani 1 1 d . . .
In4 In -0.05947(2) -0.14294(3) 0.214320(19) 0.03804(15) Uani 1 1 d . . .
N1 N 0.1049(3) 0.6148(5) 0.2513(2) 0.0481(16) Uani 1 1 d . . .
N2 N -0.1021(2) 0.3328(4) 0.2553(3) 0.0451(15) Uani 1 1 d . . .
O1 O 0.0576(2) 0.5655(4) 0.33406(19) 0.0495(13) Uani 1 1 d . . .
O2 O 0.0060(2) 0.4267(4) 0.33514(19) 0.0434(12) Uani 1 1 d . . .
O3 O -0.1050(2) -0.2213(4) 0.2588(2) 0.0497(13) Uani 1 1 d . A .
O4 O -0.0657(2) -0.3740(4) 0.2734(2) 0.0511(13) Uani 1 1 d . . .
O5 O -0.0042(2) 0.4682(4) 0.22997(19) 0.0495(13) Uani 1 1 d . . .
H5O H -0.0168 0.4781 0.1913 0.059 Uiso 1 1 d . . .
O6 O -0.0285(2) 0.2854(4) 0.1887(2) 0.0540(14) Uani 1 1 d . . .
O7 O -0.0237(2) 0.1219(4) 0.1896(2) 0.0530(14) Uani 1 1 d . A .
O8 O -0.0078(2) -0.0948(4) 0.1655(2) 0.0477(12) Uani 1 1 d . A .
O9 O 0.0722(2) -0.0134(4) 0.2199(2) 0.0522(13) Uani 1 1 d . A .
O10 O 0.1070(2) 0.1801(4) 0.2678(2) 0.0514(13) Uani 1 1 d . A .
O11 O 0.0929(2) 0.3280(4) 0.2981(2) 0.0499(13) Uani 1 1 d . . .
O12 O -0.0885(2) -0.2539(4) 0.15465(19) 0.0500(13) Uani 1 1 d . A .
O13 O -0.0204(2) -0.3713(4) 0.16395(19) 0.0497(13) Uani 1 1 d . . .
O14 O -0.00013(19) 0.1902(3) 0.29786(19) 0.0432(12) Uani 1 1 d . A .
H14O H 0.0038 0.1629 0.3292 0.052 Uiso 1 1 d . . .
O15 O 0.0903(2) 0.0374(4) 0.3434(2) 0.0624(16) Uani 1 1 d . A .
O16 O 0.0979(2) -0.1217(5) 0.3233(2) 0.0631(15) Uani 1 1 d . . .
O17 O -0.1390(2) -0.0667(4) 0.17075(19) 0.0491(13) Uani 1 1 d . A .
O18 O -0.1492(2) -0.0016(5) 0.2424(2) 0.0618(15) Uani 1 1 d . . .
O19 O -0.0274(2) -0.0268(4) 0.26867(19) 0.0455(12) Uani 1 1 d . A .
H19O H -0.0626 -0.0317 0.2768 0.055 Uiso 1 1 d . . .
O20 O 0.01576(19) -0.2304(4) 0.25506(19) 0.0439(12) Uani 1 1 d D . .
H20O H 0.042(2) -0.190(4) 0.2798(19) 0.032(17) Uiso 1 1 d D . .
O21 O 0.3047(10) 0.944(3) 0.2100(10) 0.147(16) Uani 0.35(2) 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.323(10) . ?
C1 C3 1.355(11) . ?
C1 H1 0.9300 . ?
C2 N1 1.323(10) . ?
C2 C4 1.367(11) . ?
C2 H2 0.9300 . ?
C3 C5 1.368(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(11) . ?
C4 H4 0.9300 . ?
C5 C5 1.473(14) 2 ?
C6 N2 1.331(10) . ?
C6 C8 1.362(11) . ?
C6 H6 0.9300 . ?
C7 N2 1.319(9) . ?
C7 C9 1.382(10) . ?
C7 H7 0.9300 . ?
C8 C10 1.380(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.379(10) . ?
C9 H9 0.9300 . ?
C10 C10 1.463(14) 2_455 ?
C11 O1 1.260(9) . ?
C11 O2 1.271(8) . ?
C11 C12 1.482(10) . ?
C12 C14 1.379(11) . ?
C12 C13 1.382(10) . ?
C13 C15 1.396(11) . ?
C13 H13 0.9300 . ?
C14 C16 1.377(11) . ?
C14 H14 0.9300 . ?
C15 C17 1.378(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.547(11) . ?
C18 C21 1.530(11) 3_556 ?
C18 C19 1.537(14) . ?
C18 C20 1.561(14) . ?
C19 F1 1.320(10) . ?
C19 F2 1.339(11) . ?
C19 F3 1.349(12) . ?
C20 F4 1.327(10) . ?
C20 F5 1.327(12) . ?
C20 F6 1.333(10) . ?
C21 C22 1.368(11) . ?
C21 C23 1.415(11) . ?
C21 C18 1.530(11) 3_556 ?
C22 C24 1.364(11) . ?
C22 H22 0.9300 . ?
C23 C25 1.392(11) . ?
C23 H23 0.9300 . ?
C24 C26 1.383(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.366(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.482(11) . ?
C27 O3 1.252(9) . ?
C27 O4 1.266(9) . ?
C28 O7 1.227(8) . ?
C28 O6 1.252(9) . ?
C28 C29 1.503(10) . ?
C29 C30 1.356(11) . ?
C29 C31 1.379(11) . ?
C30 C32 1.400(12) . ?
C30 H30 0.9300 . ?
C31 C33 1.379(11) . ?
C31 H31 0.9300 . ?
C32 C34 1.353(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.392(14) . ?
C33 H33 0.9300 . ?
C34 C35B 1.51(2) 3 ?
C34 C35A 1.59(2) 3 ?
C38 C39 1.387(13) . ?
C38 C40 1.400(12) . ?
C38 C35A 1.54(2) . ?
C38 C35B 1.61(3) . ?
C39 C41 1.369(11) . ?
C39 H39 0.9300 . ?
C40 C42 1.391(11) . ?
C40 H40 0.9300 . ?
C41 C43 1.368(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.501(10) . ?
C44 O8 1.239(9) . ?
C44 O9 1.280(9) . ?
C45 O11 1.244(8) . ?
C45 O10 1.254(8) . ?
C45 C46 1.523(9) . ?
C46 C48 1.366(10) . ?
C46 C47 1.371(11) . ?
C47 C50 1.386(11) 4_656 ?
C47 H47 0.9300 . ?
C48 C49 1.374(10) 4_656 ?
C48 H48 0.9300 . ?
C49 C48 1.374(10) 4 ?
C49 C51 1.401(11) . ?
C49 H49 0.9300 . ?
C50 C47 1.386(11) 4 ?
C50 C51 1.385(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.530(10) . ?
C52 C53 1.527(15) . ?
C52 C55 1.544(11) . ?
C52 C54 1.590(14) . ?
C53 F14 1.333(12) . ?
C53 F13 1.332(15) . ?
C53 F15 1.341(11) . ?
C54 F16 1.306(14) . ?
C54 F18 1.319(11) . ?
C54 F17 1.345(10) . ?
C55 C56 1.392(11) . ?
C55 C57 1.409(11) . ?
C56 C58 1.386(11) . ?
C56 H56 0.9300 . ?
C57 C59 1.376(10) . ?
C57 H57 0.9300 . ?
C58 C60 1.376(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.391(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.500(11) . ?
C61 O13 1.247(9) . ?
C61 O12 1.262(9) . ?
C62 O16 1.252(10) . ?
C62 O15 1.289(10) . ?
C62 C63 1.498(11) . ?
C63 C64 1.368(11) . ?
C63 C65 1.395(11) . ?
C64 C66 1.389(12) . ?
C64 H64 0.9300 . ?
C65 C67 1.367(12) . ?
C65 H65 0.9300 . ?
C66 C68 1.396(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.393(12) . ?
C67 H67 0.9300 . ?
C68 C69 1.516(12) . ?
C69 C71 1.517(15) . ?
C69 C72 1.530(11) 4_656 ?
C69 C70 1.544(14) . ?
C70 F19 1.332(11) . ?
C70 F21 1.334(11) . ?
C70 F20 1.338(13) . ?
C71 F24 1.333(11) . ?
C71 F23 1.356(14) . ?
C71 F22 1.367(12) . ?
C72 C74 1.385(12) . ?
C72 C73 1.403(11) . ?
C72 C69 1.530(11) 4 ?
C73 C75 1.365(11) . ?
C73 H73 0.9300 . ?
C74 C76 1.391(11) . ?
C74 H74 0.9300 . ?
C75 C77 1.386(11) . ?
C75 H75 0.9300 . ?
C76 C77 1.391(11) . ?
C76 H76 0.9300 . ?
C77 C78 1.505(10) . ?
C78 O18 1.228(9) . ?
C78 O17 1.282(9) . ?
F7A C36A 1.36(6) . ?
F8A C36A 1.15(4) . ?
F9A C36A 1.36(5) . ?
F10A C37A 1.29(3) . ?
F11A C37A 1.35(5) . ?
F12A C37A 1.34(2) . ?
C37A C35A 1.48(4) . ?
C36A C35A 1.68(5) . ?
C35A C34 1.59(2) 3 ?
F7B C36B 1.23(5) . ?
F8B C36B 1.36(3) . ?
F9B C36B 1.41(4) . ?
F10B C37B 1.42(8) . ?
F11B C37B 1.35(12) . ?
F12B C37B 1.18(8) . ?
C37B C35B 1.64(11) . ?
C36B C35B 1.62(4) . ?
C35B C34 1.51(2) 3 ?
In1 O20 2.060(5) 1_565 ?
In1 O5 2.081(5) . ?
In1 O4 2.158(5) 1_565 ?
In1 O1 2.230(5) . ?
In1 O13 2.250(5) 1_565 ?
In1 N1 2.259(6) . ?
In2 O5 2.083(5) . ?
In2 O14 2.091(5) . ?
In2 O6 2.137(5) . ?
In2 O2 2.159(5) . ?
In2 O11 2.188(5) . ?
In2 N2 2.264(6) . ?
In3 O19 2.087(5) . ?
In3 O15 2.091(5) . ?
In3 O9 2.120(5) . ?
In3 O14 2.138(5) . ?
In3 O7 2.184(5) . ?
In3 O10 2.198(5) . ?
In4 O19 2.103(5) . ?
In4 O20 2.113(5) . ?
In4 O17 2.123(5) . ?
In4 O12 2.136(5) . ?
In4 O3 2.186(5) . ?
In4 O8 2.230(5) . ?
O4 In1 2.158(5) 1_545 ?
O5 H5O 0.9993 . ?
O13 In1 2.250(5) 1_545 ?
O14 H14O 0.9065 . ?
O19 H19O 0.9575 . ?
O20 In1 2.060(5) 1_545 ?
O20 H20O 0.92(2) . ?

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
N1 C1 C3 124.1(8) . . ?
N1 C1 H1 117.9 . . ?
C3 C1 H1 117.9 . . ?
N1 C2 C4 123.0(8) . . ?
N1 C2 H2 118.5 . . ?
C4 C2 H2 118.5 . . ?
C1 C3 C5 119.9(8) . . ?
C1 C3 H3 120.0 . . ?
C5 C3 H3 120.0 . . ?
C2 C4 C5 120.0(7) . . ?
C2 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C5 C4 116.3(7) . . ?
C3 C5 C5 122.5(5) . 2 ?
C4 C5 C5 121.1(5) . 2 ?
N2 C6 C8 122.4(7) . . ?
N2 C6 H6 118.8 . . ?
C8 C6 H6 118.8 . . ?
N2 C7 C9 123.6(7) . . ?
N2 C7 H7 118.2 . . ?
C9 C7 H7 118.2 . . ?
C6 C8 C10 121.2(7) . . ?
C6 C8 H8 119.4 . . ?
C10 C8 H8 119.4 . . ?
C10 C9 C7 119.5(7) . . ?
C10 C9 H9 120.3 . . ?
C7 C9 H9 120.3 . . ?
C9 C10 C8 116.0(7) . . ?
C9 C10 C10 121.9(4) . 2_455 ?
C8 C10 C10 122.1(5) . 2_455 ?
O1 C11 O2 125.7(6) . . ?
O1 C11 C12 118.5(6) . . ?
O2 C11 C12 115.8(7) . . ?
C14 C12 C13 118.1(7) . . ?
C14 C12 C11 119.9(7) . . ?
C13 C12 C11 121.9(7) . . ?
C12 C13 C15 120.3(7) . . ?
C12 C13 H13 119.9 . . ?
C15 C13 H13 119.9 . . ?
C16 C14 C12 121.4(7) . . ?
C16 C14 H14 119.3 . . ?
C12 C14 H14 119.3 . . ?
C17 C15 C13 121.4(7) . . ?
C17 C15 H15 119.3 . . ?
C13 C15 H15 119.3 . . ?
C14 C16 C17 121.0(8) . . ?
C14 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C15 C17 C16 117.7(7) . . ?
C15 C17 C18 125.0(7) . . ?
C16 C17 C18 117.0(7) . . ?
C21 C18 C19 106.1(7) 3_556 . ?
C21 C18 C17 112.9(6) 3_556 . ?
C19 C18 C17 112.5(7) . . ?
C21 C18 C20 113.1(8) 3_556 . ?
C19 C18 C20 107.0(8) . . ?
C17 C18 C20 105.2(7) . . ?
F1 C19 F2 107.6(8) . . ?
F1 C19 F3 105.7(9) . . ?
F2 C19 F3 105.3(9) . . ?
F1 C19 C18 112.7(9) . . ?
F2 C19 C18 114.7(9) . . ?
F3 C19 C18 110.2(8) . . ?
F4 C20 F5 107.2(9) . . ?
F4 C20 F6 106.7(7) . . ?
F5 C20 F6 107.5(10) . . ?
F4 C20 C18 113.1(9) . . ?
F5 C20 C18 110.8(7) . . ?
F6 C20 C18 111.3(8) . . ?
C22 C21 C23 118.0(7) . . ?
C22 C21 C18 121.2(7) . 3_556 ?
C23 C21 C18 120.8(7) . 3_556 ?
C24 C22 C21 121.7(7) . . ?
C24 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C25 C23 C21 119.2(8) . . ?
C25 C23 H23 120.4 . . ?
C21 C23 H23 120.4 . . ?
C22 C24 C26 121.2(7) . . ?
C22 C24 H24 119.4 . . ?
C26 C24 H24 119.4 . . ?
C26 C25 C23 121.6(8) . . ?
C26 C25 H25 119.2 . . ?
C23 C25 H25 119.2 . . ?
C25 C26 C24 118.2(7) . . ?
C25 C26 C27 120.1(7) . . ?
C24 C26 C27 121.7(7) . . ?
O3 C27 O4 125.6(7) . . ?
O3 C27 C26 116.8(7) . . ?
O4 C27 C26 117.6(7) . . ?
O7 C28 O6 125.4(7) . . ?
O7 C28 C29 117.6(7) . . ?
O6 C28 C29 117.0(7) . . ?
C30 C29 C31 119.3(7) . . ?
C30 C29 C28 119.6(7) . . ?
C31 C29 C28 121.0(7) . . ?
C29 C30 C32 119.3(8) . . ?
C29 C30 H30 120.3 . . ?
C32 C30 H30 120.3 . . ?
C33 C31 C29 120.7(8) . . ?
C33 C31 H31 119.7 . . ?
C29 C31 H31 119.7 . . ?
C34 C32 C30 122.5(9) . . ?
C34 C32 H32 118.7 . . ?
C30 C32 H32 118.7 . . ?
C31 C33 C34 120.6(9) . . ?
C31 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C32 C34 C33 117.5(8) . . ?
C32 C34 C35B 113.6(15) . 3 ?
C33 C34 C35B 128.5(14) . 3 ?
C32 C34 C35A 132.9(12) . 3 ?
C33 C34 C35A 108.8(12) . 3 ?
C35B C34 C35A 24.7(10) 3 3 ?
C39 C38 C40 117.6(8) . . ?
C39 C38 C35A 117.0(11) . . ?
C40 C38 C35A 125.3(11) . . ?
C39 C38 C35B 131.9(10) . . ?
C40 C38 C35B 108.4(11) . . ?
C35A C38 C35B 24.3(9) . . ?
C41 C39 C38 121.6(8) . . ?
C41 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C42 C40 C38 120.2(8) . . ?
C42 C40 H40 119.9 . . ?
C38 C40 H40 119.9 . . ?
C43 C41 C39 120.9(8) . . ?
C43 C41 H41 119.5 . . ?
C39 C41 H41 119.5 . . ?
C43 C42 C40 120.6(7) . . ?
C43 C42 H42 119.7 . . ?
C40 C42 H42 119.7 . . ?
C41 C43 C42 119.0(7) . . ?
C41 C43 C44 121.0(7) . . ?
C42 C43 C44 120.0(7) . . ?
O8 C44 O9 126.7(7) . . ?
O8 C44 C43 118.6(7) . . ?
O9 C44 C43 114.7(7) . . ?
O11 C45 O10 126.2(6) . . ?
O11 C45 C46 116.9(6) . . ?
O10 C45 C46 116.9(6) . . ?
C48 C46 C47 118.7(6) . . ?
C48 C46 C45 120.6(7) . . ?
C47 C46 C45 120.7(7) . . ?
C46 C47 C50 121.4(8) . 4_656 ?
C46 C47 H47 119.3 . . ?
C50 C47 H47 119.3 4_656 . ?
C46 C48 C49 121.2(7) . 4_656 ?
C46 C48 H48 119.4 . . ?
C49 C48 H48 119.4 4_656 . ?
C48 C49 C51 120.7(7) 4 . ?
C48 C49 H49 119.6 4 . ?
C51 C49 H49 119.6 . . ?
C47 C50 C51 120.3(8) 4 . ?
C47 C50 H50 119.9 4 . ?
C51 C50 H50 119.9 . . ?
C50 C51 C49 117.7(7) . . ?
C50 C51 C52 123.1(7) . . ?
C49 C51 C52 119.1(7) . . ?
C53 C52 C51 107.2(7) . . ?
C53 C52 C55 113.2(8) . . ?
C51 C52 C55 111.9(6) . . ?
C53 C52 C54 108.2(9) . . ?
C51 C52 C54 111.7(7) . . ?
C55 C52 C54 104.7(7) . . ?
F14 C53 F13 108.4(11) . . ?
F14 C53 F15 107.3(9) . . ?
F13 C53 F15 106.5(11) . . ?
F14 C53 C52 113.3(10) . . ?
F13 C53 C52 110.0(9) . . ?
F15 C53 C52 111.0(10) . . ?
F16 C54 F18 108.7(10) . . ?
F16 C54 F17 108.5(10) . . ?
F18 C54 F17 106.2(8) . . ?
F16 C54 C52 111.9(8) . . ?
F18 C54 C52 112.2(10) . . ?
F17 C54 C52 109.1(9) . . ?
C56 C55 C57 117.3(7) . . ?
C56 C55 C52 125.0(8) . . ?
C57 C55 C52 117.5(7) . . ?
C58 C56 C55 120.9(8) . . ?
C58 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C59 C57 C55 121.6(7) . . ?
C59 C57 H57 119.2 . . ?
C55 C57 H57 119.2 . . ?
C60 C58 C56 120.9(7) . . ?
C60 C58 H58 119.5 . . ?
C56 C58 H58 119.5 . . ?
C57 C59 C60 119.9(7) . . ?
C57 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C60 C59 119.3(7) . . ?
C58 C60 C61 122.1(7) . . ?
C59 C60 C61 118.6(7) . . ?
O13 C61 O12 125.4(7) . . ?
O13 C61 C60 117.8(7) . . ?
O12 C61 C60 116.8(6) . . ?
O16 C62 O15 123.3(8) . . ?
O16 C62 C63 120.2(8) . . ?
O15 C62 C63 116.5(8) . . ?
C64 C63 C65 119.9(8) . . ?
C64 C63 C62 120.6(8) . . ?
C65 C63 C62 119.5(7) . . ?
C63 C64 C66 119.5(8) . . ?
C63 C64 H64 120.2 . . ?
C66 C64 H64 120.2 . . ?
C67 C65 C63 120.2(8) . . ?
C67 C65 H65 119.9 . . ?
C63 C65 H65 119.9 . . ?
C64 C66 C68 121.6(8) . . ?
C64 C66 H66 119.2 . . ?
C68 C66 H66 119.2 . . ?
C65 C67 C68 121.3(8) . . ?
C65 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C67 C68 C66 117.4(8) . . ?
C67 C68 C69 125.8(8) . . ?
C66 C68 C69 116.8(8) . . ?
C68 C69 C71 107.2(8) . . ?
C68 C69 C72 109.2(7) . 4_656 ?
C71 C69 C72 113.8(8) . 4_656 ?
C68 C69 C70 112.5(8) . . ?
C71 C69 C70 106.7(9) . . ?
C72 C69 C70 107.6(7) 4_656 . ?
F19 C70 F21 107.0(8) . . ?
F19 C70 F20 106.9(9) . . ?
F21 C70 F20 106.0(10) . . ?
F19 C70 C69 113.6(10) . . ?
F21 C70 C69 111.9(9) . . ?
F20 C70 C69 111.0(8) . . ?
F24 C71 F23 105.8(10) . . ?
F24 C71 F22 105.9(8) . . ?
F23 C71 F22 104.5(10) . . ?
F24 C71 C69 113.2(10) . . ?
F23 C71 C69 111.8(9) . . ?
F22 C71 C69 114.9(10) . . ?
C74 C72 C73 117.9(7) . . ?
C74 C72 C69 124.5(8) . 4 ?
C73 C72 C69 117.6(8) . 4 ?
C75 C73 C72 122.1(8) . . ?
C75 C73 H73 119.0 . . ?
C72 C73 H73 119.0 . . ?
C72 C74 C76 120.1(8) . . ?
C72 C74 H74 119.9 . . ?
C76 C74 H74 119.9 . . ?
C73 C75 C77 119.8(8) . . ?
C73 C75 H75 120.1 . . ?
C77 C75 H75 120.1 . . ?
C77 C76 C74 120.9(8) . . ?
C77 C76 H76 119.5 . . ?
C74 C76 H76 119.5 . . ?
C75 C77 C76 119.0(7) . . ?
C75 C77 C78 120.5(7) . . ?
C76 C77 C78 120.5(7) . . ?
O18 C78 O17 126.7(7) . . ?
O18 C78 C77 117.9(7) . . ?
O17 C78 C77 115.4(7) . . ?
F10A C37A F11A 103(3) . . ?
F10A C37A F12A 105.3(17) . . ?
F11A C37A F12A 105(3) . . ?
F10A C37A C35A 116(3) . . ?
F11A C37A C35A 111.0(19) . . ?
F12A C37A C35A 114(2) . . ?
F7A C36A F8A 119(5) . . ?
F7A C36A F9A 104(3) . . ?
F8A C36A F9A 115(4) . . ?
F7A C36A C35A 102(3) . . ?
F8A C36A C35A 113(3) . . ?
F9A C36A C35A 101(4) . . ?
C37A C35A C38 102.9(17) . . ?
C37A C35A C34 106.6(18) . 3 ?
C38 C35A C34 108.1(14) . 3 ?
C37A C35A C36A 105(2) . . ?
C38 C35A C36A 115(2) . . ?
C34 C35A C36A 118(2) 3 . ?
F12B C37B F11B 117(8) . . ?
F12B C37B F10B 113(6) . . ?
F11B C37B F10B 99(7) . . ?
F12B C37B C35B 116(8) . . ?
F11B C37B C35B 103(5) . . ?
F10B C37B C35B 106(5) . . ?
F7B C36B F9B 108(3) . . ?
F7B C36B F8B 119(4) . . ?
F9B C36B F8B 102(3) . . ?
F7B C36B C35B 113(3) . . ?
F9B C36B C35B 104(3) . . ?
F8B C36B C35B 109(3) . . ?
C34 C35B C38 109.0(16) 3 . ?
C34 C35B C36B 99.5(17) 3 . ?
C38 C35B C36B 102(2) . . ?
C34 C35B C37B 126(4) 3 . ?
C38 C35B C37B 108(3) . . ?
C36B C35B C37B 110(4) . . ?
O20 In1 O5 166.51(19) 1_565 . ?
O20 In1 O4 87.91(19) 1_565 1_565 ?
O5 In1 O4 92.7(2) . 1_565 ?
O20 In1 O1 105.44(19) 1_565 . ?
O5 In1 O1 88.02(19) . . ?
O4 In1 O1 84.50(19) 1_565 . ?
O20 In1 O13 88.16(19) 1_565 1_565 ?
O5 In1 O13 78.78(18) . 1_565 ?
O4 In1 O13 106.97(19) 1_565 1_565 ?
O1 In1 O13 162.74(18) . 1_565 ?
O20 In1 N1 88.8(2) 1_565 . ?
O5 In1 N1 93.9(2) . . ?
O4 In1 N1 165.2(2) 1_565 . ?
O1 In1 N1 82.5(2) . . ?
O13 In1 N1 87.3(2) 1_565 . ?
O5 In2 O14 171.6(2) . . ?
O5 In2 O6 78.91(19) . . ?
O14 In2 O6 93.97(19) . . ?
O5 In2 O2 84.61(18) . . ?
O14 In2 O2 103.09(18) . . ?
O6 In2 O2 161.24(19) . . ?
O5 In2 O11 91.56(19) . . ?
O14 In2 O11 85.71(18) . . ?
O6 In2 O11 103.5(2) . . ?
O2 In2 O11 85.72(19) . . ?
O5 In2 N2 96.9(2) . . ?
O14 In2 N2 87.18(19) . . ?
O6 In2 N2 87.4(2) . . ?
O2 In2 N2 85.8(2) . . ?
O11 In2 N2 167.4(2) . . ?
O19 In3 O15 90.5(2) . . ?
O19 In3 O9 97.0(2) . . ?
O15 In3 O9 104.2(2) . . ?
O19 In3 O14 91.90(18) . . ?
O15 In3 O14 87.7(2) . . ?
O9 In3 O14 165.04(19) . . ?
O19 In3 O7 88.20(19) . . ?
O15 In3 O7 173.8(2) . . ?
O9 In3 O7 82.0(2) . . ?
O14 In3 O7 86.26(19) . . ?
O19 In3 O10 177.51(19) . . ?
O15 In3 O10 87.2(2) . . ?
O9 In3 O10 84.4(2) . . ?
O14 In3 O10 87.16(19) . . ?
O7 In3 O10 94.04(19) . . ?
O19 In4 O20 90.77(19) . . ?
O19 In4 O17 93.78(19) . . ?
O20 In4 O17 175.05(19) . . ?
O19 In4 O12 174.7(2) . . ?
O20 In4 O12 89.81(19) . . ?
O17 In4 O12 85.85(19) . . ?
O19 In4 O3 95.47(19) . . ?
O20 In4 O3 87.02(18) . . ?
O17 In4 O3 90.59(19) . . ?
O12 In4 O3 89.8(2) . . ?
O19 In4 O8 93.73(19) . . ?
O20 In4 O8 85.25(18) . . ?
O17 In4 O8 96.40(19) . . ?
O12 In4 O8 81.08(19) . . ?
O3 In4 O8 168.05(19) . . ?
C1 N1 C2 116.7(7) . . ?
C1 N1 In1 121.1(5) . . ?
C2 N1 In1 122.3(5) . . ?
C7 N2 C6 117.2(7) . . ?
C7 N2 In2 122.1(5) . . ?
C6 N2 In2 120.3(5) . . ?
C11 O1 In1 128.5(4) . . ?
C11 O2 In2 127.0(4) . . ?
C27 O3 In4 132.3(5) . . ?
C27 O4 In1 135.0(5) . 1_545 ?
In1 O5 In2 136.2(3) . . ?
In1 O5 H5O 97.5 . . ?
In2 O5 H5O 126.1 . . ?
C28 O6 In2 132.9(5) . . ?
C28 O7 In3 136.1(5) . . ?
C44 O8 In4 129.7(5) . . ?
C44 O9 In3 128.6(5) . . ?
C45 O10 In3 130.5(5) . . ?
C45 O11 In2 127.3(4) . . ?
C61 O12 In4 132.2(4) . . ?
C61 O13 In1 124.8(5) . 1_545 ?
In2 O14 In3 119.2(2) . . ?
In2 O14 H14O 136.0 . . ?
In3 O14 H14O 99.8 . . ?
C62 O15 In3 115.1(5) . . ?
C78 O17 In4 119.4(5) . . ?
In3 O19 In4 123.4(2) . . ?
In3 O19 H19O 142.2 . . ?
In4 O19 H19O 89.0 . . ?
In1 O20 In4 120.9(2) 1_545 . ?
In1 O20 H20O 130(4) 1_545 . ?
In4 O20 H20O 106(4) . . ?

_diffrn_measured_fraction_theta_max 0.967
_diffrn_reflns_theta_full        63.35
_diffrn_measured_fraction_theta_full 0.967
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.204
