# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_pm097
_database_code_depnum_ccdc_archive 'CCDC 1044038'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H39 Cl2 In N2 O Si'
_chemical_formula_weight         705.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4897(10)
_cell_length_b                   12.2095(12)
_cell_length_c                   15.9328(16)
_cell_angle_alpha                105.831(2)
_cell_angle_beta                 91.856(2)
_cell_angle_gamma                111.387(2)
_cell_volume                     1635.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9857
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.04

_exptl_crystal_description       Irregular
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8177
_exptl_absorpt_correction_T_max  0.8752
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            108779
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         30.08
_reflns_number_total             9600
_reflns_number_gt                8593
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0261P)²+1.1207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9600
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0537
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.60419(15) 0.59197(13) 0.27782(9) 0.0124(2) Uani 1 1 d . . .
H1 H 0.5898 0.5345 0.2186 0.013(4) Uiso 1 1 calc R . .
C2 C 0.76963(15) 0.63132(13) 0.32143(9) 0.0124(2) Uani 1 1 d . . .
H2 H 0.7835 0.6929 0.3786 0.014(4) Uiso 1 1 calc R . .
C3 C 0.88279(17) 0.69649(14) 0.26673(10) 0.0167(3) Uani 1 1 d . . .
H3A H 0.9867 0.7224 0.2949 0.021(5) Uiso 1 1 calc R . .
H3B H 0.8704 0.6394 0.2085 0.017(5) Uiso 1 1 calc R . .
C4 C 0.85519(18) 0.80936(14) 0.25822(11) 0.0199(3) Uani 1 1 d . . .
H4A H 0.8743 0.8689 0.3162 0.023(5) Uiso 1 1 calc R . .
H4B H 0.9259 0.8483 0.2225 0.026(5) Uiso 1 1 calc R . .
C5 C 0.69129(19) 0.77214(15) 0.21601(12) 0.0222(3) Uani 1 1 d . . .
H5A H 0.6747 0.8453 0.2140 0.026(5) Uiso 1 1 calc R . .
H5B H 0.6750 0.7187 0.1560 0.023(5) Uiso 1 1 calc R . .
C6 C 0.57761(18) 0.70476(14) 0.26849(11) 0.0192(3) Uani 1 1 d . . .
H6A H 0.4744 0.6784 0.2391 0.020(5) Uiso 1 1 calc R . .
H6B H 0.5874 0.7611 0.3267 0.022(5) Uiso 1 1 calc R . .
C7 C 0.33930(16) 0.44542(13) 0.27426(10) 0.0143(3) Uani 1 1 d . . .
H7A H 0.3043 0.4932 0.2453 0.012(4) Uiso 1 1 calc R . .
H7B H 0.2667 0.4189 0.3133 0.019(5) Uiso 1 1 calc R . .
C8 C 0.33783(15) 0.33206(13) 0.20483(9) 0.0127(2) Uani 1 1 d . . .
C9 C 0.39402(15) 0.24810(13) 0.22466(9) 0.0120(2) Uani 1 1 d . . .
C10 C 0.35507(15) 0.12932(13) 0.16306(9) 0.0135(3) Uani 1 1 d . A .
C11 C 0.27044(16) 0.09997(14) 0.08087(10) 0.0171(3) Uani 1 1 d . . .
H11 H 0.2447 0.0218 0.0408 0.019(5) Uiso 1 1 calc R . .
C12 C 0.22350(17) 0.18491(15) 0.05726(10) 0.0182(3) Uani 1 1 d . . .
C13 C 0.25710(16) 0.29928(14) 0.12056(10) 0.0166(3) Uani 1 1 d . . .
H13 H 0.2246 0.3560 0.1062 0.019(5) Uiso 1 1 calc R . .
C14 C 0.1336(2) 0.15213(18) -0.03235(11) 0.0279(4) Uani 1 1 d . . .
H14A H 0.1855 0.1201 -0.0774 0.050(8) Uiso 1 1 calc R . .
H14B H 0.1249 0.2247 -0.0403 0.043(7) Uiso 1 1 calc R . .
H14C H 0.0333 0.0908 -0.0362 0.055(8) Uiso 1 1 calc R . .
C15 C 0.79999(18) 0.43070(14) 0.25939(11) 0.0189(3) Uani 1 1 d . . .
H15A H 0.8891 0.4662 0.2337 0.023(5) Uiso 1 1 calc R . .
H15B H 0.7099 0.4040 0.2176 0.023(5) Uiso 1 1 calc R . .
H15C H 0.8044 0.3612 0.2748 0.018(5) Uiso 1 1 calc R . .
C16 C 0.94013(17) 0.56957(15) 0.40103(11) 0.0202(3) Uani 1 1 d . . .
H16A H 0.9501 0.5013 0.4158 0.022(5) Uiso 1 1 calc R . .
H16B H 0.9389 0.6301 0.4538 0.022(5) Uiso 1 1 calc R . .
H16C H 1.0250 0.6061 0.3728 0.022(5) Uiso 1 1 calc R . .
C23 C 0.63525(16) 0.08606(13) 0.22275(11) 0.0166(3) Uani 1 1 d . A .
C24 C 0.71393(17) 0.11559(14) 0.15373(11) 0.0195(3) Uani 1 1 d . . .
H24 H 0.6588 0.1063 0.1012 0.025(5) Uiso 1 1 calc R . .
C25 C 0.87291(18) 0.15847(15) 0.16238(12) 0.0227(3) Uani 1 1 d . . .
H25 H 0.9229 0.1768 0.1157 0.032(6) Uiso 1 1 calc R . .
C26 C 0.95662(18) 0.17381(15) 0.24086(13) 0.0245(3) Uani 1 1 d . . .
H26 H 1.0626 0.2003 0.2463 0.035(6) Uiso 1 1 calc R . .
C27 C 0.88193(19) 0.14951(16) 0.31113(13) 0.0262(4) Uani 1 1 d . . .
H27 H 0.9381 0.1623 0.3643 0.029(6) Uiso 1 1 calc R . .
C28 C 0.72216(18) 0.10580(15) 0.30205(12) 0.0212(3) Uani 1 1 d . . .
H28 H 0.6730 0.0896 0.3495 0.025(5) Uiso 1 1 calc R . .
C29 C 0.33760(16) -0.00221(14) 0.30676(11) 0.0177(3) Uani 1 1 d . A .
C30 C 0.3745(2) -0.07880(19) 0.34727(17) 0.0373(5) Uani 1 1 d . . .
H30 H 0.4374 -0.1178 0.3220 0.048(7) Uiso 1 1 calc R . .
C31 C 0.3200(3) -0.0981(2) 0.42378(19) 0.0487(7) Uani 1 1 d . . .
H31 H 0.3484 -0.1480 0.4497 0.060(8) Uiso 1 1 calc R . .
C32 C 0.2241(2) -0.0437(2) 0.46144(15) 0.0384(5) Uani 1 1 d . . .
H32 H 0.1864 -0.0574 0.5124 0.044(7) Uiso 1 1 calc R . .
C33 C 0.1838(2) 0.03159(17) 0.42321(12) 0.0259(3) Uani 1 1 d . . .
H33 H 0.1187 0.0685 0.4483 0.034(6) Uiso 1 1 calc R . .
C34 C 0.24075(17) 0.05220(14) 0.34693(10) 0.0180(3) Uani 1 1 d . . .
H34 H 0.2135 0.1036 0.3221 0.022(5) Uiso 1 1 calc R . .
N1 N 0.49122(13) 0.52762(11) 0.32874(8) 0.0118(2) Uani 1 1 d . . .
N2 N 0.79464(14) 0.52482(11) 0.34002(8) 0.0132(2) Uani 1 1 d . . .
O1 O 0.47910(12) 0.26972(9) 0.30044(7) 0.01354(19) Uani 1 1 d . . .
Si1 Si 0.41984(4) 0.02350(4) 0.20451(3) 0.01547(8) Uani 1 1 d . . .
Cl1 Cl 0.66848(4) 0.63434(3) 0.52999(2) 0.01749(7) Uani 1 1 d . . .
Cl2 Cl 0.70327(5) 0.34815(4) 0.49327(3) 0.02245(8) Uani 1 1 d . . .
In1 In 0.586870(11) 0.429586(9) 0.403474(6) 0.01164(3) Uani 1 1 d . . .
C17 C 0.349(2) -0.1283(14) 0.1120(9) 0.0127(12) Uani 0.521(7) 1 d P A 1
C18 C 0.427(2) -0.172(2) 0.0527(12) 0.0136(14) Uani 0.521(7) 1 d P A 1
H18 H 0.5259 -0.1177 0.0527 0.026(15) Uiso 0.521(7) 1 calc PR A 1
C19 C 0.380(2) -0.290(2) -0.0098(8) 0.0165(14) Uani 0.521(7) 1 d P A 1
H19 H 0.4451 -0.3131 -0.0461 0.03(2) Uiso 0.521(7) 1 calc PR A 1
C20B C 0.2332(9) -0.3676(7) -0.0142(5) 0.0274(10) Uani 0.521(7) 1 d P A 1
H20B H 0.1971 -0.4482 -0.0519 0.052(16) Uiso 0.521(7) 1 calc PR A 1
C21A C 0.1371(5) -0.3262(4) 0.0379(4) 0.0361(13) Uani 0.521(7) 1 d P A 1
H21A H 0.0343 -0.3770 0.0317 0.038(12) Uiso 0.521(7) 1 calc PR A 1
C22A C 0.1941(5) -0.2095(4) 0.0991(4) 0.0306(11) Uani 0.521(7) 1 d P A 1
H22A H 0.1276 -0.1835 0.1329 0.029(11) Uiso 0.521(7) 1 calc PR A 1
C17B C 0.351(2) -0.1419(15) 0.1271(10) 0.0127(12) Uani 0.479(7) 1 d P A 2
C18B C 0.448(2) -0.175(2) 0.0648(14) 0.0136(14) Uani 0.479(7) 1 d P A 2
H18B H 0.5447 -0.1181 0.0637 0.07(3) Uiso 0.479(7) 1 calc PR A 2
C19B C 0.391(3) -0.293(2) 0.0072(9) 0.0165(14) Uani 0.479(7) 1 d P A 2
H19B H 0.4485 -0.3143 -0.0358 0.04(3) Uiso 0.479(7) 1 calc PR A 2
C20 C 0.2531(10) -0.3823(7) 0.0099(5) 0.0274(10) Uani 0.479(7) 1 d P A 2
H20 H 0.2159 -0.4598 -0.0323 0.039(15) Uiso 0.479(7) 1 calc PR A 2
C21B C 0.1707(6) -0.3541(4) 0.0769(4) 0.0382(14) Uani 0.479(7) 1 d P A 2
H21B H 0.0827 -0.4155 0.0837 0.063(18) Uiso 0.479(7) 1 calc PR A 2
C22B C 0.2194(5) -0.2338(4) 0.1343(4) 0.0300(12) Uani 0.479(7) 1 d P A 2
H22B H 0.1618 -0.2157 0.1782 0.035(13) Uiso 0.479(7) 1 calc PR A 2
H35 H 0.479(2) 0.5828(19) 0.3697(14) 0.019(5) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.4882(18) . ?
C1 C6 1.531(2) . ?
C1 C2 1.5413(19) . ?
C1 H1 0.9800 . ?
C2 N2 1.5052(18) . ?
C2 C3 1.5368(19) . ?
C2 H2 0.9800 . ?
C3 C4 1.533(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.526(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.525(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.4925(18) . ?
C7 C8 1.513(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.402(2) . ?
C8 C9 1.414(2) . ?
C9 O1 1.3368(17) . ?
C9 C10 1.4185(19) . ?
C10 C11 1.398(2) . ?
C10 Si1 1.8712(16) . ?
C11 C12 1.398(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(2) . ?
C12 C14 1.512(2) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N2 1.4882(19) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N2 1.4909(19) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 C28 1.399(2) . ?
C23 C24 1.404(2) . ?
C23 Si1 1.8837(15) . ?
C24 C25 1.393(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.399(2) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.395(2) . ?
C29 C30 1.402(2) . ?
C29 Si1 1.8826(17) . ?
C30 C31 1.385(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
N1 In1 2.2747(12) . ?
N1 H35 0.85(2) . ?
N2 In1 2.3152(12) . ?
O1 In1 2.0586(10) . ?
Si1 C17 1.897(16) . ?
Si1 C17B 1.911(18) . ?
Cl1 In1 2.5788(4) . ?
Cl1 In1 2.6160(4) 2_666 ?
Cl2 In1 2.3938(4) . ?
In1 Cl1 2.6160(4) 2_666 ?
C17 C18 1.34(3) . ?
C17 C22A 1.414(17) . ?
C18 C19 1.41(3) . ?
C18 H18 0.9300 . ?
C19 C20B 1.35(2) . ?
C19 H19 0.9300 . ?
C20B C21A 1.390(9) . ?
C20B H20B 0.9300 . ?
C21A C22A 1.385(5) . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C17B C22B 1.373(18) . ?
C17B C18B 1.45(3) . ?
C18B C19B 1.38(3) . ?
C18B H18B 0.9300 . ?
C19B C20 1.37(2) . ?
C19B H19B 0.9300 . ?
C20 C21B 1.385(10) . ?
C20 H20 0.9300 . ?
C21B C22B 1.397(6) . ?
C21B H21B 0.9300 . ?
C22B H22B 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
N1 C1 C6 110.58(11) . . ?
N1 C1 C2 111.32(11) . . ?
C6 C1 C2 110.08(11) . . ?
N1 C1 H1 108.3 . . ?
C6 C1 H1 108.3 . . ?
C2 C1 H1 108.3 . . ?
N2 C2 C3 114.93(11) . . ?
N2 C2 C1 111.33(11) . . ?
C3 C2 C1 109.80(12) . . ?
N2 C2 H2 106.8 . . ?
C3 C2 H2 106.8 . . ?
C1 C2 H2 106.8 . . ?
C4 C3 C2 110.48(12) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 110.90(13) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C4 110.52(13) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C1 111.73(13) . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C1 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N1 C7 C8 114.99(11) . . ?
N1 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C13 C8 C9 118.33(13) . . ?
C13 C8 C7 118.29(13) . . ?
C9 C8 C7 122.67(12) . . ?
O1 C9 C8 124.76(12) . . ?
O1 C9 C10 115.46(13) . . ?
C8 C9 C10 119.73(13) . . ?
C11 C10 C9 119.40(14) . . ?
C11 C10 Si1 126.27(11) . . ?
C9 C10 Si1 114.29(11) . . ?
C10 C11 C12 121.78(14) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 117.72(14) . . ?
C11 C12 C14 121.08(15) . . ?
C13 C12 C14 121.14(15) . . ?
C12 C13 C8 122.74(14) . . ?
C12 C13 H13 118.6 . . ?
C8 C13 H13 118.6 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C28 C23 C24 117.75(14) . . ?
C28 C23 Si1 123.49(12) . . ?
C24 C23 Si1 118.75(12) . . ?
C25 C24 C23 121.33(16) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 119.89(16) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 119.88(15) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 120.05(17) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 121.02(16) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C34 C29 C30 116.38(16) . . ?
C34 C29 Si1 123.75(12) . . ?
C30 C29 Si1 119.87(13) . . ?
C31 C30 C29 122.05(19) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 120.10(18) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.71(18) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 119.93(18) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 121.82(15) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
C1 N1 C7 113.01(11) . . ?
C1 N1 In1 111.91(8) . . ?
C7 N1 In1 112.78(9) . . ?
C1 N1 H35 107.1(14) . . ?
C7 N1 H35 108.4(14) . . ?
In1 N1 H35 102.9(14) . . ?
C15 N2 C16 108.02(12) . . ?
C15 N2 C2 113.57(11) . . ?
C16 N2 C2 110.68(11) . . ?
C15 N2 In1 107.60(9) . . ?
C16 N2 In1 110.73(9) . . ?
C2 N2 In1 106.21(8) . . ?
C9 O1 In1 131.01(9) . . ?
C10 Si1 C29 112.00(7) . . ?
C10 Si1 C23 109.37(7) . . ?
C29 Si1 C23 111.95(7) . . ?
C10 Si1 C17 105.8(3) . . ?
C29 Si1 C17 109.7(4) . . ?
C23 Si1 C17 107.7(5) . . ?
C10 Si1 C17B 114.9(3) . . ?
C29 Si1 C17B 101.5(4) . . ?
C23 Si1 C17B 106.9(6) . . ?
C17 Si1 C17B 10.0(5) . . ?
In1 Cl1 In1 94.901(12) . 2_666 ?
O1 In1 N1 88.02(4) . . ?
O1 In1 N2 98.88(4) . . ?
N1 In1 N2 78.12(4) . . ?
O1 In1 Cl2 98.16(3) . . ?
N1 In1 Cl2 173.76(3) . . ?
N2 In1 Cl2 99.99(3) . . ?
O1 In1 Cl1 168.19(3) . . ?
N1 In1 Cl1 83.92(3) . . ?
N2 In1 Cl1 87.92(3) . . ?
Cl2 In1 Cl1 90.086(15) . . ?
O1 In1 Cl1 86.09(3) . 2_666 ?
N1 In1 Cl1 88.65(3) . 2_666 ?
N2 In1 Cl1 165.63(3) . 2_666 ?
Cl2 In1 Cl1 92.577(15) . 2_666 ?
Cl1 In1 Cl1 85.099(12) . 2_666 ?
C18 C17 C22A 112.1(14) . . ?
C18 C17 Si1 128.6(14) . . ?
C22A C17 Si1 119.3(10) . . ?
C17 C18 C19 128(2) . . ?
C17 C18 H18 115.8 . . ?
C19 C18 H18 115.8 . . ?
C20B C19 C18 116.5(17) . . ?
C20B C19 H19 121.8 . . ?
C18 C19 H19 121.8 . . ?
C19 C20B C21A 119.6(10) . . ?
C19 C20B H20B 120.2 . . ?
C21A C20B H20B 120.2 . . ?
C22A C21A C20B 120.2(4) . . ?
C22A C21A H21A 119.9 . . ?
C20B C21A H21A 119.9 . . ?
C21A C22A C17 122.6(7) . . ?
C21A C22A H22A 118.7 . . ?
C17 C22A H22A 118.7 . . ?
C22B C17B C18B 118.6(16) . . ?
C22B C17B Si1 122.1(12) . . ?
C18B C17B Si1 119.0(14) . . ?
C19B C18B C17B 117(2) . . ?
C19B C18B H18B 121.4 . . ?
C17B C18B H18B 121.4 . . ?
C20 C19B C18B 123.5(19) . . ?
C20 C19B H19B 118.3 . . ?
C18B C19B H19B 118.3 . . ?
C19B C20 C21B 118.5(11) . . ?
C19B C20 H20 120.7 . . ?
C21B C20 H20 120.7 . . ?
C20 C21B C22B 120.2(5) . . ?
C20 C21B H21B 119.9 . . ?
C22B C21B H21B 119.9 . . ?
C17B C22B C21B 121.2(8) . . ?
C17B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?

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
N1 C1 C2 N2 51.17(15) . . . . ?
C6 C1 C2 N2 174.16(12) . . . . ?
N1 C1 C2 C3 179.60(11) . . . . ?
C6 C1 C2 C3 -57.42(15) . . . . ?
N2 C2 C3 C4 -175.38(12) . . . . ?
C1 C2 C3 C4 58.20(15) . . . . ?
C2 C3 C4 C5 -57.86(17) . . . . ?
C3 C4 C5 C6 56.28(18) . . . . ?
C4 C5 C6 C1 -56.22(18) . . . . ?
N1 C1 C6 C5 -179.64(12) . . . . ?
C2 C1 C6 C5 56.94(16) . . . . ?
N1 C7 C8 C13 -136.68(13) . . . . ?
N1 C7 C8 C9 53.15(18) . . . . ?
C13 C8 C9 O1 176.49(13) . . . . ?
C7 C8 C9 O1 -13.3(2) . . . . ?
C13 C8 C9 C10 -6.2(2) . . . . ?
C7 C8 C9 C10 163.96(12) . . . . ?
O1 C9 C10 C11 -177.97(12) . . . . ?
C8 C9 C10 C11 4.5(2) . . . . ?
O1 C9 C10 Si1 4.16(16) . . . . ?
C8 C9 C10 Si1 -173.39(10) . . . . ?
C9 C10 C11 C12 0.4(2) . . . . ?
Si1 C10 C11 C12 177.95(11) . . . . ?
C10 C11 C12 C13 -3.3(2) . . . . ?
C10 C11 C12 C14 179.27(14) . . . . ?
C11 C12 C13 C8 1.4(2) . . . . ?
C14 C12 C13 C8 178.87(14) . . . . ?
C9 C8 C13 C12 3.3(2) . . . . ?
C7 C8 C13 C12 -167.30(13) . . . . ?
C28 C23 C24 C25 2.5(2) . . . . ?
Si1 C23 C24 C25 -177.95(12) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C24 C25 C26 C27 -1.7(3) . . . . ?
C25 C26 C27 C28 2.1(3) . . . . ?
C24 C23 C28 C27 -2.2(2) . . . . ?
Si1 C23 C28 C27 178.33(13) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C34 C29 C30 C31 -1.0(3) . . . . ?
Si1 C29 C30 C31 178.33(18) . . . . ?
C29 C30 C31 C32 1.4(4) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C29 0.6(3) . . . . ?
C30 C29 C34 C33 0.0(2) . . . . ?
Si1 C29 C34 C33 -179.30(13) . . . . ?
C6 C1 N1 C7 80.42(14) . . . . ?
C2 C1 N1 C7 -156.89(11) . . . . ?
C6 C1 N1 In1 -150.96(10) . . . . ?
C2 C1 N1 In1 -28.26(13) . . . . ?
C8 C7 N1 C1 68.74(15) . . . . ?
C8 C7 N1 In1 -59.43(14) . . . . ?
C3 C2 N2 C15 -53.45(16) . . . . ?
C1 C2 N2 C15 72.18(14) . . . . ?
C3 C2 N2 C16 68.24(15) . . . . ?
C1 C2 N2 C16 -166.13(12) . . . . ?
C3 C2 N2 In1 -171.51(9) . . . . ?
C1 C2 N2 In1 -45.88(12) . . . . ?
C8 C9 O1 In1 -11.0(2) . . . . ?
C10 C9 O1 In1 171.58(9) . . . . ?
C11 C10 Si1 C29 -118.82(13) . . . . ?
C9 C10 Si1 C29 58.88(12) . . . . ?
C11 C10 Si1 C23 116.48(13) . . . . ?
C9 C10 Si1 C23 -65.82(12) . . . . ?
C11 C10 Si1 C17 0.7(5) . . . . ?
C9 C10 Si1 C17 178.4(5) . . . . ?
C11 C10 Si1 C17B -3.7(6) . . . . ?
C9 C10 Si1 C17B 174.0(6) . . . . ?
C34 C29 Si1 C10 -0.44(15) . . . . ?
C30 C29 Si1 C10 -179.74(14) . . . . ?
C34 C29 Si1 C23 122.82(13) . . . . ?
C30 C29 Si1 C23 -56.49(16) . . . . ?
C34 C29 Si1 C17 -117.6(5) . . . . ?
C30 C29 Si1 C17 63.1(5) . . . . ?
C34 C29 Si1 C17B -123.5(5) . . . . ?
C30 C29 Si1 C17B 57.2(5) . . . . ?
C28 C23 Si1 C10 127.19(13) . . . . ?
C24 C23 Si1 C10 -52.32(13) . . . . ?
C28 C23 Si1 C29 2.46(15) . . . . ?
C24 C23 Si1 C29 -177.05(11) . . . . ?
C28 C23 Si1 C17 -118.3(3) . . . . ?
C24 C23 Si1 C17 62.2(3) . . . . ?
C28 C23 Si1 C17B -107.9(3) . . . . ?
C24 C23 Si1 C17B 72.6(3) . . . . ?
C9 O1 In1 N1 0.89(12) . . . . ?
C9 O1 In1 N2 -76.76(12) . . . . ?
C9 O1 In1 Cl2 -178.28(11) . . . . ?
C9 O1 In1 Cl1 47.8(2) . . . . ?
C9 O1 In1 Cl1 89.67(11) . . . 2_666 ?
C1 N1 In1 O1 -96.70(9) . . . . ?
C7 N1 In1 O1 32.05(9) . . . . ?
C1 N1 In1 N2 2.80(9) . . . . ?
C7 N1 In1 N2 131.55(10) . . . . ?
C1 N1 In1 Cl2 75.7(3) . . . . ?
C7 N1 In1 Cl2 -155.5(2) . . . . ?
C1 N1 In1 Cl1 91.95(9) . . . . ?
C7 N1 In1 Cl1 -139.30(9) . . . . ?
C1 N1 In1 Cl1 177.16(9) . . . 2_666 ?
C7 N1 In1 Cl1 -54.09(9) . . . 2_666 ?
C15 N2 In1 O1 -12.94(10) . . . . ?
C16 N2 In1 O1 -130.78(10) . . . . ?
C2 N2 In1 O1 109.00(8) . . . . ?
C15 N2 In1 N1 -99.01(9) . . . . ?
C16 N2 In1 N1 143.15(10) . . . . ?
C2 N2 In1 N1 22.93(8) . . . . ?
C15 N2 In1 Cl2 87.05(9) . . . . ?
C16 N2 In1 Cl2 -30.79(10) . . . . ?
C2 N2 In1 Cl2 -151.01(8) . . . . ?
C15 N2 In1 Cl1 176.77(9) . . . . ?
C16 N2 In1 Cl1 58.93(9) . . . . ?
C2 N2 In1 Cl1 -61.29(8) . . . . ?
C15 N2 In1 Cl1 -122.33(12) . . . 2_666 ?
C16 N2 In1 Cl1 119.83(13) . . . 2_666 ?
C2 N2 In1 Cl1 -0.39(19) . . . 2_666 ?
In1 Cl1 In1 O1 41.91(15) 2_666 . . . ?
In1 Cl1 In1 N1 89.16(3) 2_666 . . . ?
In1 Cl1 In1 N2 167.43(3) 2_666 . . . ?
In1 Cl1 In1 Cl2 -92.580(16) 2_666 . . . ?
In1 Cl1 In1 Cl1 0.0 2_666 . . 2_666 ?
C10 Si1 C17 C18 100.2(11) . . . . ?
C29 Si1 C17 C18 -138.8(10) . . . . ?
C23 Si1 C17 C18 -16.7(11) . . . . ?
C17B Si1 C17 C18 -104(7) . . . . ?
C10 Si1 C17 C22A -78.5(6) . . . . ?
C29 Si1 C17 C22A 42.5(7) . . . . ?
C23 Si1 C17 C22A 164.6(5) . . . . ?
C17B Si1 C17 C22A 78(6) . . . . ?
C22A C17 C18 C19 -8.7(17) . . . . ?
Si1 C17 C18 C19 172.5(9) . . . . ?
C17 C18 C19 C20B 3.8(19) . . . . ?
C18 C19 C20B C21A 3.7(13) . . . . ?
C19 C20B C21A C22A -5.1(9) . . . . ?
C20B C21A C22A C17 -0.4(9) . . . . ?
C18 C17 C22A C21A 6.7(11) . . . . ?
Si1 C17 C22A C21A -174.4(5) . . . . ?
C10 Si1 C17B C22B -93.4(7) . . . . ?
C29 Si1 C17B C22B 27.7(9) . . . . ?
C23 Si1 C17B C22B 145.1(8) . . . . ?
C17 Si1 C17B C22B -119(7) . . . . ?
C10 Si1 C17B C18B 93.2(10) . . . . ?
C29 Si1 C17B C18B -145.8(9) . . . . ?
C23 Si1 C17B C18B -28.3(10) . . . . ?
C17 Si1 C17B C18B 68(6) . . . . ?
C22B C17B C18B C19B 9.4(17) . . . . ?
Si1 C17B C18B C19B -176.9(10) . . . . ?
C17B C18B C19B C20 -4.2(19) . . . . ?
C18B C19B C20 C21B -3.8(16) . . . . ?
C19B C20 C21B C22B 6.8(11) . . . . ?
C18B C17B C22B C21B -6.7(14) . . . . ?
Si1 C17B C22B C21B 179.8(6) . . . . ?
C20 C21B C22B C17B -1.5(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.08
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.074
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1044039'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23.25 H32.50 Cl In0.50 N O0.50'
_chemical_formula_weight         426.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0632(12)
_cell_length_b                   14.7651(17)
_cell_length_c                   15.5923(19)
_cell_angle_alpha                89.620(3)
_cell_angle_beta                 73.121(3)
_cell_angle_gamma                73.901(3)
_cell_volume                     2123.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(1)
_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.58

_exptl_crystal_description       needles
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             898
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.71
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.56
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_T_max  0.6685
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-DUO'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76944
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.369
_diffrn_reflns_theta_max         30.662
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13104
_reflns_number_gt                10775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0139P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13104
_refine_ls_number_parameters     572
_refine_ls_number_restraints     1096
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.897
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.37000(17) 0.24748(11) 0.00444(11) 0.0187(3) Uani 1 1 d . U . . .
H1A H 0.3134 0.2057 0.0010 0.028 Uiso 1 1 calc R U . . .
H1B H 0.3168 0.2946 0.0536 0.028 Uiso 1 1 calc R U . . .
H1C H 0.4595 0.2120 0.0138 0.028 Uiso 1 1 calc R U . . .
C2 C 0.47176(16) 0.21832(11) -0.15571(11) 0.0180(3) Uani 1 1 d . U . . .
H2A H 0.5650 0.1831 -0.1514 0.027 Uiso 1 1 calc R U . . .
H2B H 0.4834 0.2462 -0.2122 0.027 Uiso 1 1 calc R U . . .
H2C H 0.4122 0.1767 -0.1517 0.027 Uiso 1 1 calc R U . . .
C3 C 0.50010(16) 0.49191(10) -0.24339(10) 0.0117(3) Uani 1 1 d . U . . .
H3A H 0.5708 0.5208 -0.2339 0.014 Uiso 1 1 calc R U . . .
H3B H 0.4383 0.5364 -0.2716 0.014 Uiso 1 1 calc R U . . .
C4 C 0.57764(15) 0.40307(10) -0.30496(10) 0.0101(3) Uani 1 1 d . U . . .
C5 C 0.68804(15) 0.33328(10) -0.28410(10) 0.0099(3) Uani 1 1 d . U . . .
C6 C 0.76771(15) 0.25318(10) -0.34677(10) 0.0095(3) Uani 1 1 d . U . . .
C7 C 0.72092(15) 0.24405(10) -0.42128(10) 0.0106(3) Uani 1 1 d . U . . .
H7 H 0.7711 0.1912 -0.4617 0.013 Uiso 1 1 calc R U . . .
C8 C 0.60336(15) 0.30918(10) -0.43940(10) 0.0108(3) Uani 1 1 d . U . . .
C9 C 0.53540(15) 0.38997(10) -0.38073(10) 0.0117(3) Uani 1 1 d . U . . .
H9 H 0.4601 0.4364 -0.3921 0.014 Uiso 1 1 calc R U . . .
C10 C 0.55530(16) 0.29030(11) -0.52080(10) 0.0147(3) Uani 1 1 d . U . . .
C11 C 0.5276(2) 0.19307(12) -0.51776(13) 0.0275(4) Uani 1 1 d . U . . .
H11A H 0.4539 0.1915 -0.4630 0.041 Uiso 1 1 calc R U . . .
H11B H 0.6155 0.1449 -0.5202 0.041 Uiso 1 1 calc R U . . .
H11C H 0.4961 0.1820 -0.5682 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6750(2) 0.29085(14) -0.60830(12) 0.0321(4) Uani 1 1 d . U . . .
H12A H 0.6466 0.2755 -0.6588 0.048 Uiso 1 1 calc R U . . .
H12B H 0.7636 0.2449 -0.6080 0.048 Uiso 1 1 calc R U . . .
H12C H 0.6896 0.3525 -0.6127 0.048 Uiso 1 1 calc R U . . .
C13 C 0.41682(18) 0.36491(12) -0.52361(12) 0.0249(4) Uani 1 1 d . U . . .
H13A H 0.3394 0.3647 -0.4704 0.037 Uiso 1 1 calc R U . . .
H13B H 0.3914 0.3507 -0.5757 0.037 Uiso 1 1 calc R U . . .
H13C H 0.4328 0.4262 -0.5265 0.037 Uiso 1 1 calc R U . . .
C14 C 0.29731(15) 0.42774(10) -0.16364(10) 0.0121(3) Uani 1 1 d . U . . .
H14 H 0.3369 0.3893 -0.2212 0.014 Uiso 1 1 calc R U . . .
C15 C 0.26434(15) 0.36158(10) -0.08973(10) 0.0130(3) Uani 1 1 d . U . . .
H15 H 0.2164 0.4009 -0.0328 0.016 Uiso 1 1 calc R U . . .
C16 C 0.15592(16) 0.31399(11) -0.10647(11) 0.0159(3) Uani 1 1 d . U . . .
H16A H 0.1992 0.2757 -0.1633 0.019 Uiso 1 1 calc R U . . .
H16B H 0.1336 0.2726 -0.0592 0.019 Uiso 1 1 calc R U . . .
C17 C 0.01655(17) 0.38700(12) -0.10864(11) 0.0211(4) Uani 1 1 d . U . . .
H17A H -0.0486 0.3550 -0.1214 0.025 Uiso 1 1 calc R U . . .
H17B H -0.0310 0.4218 -0.0502 0.025 Uiso 1 1 calc R U . . .
C18 C 0.04736(17) 0.45559(12) -0.17969(12) 0.0223(4) Uani 1 1 d . U . . .
H18A H -0.0419 0.5042 -0.1764 0.027 Uiso 1 1 calc R U . . .
H18B H 0.0832 0.4220 -0.2389 0.027 Uiso 1 1 calc R U . . .
C19 C 0.15957(16) 0.50183(11) -0.16640(11) 0.0172(3) Uani 1 1 d . U . . .
H19A H 0.1829 0.5413 -0.2153 0.021 Uiso 1 1 calc R U . . .
H19B H 0.1187 0.5420 -0.1106 0.021 Uiso 1 1 calc R U . . .
C20 C 0.90203(15) 0.18128(10) -0.33382(10) 0.0097(3) Uani 1 1 d . U . . .
C21 C 0.97476(15) 0.10234(10) -0.41153(10) 0.0126(3) Uani 1 1 d . U . . .
H21A H 0.9065 0.0680 -0.4144 0.015 Uiso 1 1 calc R U . . .
H21B H 1.0004 0.1306 -0.4681 0.015 Uiso 1 1 calc R U . . .
C22 C 1.11118(16) 0.03328(11) -0.39865(10) 0.0143(3) Uani 1 1 d . U . . .
H22 H 1.1544 -0.0155 -0.4490 0.017 Uiso 1 1 calc R U . . .
C23 C 1.07192(16) -0.01366(11) -0.31063(11) 0.0157(3) Uani 1 1 d . U . . .
H23A H 1.1585 -0.0572 -0.3025 0.019 Uiso 1 1 calc R U . . .
H23B H 1.0046 -0.0490 -0.3125 0.019 Uiso 1 1 calc R U . . .
C24 C 1.00252(16) 0.06313(10) -0.23235(10) 0.0129(3) Uani 1 1 d . U . . .
H24 H 0.9765 0.0338 -0.1757 0.016 Uiso 1 1 calc R U . . .
C25 C 0.86610(15) 0.13190(10) -0.24574(10) 0.0115(3) Uani 1 1 d . U . . .
H25A H 0.8211 0.1793 -0.1952 0.014 Uiso 1 1 calc R U . . .
H25B H 0.7974 0.0976 -0.2474 0.014 Uiso 1 1 calc R U . . .
C26 C 1.10980(16) 0.11835(11) -0.22916(10) 0.0138(3) Uani 1 1 d . U . . .
H26A H 1.1959 0.0759 -0.2194 0.017 Uiso 1 1 calc R U . . .
H26B H 1.0659 0.1670 -0.1796 0.017 Uiso 1 1 calc R U . . .
C27 C 1.15182(16) 0.16402(11) -0.31793(10) 0.0136(3) Uani 1 1 d . U . . .
H27 H 1.2214 0.1984 -0.3157 0.016 Uiso 1 1 calc R U . . .
C28 C 1.22142(15) 0.08651(11) -0.39597(10) 0.0158(3) Uani 1 1 d . U . . .
H28A H 1.3077 0.0429 -0.3875 0.019 Uiso 1 1 calc R U . . .
H28B H 1.2494 0.1146 -0.4523 0.019 Uiso 1 1 calc R U . . .
C29 C 1.01648(15) 0.23291(10) -0.33188(10) 0.0120(3) Uani 1 1 d . U . . .
H29A H 1.0432 0.2615 -0.3881 0.014 Uiso 1 1 calc R U . . .
H29B H 0.9748 0.2829 -0.2836 0.014 Uiso 1 1 calc R U . . .
C30 C 0.0377(2) 0.76726(13) 0.83666(14) 0.0398(5) Uani 1 1 d . U . . .
H30A H 0.0954 0.7858 0.7827 0.060 Uiso 1 1 calc R U . . .
H30B H -0.0080 0.7233 0.8213 0.060 Uiso 1 1 calc R U . . .
H30C H 0.0985 0.7379 0.8724 0.060 Uiso 1 1 calc R U . . .
C31 C -0.07643(17) 0.85309(11) 0.88927(11) 0.0186(3) Uani 1 1 d . U . . .
C32 C -0.19774(18) 0.89580(11) 0.86183(11) 0.0199(4) Uani 1 1 d . U . . .
H32 H -0.2074 0.8714 0.8099 0.024 Uiso 1 1 calc R U . . .
C33 C -0.30389(18) 0.97403(12) 0.91092(12) 0.0216(4) Uani 1 1 d . U . . .
H33 H -0.3844 1.0017 0.8920 0.026 Uiso 1 1 calc R U . . .
C34 C -0.29045(18) 1.01109(12) 0.98795(12) 0.0236(4) Uani 1 1 d . U . . .
H34 H -0.3616 1.0638 1.0209 0.028 Uiso 1 1 calc R U . . .
C35 C -0.17058(19) 0.96949(12) 1.01581(11) 0.0218(4) Uani 1 1 d . U . . .
H35 H -0.1611 0.9943 1.0677 0.026 Uiso 1 1 calc R U . . .
C36 C -0.06483(17) 0.89123(12) 0.96705(11) 0.0198(4) Uani 1 1 d . U . . .
H36 H 0.0152 0.8637 0.9865 0.024 Uiso 1 1 calc R U . . .
C38 C 0.60465(18) 0.91852(13) 0.69236(11) 0.0226(4) Uani 1 1 d D U . . .
C37 C 0.5694(5) 1.0225(3) 0.6729(4) 0.0315(11) Uani 0.669(7) 1 d D U P A 1
H37A H 0.6356 1.0506 0.6883 0.047 Uiso 0.669(7) 1 calc R U P A 1
H37B H 0.4720 1.0550 0.7079 0.047 Uiso 0.669(7) 1 calc R U P A 1
H37C H 0.5785 1.0273 0.6101 0.047 Uiso 0.669(7) 1 calc R U P A 1
C39 C 0.5088(7) 0.8874(4) 0.7580(5) 0.0274(14) Uani 0.669(7) 1 d D U P A 1
H39 H 0.4207 0.9297 0.7900 0.033 Uiso 0.669(7) 1 calc R U P A 1
C40 C 0.5400(5) 0.7947(4) 0.7775(3) 0.0364(11) Uani 0.669(7) 1 d D U P A 1
H40 H 0.4745 0.7741 0.8228 0.044 Uiso 0.669(7) 1 calc R U P A 1
C41 C 0.6689(7) 0.7331(4) 0.7294(4) 0.0368(14) Uani 0.669(7) 1 d D U P A 1
H41 H 0.6911 0.6697 0.7412 0.044 Uiso 0.669(7) 1 calc R U P A 1
C42 C 0.7664(5) 0.7650(3) 0.6632(3) 0.0348(10) Uani 0.669(7) 1 d D U P A 1
H42 H 0.8539 0.7227 0.6304 0.042 Uiso 0.669(7) 1 calc R U P A 1
C43 C 0.7358(4) 0.8580(3) 0.6454(3) 0.0246(9) Uani 0.669(7) 1 d D U P A 1
H43 H 0.8029 0.8797 0.6022 0.029 Uiso 0.669(7) 1 calc R U P A 1
C37B C 0.6209(13) 1.0051(7) 0.6467(8) 0.056(4) Uani 0.331(7) 1 d D U P A 2
H37D H 0.7133 0.9908 0.6013 0.084 Uiso 0.331(7) 1 calc R U P A 2
H37E H 0.6147 1.0533 0.6900 0.084 Uiso 0.331(7) 1 calc R U P A 2
H37F H 0.5450 1.0273 0.6192 0.084 Uiso 0.331(7) 1 calc R U P A 2
C39B C 0.4847(11) 0.9117(6) 0.7630(8) 0.0082(16) Uani 0.331(7) 1 d D U P A 2
H39B H 0.4102 0.9669 0.7863 0.010 Uiso 0.331(7) 1 calc R U P A 2
C40B C 0.4698(10) 0.8277(5) 0.8006(5) 0.0259(17) Uani 0.331(7) 1 d D U P A 2
H40B H 0.3863 0.8279 0.8463 0.031 Uiso 0.331(7) 1 calc R U P A 2
C41B C 0.5799(12) 0.7437(5) 0.7696(7) 0.036(2) Uani 0.331(7) 1 d D U P A 2
H41B H 0.5718 0.6883 0.7966 0.043 Uiso 0.331(7) 1 calc R U P A 2
C42B C 0.7026(13) 0.7421(7) 0.6980(7) 0.038(3) Uani 0.331(7) 1 d D U P A 2
H42B H 0.7768 0.6864 0.6762 0.045 Uiso 0.331(7) 1 calc R U P A 2
C43B C 0.7094(8) 0.8279(5) 0.6605(6) 0.035(2) Uani 0.331(7) 1 d D U P A 2
H43B H 0.7883 0.8260 0.6107 0.042 Uiso 0.331(7) 1 calc R U P A 2
N1 N 0.40982(13) 0.47202(9) -0.15441(8) 0.0102(3) Uani 1 1 d . U . . .
N2 N 0.40129(13) 0.29426(8) -0.08096(8) 0.0115(3) Uani 1 1 d . U . . .
O1 O 0.71797(10) 0.34319(7) -0.20654(7) 0.0109(2) Uani 1 1 d . U . . .
Cl1 Cl 0.64354(4) 0.52992(3) -0.06806(2) 0.01290(7) Uani 1 1 d . U . . .
Cl2 Cl 0.69810(4) 0.29030(3) 0.00657(3) 0.01822(8) Uani 1 1 d . U . . .
In1 In 0.55968(2) 0.38347(2) -0.08234(2) 0.00915(3) Uani 1 1 d . U . . .
C44 C 0.0771(5) 0.5685(3) 0.6212(3) 0.0353(10) Uani 0.5 1 d . U P B -1
H44A H 0.0261 0.5506 0.6778 0.053 Uiso 0.5 1 calc R U P B -1
H44B H 0.0529 0.6362 0.6223 0.053 Uiso 0.5 1 calc R U P B -1
H44C H 0.1797 0.5427 0.6107 0.053 Uiso 0.5 1 calc R U P B -1
C45 C 0.0342(4) 0.5310(3) 0.5470(3) 0.0216(8) Uani 0.5 1 d . U P B -1
C46 C 0.0918(5) 0.5469(3) 0.4597(3) 0.0189(9) Uani 0.5 1 d . U P B -1
H46 H 0.1575 0.5823 0.4463 0.023 Uiso 0.5 1 calc R U P B -1
C47 C 0.0553(4) 0.5118(3) 0.3902(3) 0.0222(9) Uani 0.5 1 d . U P B -1
H47 H 0.0967 0.5230 0.3311 0.027 Uiso 0.5 1 calc R U P B -1
C48 C -0.0436(5) 0.4598(3) 0.4101(3) 0.0240(9) Uani 0.5 1 d . U P B -1
H48 H -0.0701 0.4368 0.3641 0.029 Uiso 0.5 1 calc R U P B -1
C49 C -0.1029(5) 0.4419(3) 0.4973(3) 0.0240(9) Uani 0.5 1 d . U P B -1
H49 H -0.1682 0.4062 0.5100 0.029 Uiso 0.5 1 calc R U P B -1
C50 C -0.0655(4) 0.4773(3) 0.5670(3) 0.0196(9) Uani 0.5 1 d . U P B -1
H50 H -0.1060 0.4656 0.6262 0.023 Uiso 0.5 1 calc R U P B -1
H1 H 0.3683(17) 0.5243(11) -0.1206(10) 0.010(4) 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 N2 1.4880(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 N2 1.4882(18) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 N1 1.4990(19) . ?
C3 C4 1.5050(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.3979(19) . ?
C4 C5 1.404(2) . ?
C5 O1 1.3464(16) . ?
C5 C6 1.425(2) . ?
C6 C7 1.3944(19) . ?
C6 C20 1.534(2) . ?
C7 C8 1.401(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(2) . ?
C8 C10 1.5357(19) . ?
C9 H9 0.9300 . ?
C10 C13 1.530(2) . ?
C10 C11 1.534(2) . ?
C10 C12 1.537(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.4955(17) . ?
C14 C19 1.521(2) . ?
C14 C15 1.528(2) . ?
C14 H14 0.9800 . ?
C15 N2 1.5014(18) . ?
C15 C16 1.5313(18) . ?
C15 H15 0.9800 . ?
C16 C17 1.523(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.520(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.533(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.5471(19) . ?
C20 C25 1.547(2) . ?
C20 C29 1.5543(18) . ?
C21 C22 1.532(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.531(2) . ?
C22 C28 1.5366(19) . ?
C22 H22 0.9800 . ?
C23 C24 1.532(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.533(2) . ?
C24 C26 1.5338(18) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.535(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C29 1.529(2) . ?
C27 C28 1.536(2) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.389(2) . ?
C31 C32 1.394(2) . ?
C32 C33 1.383(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(2) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C38 C39 1.362(4) . ?
C38 C43 1.368(4) . ?
C38 C39B 1.405(6) . ?
C38 C43B 1.439(6) . ?
C38 C37B 1.485(7) . ?
C38 C37 1.526(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 C40 1.370(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.364(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.384(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.367(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C39B C40B 1.396(6) . ?
C39B H39B 0.9300 . ?
C40B C41B 1.390(6) . ?
C40B H40B 0.9300 . ?
C41B C42B 1.398(7) . ?
C41B H41B 0.9300 . ?
C42B C43B 1.402(7) . ?
C42B H42B 0.9300 . ?
C43B H43B 0.9300 . ?
N1 In1 2.2623(13) . ?
N1 H1 0.865(15) . ?
N2 In1 2.3281(11) . ?
O1 In1 2.0833(10) . ?
Cl1 In1 2.5622(4) . ?
Cl1 In1 2.6686(4) 2_665 ?
Cl2 In1 2.4058(4) . ?
In1 Cl1 2.6686(4) 2_665 ?
C44 C45 1.504(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.363(6) . ?
C45 C50 1.410(6) . ?
C46 C47 1.386(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.385(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.373(6) . ?
C48 H48 0.9300 . ?
C49 C50 1.397(5) . ?
C49 H49 0.9300 . ?
C50 H50 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
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 111.62(12) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C9 C4 C5 120.92(13) . . ?
C9 C4 C3 119.35(13) . . ?
C5 C4 C3 119.69(13) . . ?
O1 C5 C4 120.04(13) . . ?
O1 C5 C6 121.20(13) . . ?
C4 C5 C6 118.75(13) . . ?
C7 C6 C5 117.41(13) . . ?
C7 C6 C20 121.42(13) . . ?
C5 C6 C20 121.15(12) . . ?
C6 C7 C8 124.43(14) . . ?
C6 C7 H7 117.8 . . ?
C8 C7 H7 117.8 . . ?
C9 C8 C7 116.56(13) . . ?
C9 C8 C10 122.91(13) . . ?
C7 C8 C10 120.53(13) . . ?
C8 C9 C4 121.49(14) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C13 C10 C11 108.39(13) . . ?
C13 C10 C8 112.33(13) . . ?
C11 C10 C8 109.77(13) . . ?
C13 C10 C12 107.78(14) . . ?
C11 C10 C12 108.60(14) . . ?
C8 C10 C12 109.88(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C19 111.65(12) . . ?
N1 C14 C15 111.73(12) . . ?
C19 C14 C15 111.04(12) . . ?
N1 C14 H14 107.4 . . ?
C19 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
N2 C15 C14 111.18(11) . . ?
N2 C15 C16 114.55(12) . . ?
C14 C15 C16 109.06(12) . . ?
N2 C15 H15 107.2 . . ?
C14 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C17 C16 C15 111.22(12) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 111.10(13) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.13(13) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C14 C19 C18 111.20(13) . . ?
C14 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C14 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C6 C20 C21 112.38(11) . . ?
C6 C20 C25 112.36(12) . . ?
C21 C20 C25 106.90(12) . . ?
C6 C20 C29 109.11(11) . . ?
C21 C20 C29 107.05(11) . . ?
C25 C20 C29 108.86(11) . . ?
C22 C21 C20 111.42(12) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 109.99(12) . . ?
C23 C22 C28 109.38(12) . . ?
C21 C22 C28 109.81(12) . . ?
C23 C22 H22 109.2 . . ?
C21 C22 H22 109.2 . . ?
C28 C22 H22 109.2 . . ?
C22 C23 C24 108.95(12) . . ?
C22 C23 H23A 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C23 C24 C25 109.64(12) . . ?
C23 C24 C26 109.70(12) . . ?
C25 C24 C26 108.79(12) . . ?
C23 C24 H24 109.6 . . ?
C25 C24 H24 109.6 . . ?
C26 C24 H24 109.6 . . ?
C24 C25 C20 111.53(12) . . ?
C24 C25 H25A 109.3 . . ?
C20 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C20 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C24 C26 C27 109.86(12) . . ?
C24 C26 H26A 109.7 . . ?
C27 C26 H26A 109.7 . . ?
C24 C26 H26B 109.7 . . ?
C27 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C29 C27 C26 109.57(12) . . ?
C29 C27 C28 109.74(12) . . ?
C26 C27 C28 109.31(13) . . ?
C29 C27 H27 109.4 . . ?
C26 C27 H27 109.4 . . ?
C28 C27 H27 109.4 . . ?
C27 C28 C22 108.85(12) . . ?
C27 C28 H28A 109.9 . . ?
C22 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
C22 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C27 C29 C20 110.92(12) . . ?
C27 C29 H29A 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 118.28(15) . . ?
C36 C31 C30 120.94(16) . . ?
C32 C31 C30 120.78(16) . . ?
C33 C32 C31 120.82(15) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.11(15) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.63(16) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 120.31(16) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.84(15) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C39 C38 C43 120.6(3) . . ?
C39B C38 C43B 112.2(5) . . ?
C39B C38 C37B 126.1(6) . . ?
C43B C38 C37B 121.4(5) . . ?
C39 C38 C37 120.3(3) . . ?
C43 C38 C37 119.0(2) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 118.9(4) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 118.7(3) . . ?
C42 C43 H43 120.7 . . ?
C38 C43 H43 120.7 . . ?
C38 C37B H37D 109.5 . . ?
C38 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C38 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C40B C39B C38 124.4(7) . . ?
C40B C39B H39B 117.8 . . ?
C38 C39B H39B 117.8 . . ?
C41B C40B C39B 119.9(7) . . ?
C41B C40B H40B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C40B C41B C42B 120.3(8) . . ?
C40B C41B H41B 119.8 . . ?
C42B C41B H41B 119.8 . . ?
C41B C42B C43B 117.3(8) . . ?
C41B C42B H42B 121.3 . . ?
C43B C42B H42B 121.3 . . ?
C42B C43B C38 125.6(7) . . ?
C42B C43B H43B 117.2 . . ?
C38 C43B H43B 117.2 . . ?
C14 N1 C3 112.39(11) . . ?
C14 N1 In1 112.84(9) . . ?
C3 N1 In1 108.50(9) . . ?
C14 N1 H1 109.6(10) . . ?
C3 N1 H1 109.0(10) . . ?
In1 N1 H1 104.2(10) . . ?
C1 N2 C2 107.41(12) . . ?
C1 N2 C15 110.12(12) . . ?
C2 N2 C15 113.11(12) . . ?
C1 N2 In1 110.81(9) . . ?
C2 N2 In1 108.72(8) . . ?
C15 N2 In1 106.70(8) . . ?
C5 O1 In1 123.57(8) . . ?
In1 Cl1 In1 99.365(13) . 2_665 ?
O1 In1 N1 88.31(4) . . ?
O1 In1 N2 104.24(4) . . ?
N1 In1 N2 77.38(4) . . ?
O1 In1 Cl2 97.05(3) . . ?
N1 In1 Cl2 174.36(3) . . ?
N2 In1 Cl2 99.50(3) . . ?
O1 In1 Cl1 89.54(3) . . ?
N1 In1 Cl1 86.85(3) . . ?
N2 In1 Cl1 158.55(3) . . ?
Cl2 In1 Cl1 94.927(15) . . ?
O1 In1 Cl1 168.54(3) . 2_665 ?
N1 In1 Cl1 85.29(3) . 2_665 ?
N2 In1 Cl1 83.63(3) . 2_665 ?
Cl2 In1 Cl1 89.708(16) . 2_665 ?
Cl1 In1 Cl1 80.636(13) . 2_665 ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 118.9(4) . . ?
C46 C45 C44 121.0(4) . . ?
C50 C45 C44 120.1(4) . . ?
C45 C46 C47 121.9(4) . . ?
C45 C46 H46 119.0 . . ?
C47 C46 H46 119.0 . . ?
C48 C47 C46 119.1(4) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.2(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C49 C50 C45 119.5(4) . . ?
C49 C50 H50 120.3 . . ?
C45 C50 H50 120.3 . . ?

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
N1 C3 C4 C9 110.46(14) . . . . ?
N1 C3 C4 C5 -67.54(16) . . . . ?
C9 C4 C5 O1 -173.79(12) . . . . ?
C3 C4 C5 O1 4.18(19) . . . . ?
C9 C4 C5 C6 6.9(2) . . . . ?
C3 C4 C5 C6 -175.14(12) . . . . ?
O1 C5 C6 C7 174.14(12) . . . . ?
C4 C5 C6 C7 -6.54(19) . . . . ?
O1 C5 C6 C20 -7.4(2) . . . . ?
C4 C5 C6 C20 171.93(12) . . . . ?
C5 C6 C7 C8 1.5(2) . . . . ?
C20 C6 C7 C8 -177.01(13) . . . . ?
C6 C7 C8 C9 3.4(2) . . . . ?
C6 C7 C8 C10 -176.85(13) . . . . ?
C7 C8 C9 C4 -3.2(2) . . . . ?
C10 C8 C9 C4 177.08(13) . . . . ?
C5 C4 C9 C8 -1.9(2) . . . . ?
C3 C4 C9 C8 -179.87(13) . . . . ?
C9 C8 C10 C13 -5.8(2) . . . . ?
C7 C8 C10 C13 174.54(13) . . . . ?
C9 C8 C10 C11 -126.42(15) . . . . ?
C7 C8 C10 C11 53.88(18) . . . . ?
C9 C8 C10 C12 114.22(16) . . . . ?
C7 C8 C10 C12 -65.49(18) . . . . ?
N1 C14 C15 N2 -49.21(16) . . . . ?
C19 C14 C15 N2 -174.59(11) . . . . ?
N1 C14 C15 C16 -176.46(11) . . . . ?
C19 C14 C15 C16 58.16(16) . . . . ?
N2 C15 C16 C17 176.42(13) . . . . ?
C14 C15 C16 C17 -58.27(17) . . . . ?
C15 C16 C17 C18 57.08(17) . . . . ?
C16 C17 C18 C19 -54.49(18) . . . . ?
N1 C14 C19 C18 177.71(12) . . . . ?
C15 C14 C19 C18 -56.87(17) . . . . ?
C17 C18 C19 C14 54.55(18) . . . . ?
C7 C6 C20 C21 0.59(18) . . . . ?
C5 C6 C20 C21 -177.81(12) . . . . ?
C7 C6 C20 C25 -120.02(14) . . . . ?
C5 C6 C20 C25 61.57(16) . . . . ?
C7 C6 C20 C29 119.15(14) . . . . ?
C5 C6 C20 C29 -59.25(17) . . . . ?
C6 C20 C21 C22 178.19(11) . . . . ?
C25 C20 C21 C22 -58.10(15) . . . . ?
C29 C20 C21 C22 58.42(15) . . . . ?
C20 C21 C22 C23 60.27(15) . . . . ?
C20 C21 C22 C28 -60.15(16) . . . . ?
C21 C22 C23 C24 -59.39(15) . . . . ?
C28 C22 C23 C24 61.29(15) . . . . ?
C22 C23 C24 C25 59.40(15) . . . . ?
C22 C23 C24 C26 -60.01(15) . . . . ?
C23 C24 C25 C20 -60.59(15) . . . . ?
C26 C24 C25 C20 59.38(15) . . . . ?
C6 C20 C25 C24 -177.89(11) . . . . ?
C21 C20 C25 C24 58.39(14) . . . . ?
C29 C20 C25 C24 -56.92(15) . . . . ?
C23 C24 C26 C27 59.35(16) . . . . ?
C25 C24 C26 C27 -60.58(16) . . . . ?
C24 C26 C27 C29 60.88(15) . . . . ?
C24 C26 C27 C28 -59.40(15) . . . . ?
C29 C27 C28 C22 -59.93(16) . . . . ?
C26 C27 C28 C22 60.25(15) . . . . ?
C23 C22 C28 C27 -61.52(16) . . . . ?
C21 C22 C28 C27 59.26(16) . . . . ?
C26 C27 C29 C20 -58.94(15) . . . . ?
C28 C27 C29 C20 61.09(15) . . . . ?
C6 C20 C29 C27 179.33(12) . . . . ?
C21 C20 C29 C27 -58.83(15) . . . . ?
C25 C20 C29 C27 56.38(15) . . . . ?
C36 C31 C32 C33 -0.1(2) . . . . ?
C30 C31 C32 C33 179.08(16) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C32 C33 C34 C35 -0.1(2) . . . . ?
C33 C34 C35 C36 -0.1(2) . . . . ?
C34 C35 C36 C31 0.2(2) . . . . ?
C32 C31 C36 C35 -0.1(2) . . . . ?
C30 C31 C36 C35 -179.29(16) . . . . ?
C43 C38 C39 C40 -1.1(10) . . . . ?
C39B C38 C39 C40 -177(5) . . . . ?
C43B C38 C39 C40 5.2(8) . . . . ?
C37B C38 C39 C40 178.2(10) . . . . ?
C37 C38 C39 C40 -178.7(6) . . . . ?
C38 C39 C40 C41 -0.7(10) . . . . ?
C39 C40 C41 C42 1.1(8) . . . . ?
C40 C41 C42 C43 0.3(7) . . . . ?
C41 C42 C43 C38 -2.1(6) . . . . ?
C39 C38 C43 C42 2.5(7) . . . . ?
C39B C38 C43 C42 3.9(11) . . . . ?
C43B C38 C43 C42 -12.9(11) . . . . ?
C37B C38 C43 C42 -177.1(7) . . . . ?
C37 C38 C43 C42 -179.9(4) . . . . ?
C39 C38 C39B C40B -1(3) . . . . ?
C43 C38 C39B C40B -5(2) . . . . ?
C43B C38 C39B C40B 2.1(17) . . . . ?
C37B C38 C39B C40B 176.0(11) . . . . ?
C37 C38 C39B C40B 178.2(12) . . . . ?
C38 C39B C40B C41B 1.6(19) . . . . ?
C39B C40B C41B C42B -3.0(16) . . . . ?
C40B C41B C42B C43B 0.5(16) . . . . ?
C41B C42B C43B C38 3.7(16) . . . . ?
C39 C38 C43B C42B -4.1(11) . . . . ?
C43 C38 C43B C42B 163(2) . . . . ?
C39B C38 C43B C42B -4.8(13) . . . . ?
C37B C38 C43B C42B -179.0(11) . . . . ?
C37 C38 C43B C42B -178.7(8) . . . . ?
C19 C14 N1 C3 -85.86(15) . . . . ?
C15 C14 N1 C3 149.11(12) . . . . ?
C19 C14 N1 In1 151.05(10) . . . . ?
C15 C14 N1 In1 26.01(14) . . . . ?
C4 C3 N1 C14 -59.32(15) . . . . ?
C4 C3 N1 In1 66.17(12) . . . . ?
C14 C15 N2 C1 166.08(11) . . . . ?
C16 C15 N2 C1 -69.72(16) . . . . ?
C14 C15 N2 C2 -73.73(14) . . . . ?
C16 C15 N2 C2 50.46(17) . . . . ?
C14 C15 N2 In1 45.76(13) . . . . ?
C16 C15 N2 In1 169.95(10) . . . . ?
C4 C5 O1 In1 46.15(16) . . . . ?
C6 C5 O1 In1 -134.54(11) . . . . ?
C50 C45 C46 C47 -0.1(7) . . . . ?
C44 C45 C46 C47 179.1(4) . . . . ?
C45 C46 C47 C48 0.7(7) . . . . ?
C46 C47 C48 C49 -1.1(6) . . . . ?
C47 C48 C49 C50 0.9(7) . . . . ?
C48 C49 C50 C45 -0.4(7) . . . . ?
C46 C45 C50 C49 -0.1(6) . . . . ?
C44 C45 C50 C49 -179.2(4) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.076

_shelxl_version_number           2012-9


# start Validation Reply Form
_vrf_PLAT221_shelx               
;
PROBLEM: Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...        6.7 Ratio 
RESPONSE: Due to the thermal motion of the methyl C in a toluene molecule
;
_vrf_PLAT223_shelx               
;
PROBLEM: Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...        8.4 Ratio 
RESPONSE: Due to the thermal motion of a H attached to a methyl C in a toluene molecule
;
# end Validation Reply Form

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_pm131
_database_code_depnum_ccdc_archive 'CCDC 1044040'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H96.50 Cl3 In2 N4.50 O3'
_chemical_formula_weight         1276.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8751(10)
_cell_length_b                   15.9412(12)
_cell_length_c                   16.5097(12)
_cell_angle_alpha                64.991(2)
_cell_angle_beta                 87.640(2)
_cell_angle_gamma                87.658(2)
_cell_volume                     3067.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(1)
_cell_measurement_reflns_used    9206
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      30.11

_exptl_crystal_description       Irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1334
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7956
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex DUO'
_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            173951
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         30.26
_reflns_number_total             18161
_reflns_number_gt                14607
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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)+(0.0376P)²+1.2653P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18161
_refine_ls_number_parameters     683
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.003
_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 -0.04106(14) 0.34990(13) 0.84661(12) 0.0134(3) Uani 1 1 d U . .
C2 C -0.09736(14) 0.43391(13) 0.82972(12) 0.0143(4) Uani 1 1 d U . .
C3 C -0.18356(14) 0.43017(13) 0.88561(13) 0.0157(4) Uani 1 1 d U . .
H3 H -0.2196 0.4852 0.8758 0.019 Uiso 1 1 calc R . .
C4 C -0.21871(14) 0.34875(13) 0.95528(13) 0.0152(4) Uani 1 1 d U . .
C5 C -0.16689(14) 0.26653(13) 0.96493(13) 0.0150(4) Uani 1 1 d U . .
H5 H -0.1908 0.2105 1.0080 0.018 Uiso 1 1 calc R . .
C6 C -0.08050(14) 0.26627(13) 0.91171(12) 0.0135(3) Uani 1 1 d U . .
C7 C -0.02801(14) 0.17528(12) 0.92407(13) 0.0138(3) Uani 1 1 d U . .
H7A H -0.0698 0.1247 0.9650 0.017 Uiso 1 1 calc R . .
H7B H -0.0236 0.1711 0.8671 0.017 Uiso 1 1 calc R . .
C8 C 0.13513(17) 0.37567(14) 0.98111(14) 0.0217(4) Uani 1 1 d U . .
H8A H 0.1467 0.3909 1.0304 0.032 Uiso 1 1 calc R . .
H8B H 0.0636 0.3603 0.9821 0.032 Uiso 1 1 calc R . .
H8C H 0.1511 0.4279 0.9260 0.032 Uiso 1 1 calc R . .
C9 C 0.31259(17) 0.31761(16) 0.99571(15) 0.0251(5) Uani 1 1 d U . .
H9A H 0.3310 0.3732 0.9446 0.038 Uiso 1 1 calc R . .
H9B H 0.3580 0.2675 0.9979 0.038 Uiso 1 1 calc R . .
H9C H 0.3193 0.3266 1.0492 0.038 Uiso 1 1 calc R . .
C10 C -0.30917(16) 0.34686(14) 1.01938(14) 0.0206(4) Uani 1 1 d U . .
C11 C -0.3976(2) 0.2920(2) 1.0079(2) 0.0486(8) Uani 1 1 d U . .
H11A H -0.4242 0.3237 0.9488 0.073 Uiso 1 1 calc R . .
H11B H -0.4523 0.2863 1.0511 0.073 Uiso 1 1 calc R . .
H11C H -0.3720 0.2314 1.0166 0.073 Uiso 1 1 calc R . .
C12 C -0.3517(2) 0.44359(16) 1.00128(18) 0.0407(7) Uani 1 1 d U . .
H12A H -0.2973 0.4796 1.0077 0.061 Uiso 1 1 calc R . .
H12B H -0.4075 0.4392 1.0432 0.061 Uiso 1 1 calc R . .
H12C H -0.3771 0.4729 0.9416 0.061 Uiso 1 1 calc R . .
C13 C -0.2725(2) 0.2999(2) 1.11553(16) 0.0453(8) Uani 1 1 d U . .
H13A H -0.2479 0.2380 1.1282 0.068 Uiso 1 1 calc R . .
H13B H -0.3295 0.2976 1.1558 0.068 Uiso 1 1 calc R . .
H13C H -0.2173 0.3344 1.1231 0.068 Uiso 1 1 calc R . .
C14 C 0.07661(15) 0.16633(13) 1.04979(12) 0.0161(4) Uani 1 1 d U . .
H14 H 0.0181 0.2069 1.0517 0.019 Uiso 1 1 calc R . .
C15 C 0.17566(15) 0.20658(14) 1.06593(13) 0.0173(4) Uani 1 1 d U . .
H15 H 0.2327 0.1618 1.0721 0.021 Uiso 1 1 calc R . .
C16 C 0.05763(17) 0.07032(14) 1.12454(14) 0.0214(4) Uani 1 1 d U . .
H16A H -0.0055 0.0461 1.1134 0.026 Uiso 1 1 calc R . .
H16B H 0.1150 0.0286 1.1252 0.026 Uiso 1 1 calc R . .
C17 C 0.16192(17) 0.21373(15) 1.15540(13) 0.0211(4) Uani 1 1 d U . .
H17A H 0.2242 0.2386 1.1671 0.025 Uiso 1 1 calc R . .
H17B H 0.1042 0.2560 1.1521 0.025 Uiso 1 1 calc R . .
C18 C 0.04748(19) 0.07472(17) 1.21518(14) 0.0289(5) Uani 1 1 d U . .
H18A H -0.0149 0.1101 1.2170 0.035 Uiso 1 1 calc R . .
H18B H 0.0409 0.0126 1.2621 0.035 Uiso 1 1 calc R . .
C19 C 0.14127(18) 0.11931(16) 1.23203(15) 0.0263(5) Uani 1 1 d U . .
H19A H 0.2020 0.0790 1.2392 0.032 Uiso 1 1 calc R . .
H19B H 0.1296 0.1266 1.2871 0.032 Uiso 1 1 calc R . .
C20 C -0.06646(15) 0.52469(13) 0.75123(13) 0.0177(4) Uani 1 1 d U . .
C21 C 0.04336(16) 0.55470(14) 0.76176(16) 0.0261(5) Uani 1 1 d U . .
H21A H 0.0442 0.5651 0.8155 0.031 Uiso 1 1 calc R . .
H21B H 0.0938 0.5057 0.7678 0.031 Uiso 1 1 calc R . .
C22 C -0.14227(15) 0.60583(13) 0.74186(13) 0.0170(4) Uani 1 1 d U . .
H22A H -0.2123 0.5897 0.7354 0.020 Uiso 1 1 calc R . .
H22B H -0.1414 0.6161 0.7957 0.020 Uiso 1 1 calc R . .
C23 C -0.11288(16) 0.69546(14) 0.66066(15) 0.0238(5) Uani 1 1 d U . .
H23 H -0.1628 0.7451 0.6566 0.029 Uiso 1 1 calc R . .
C24 C -0.00353(17) 0.72285(15) 0.67238(18) 0.0340(6) Uani 1 1 d U . .
H24A H 0.0157 0.7794 0.6215 0.041 Uiso 1 1 calc R . .
H24B H -0.0023 0.7338 0.7258 0.041 Uiso 1 1 calc R . .
C25 C 0.07346(18) 0.64407(16) 0.6801(2) 0.0405(7) Uani 1 1 d U . .
H25 H 0.1436 0.6610 0.6876 0.049 Uiso 1 1 calc R . .
C26 C -0.0367(2) 0.60241(17) 0.58260(16) 0.0408(7) Uani 1 1 d U . .
H26 H -0.0371 0.5929 0.5277 0.049 Uiso 1 1 calc R . .
C27 C 0.0722(2) 0.62808(18) 0.59612(19) 0.0532(10) Uani 1 1 d U . .
H27A H 0.1214 0.5786 0.6009 0.064 Uiso 1 1 calc R . .
H27B H 0.0931 0.6838 0.5449 0.064 Uiso 1 1 calc R . .
C28 C -0.1154(2) 0.68086(16) 0.57565(15) 0.0344(6) Uani 1 1 d U . .
H28A H -0.0974 0.7376 0.5244 0.041 Uiso 1 1 calc R . .
H28B H -0.1848 0.6644 0.5678 0.041 Uiso 1 1 calc R . .
C29 C -0.06862(19) 0.51274(15) 0.66319(14) 0.0268(5) Uani 1 1 d U . .
H29A H -0.0214 0.4624 0.6667 0.032 Uiso 1 1 calc R . .
H29B H -0.1381 0.4968 0.6549 0.032 Uiso 1 1 calc R . .
C30 C 0.35067(14) 0.18056(13) 0.56923(12) 0.0135(3) Uani 1 1 d U . .
C31 C 0.39838(15) 0.26381(13) 0.55651(13) 0.0158(4) Uani 1 1 d U . .
C32 C 0.39515(16) 0.30146(13) 0.62669(13) 0.0173(4) Uani 1 1 d U . .
H32A H 0.4399 0.3544 0.6061 0.021 Uiso 1 1 calc R . .
H32B H 0.3248 0.3238 0.6308 0.021 Uiso 1 1 calc R . .
C33 C 0.51268(16) 0.00583(15) 0.74531(15) 0.0232(4) Uani 1 1 d U . .
H33A H 0.5801 -0.0239 0.7590 0.035 Uiso 1 1 calc R . .
H33B H 0.5148 0.0555 0.6864 0.035 Uiso 1 1 calc R . .
H33C H 0.4627 -0.0383 0.7477 0.035 Uiso 1 1 calc R . .
C34 C 0.47864(18) -0.03526(16) 0.90086(16) 0.0299(5) Uani 1 1 d U . .
H34A H 0.4280 -0.0783 0.9019 0.045 Uiso 1 1 calc R . .
H34B H 0.4597 -0.0127 0.9450 0.045 Uiso 1 1 calc R . .
H34C H 0.5458 -0.0657 0.9137 0.045 Uiso 1 1 calc R . .
C35 C 0.44090(15) 0.32053(13) 0.47292(13) 0.0173(4) Uani 1 1 d U . .
H35 H 0.4741 0.3738 0.4665 0.021 Uiso 1 1 calc R . .
C36 C 0.43578(15) 0.30087(13) 0.39902(13) 0.0153(4) Uani 1 1 d U . .
C37 C 0.38974(14) 0.21747(13) 0.41300(13) 0.0141(3) Uani 1 1 d U . .
H37 H 0.3865 0.2022 0.3647 0.017 Uiso 1 1 calc R . .
C38 C 0.34839(14) 0.15592(12) 0.49581(12) 0.0123(3) Uani 1 1 d U . .
C39 C 0.48174(15) 0.36803(13) 0.30816(13) 0.0176(4) Uani 1 1 d U . .
C40 C 0.43951(17) 0.46733(14) 0.28420(15) 0.0240(4) Uani 1 1 d U . .
H40A H 0.3650 0.4683 0.2834 0.036 Uiso 1 1 calc R . .
H40B H 0.4664 0.5081 0.2263 0.036 Uiso 1 1 calc R . .
H40C H 0.4609 0.4875 0.3280 0.036 Uiso 1 1 calc R . .
C41 C 0.60076(16) 0.36895(14) 0.31263(15) 0.0220(4) Uani 1 1 d U . .
H41A H 0.6185 0.3869 0.3589 0.033 Uiso 1 1 calc R . .
H41B H 0.6286 0.4123 0.2562 0.033 Uiso 1 1 calc R . .
H41C H 0.6294 0.3082 0.3256 0.033 Uiso 1 1 calc R . .
C42 C 0.45446(17) 0.34057(14) 0.23315(14) 0.0215(4) Uani 1 1 d U . .
H42A H 0.4840 0.2803 0.2452 0.032 Uiso 1 1 calc R . .
H42B H 0.4821 0.3849 0.1771 0.032 Uiso 1 1 calc R . .
H42C H 0.3803 0.3394 0.2302 0.032 Uiso 1 1 calc R . .
C43 C 0.55439(15) 0.11546(15) 0.80903(15) 0.0216(4) Uani 1 1 d U . .
H43 H 0.5359 0.1280 0.8611 0.026 Uiso 1 1 calc R . .
C44 C 0.53857(15) 0.20698(15) 0.72619(16) 0.0223(4) Uani 1 1 d U . .
H44 H 0.5613 0.1982 0.6728 0.027 Uiso 1 1 calc R . .
C45 C 0.67017(17) 0.08598(18) 0.81656(19) 0.0312(5) Uani 1 1 d U . .
H45A H 0.6798 0.0281 0.8691 0.037 Uiso 1 1 calc R . .
H45B H 0.6930 0.0762 0.7644 0.037 Uiso 1 1 calc R . .
C46 C 0.6046(2) 0.28139(19) 0.7332(3) 0.0484(8) Uani 1 1 d U . .
H46A H 0.5804 0.2923 0.7844 0.058 Uiso 1 1 calc R . .
H46B H 0.5960 0.3389 0.6801 0.058 Uiso 1 1 calc R . .
C47 C 0.7353(2) 0.1606(2) 0.8235(3) 0.0545(9) Uani 1 1 d U . .
H47A H 0.7150 0.1677 0.8775 0.065 Uiso 1 1 calc R . .
H47B H 0.8081 0.1416 0.8274 0.065 Uiso 1 1 calc R . .
C48 C 0.7208(2) 0.2525(2) 0.7431(3) 0.0706(12) Uani 1 1 d U . .
H48A H 0.7470 0.2472 0.6895 0.085 Uiso 1 1 calc R . .
H48B H 0.7598 0.2995 0.7504 0.085 Uiso 1 1 calc R . .
C49 C 0.36583(14) -0.01638(12) 0.58047(13) 0.0146(4) Uani 1 1 d U . .
H49A H 0.4386 -0.0129 0.5619 0.018 Uiso 1 1 calc R . .
H49B H 0.3607 -0.0090 0.6359 0.018 Uiso 1 1 calc R . .
C50 C 0.30389(14) 0.06315(12) 0.50825(12) 0.0121(3) Uani 1 1 d U . .
C51 C 0.31275(15) 0.04699(13) 0.42256(13) 0.0151(4) Uani 1 1 d U . .
H51A H 0.3850 0.0505 0.4026 0.018 Uiso 1 1 calc R . .
H51B H 0.2737 0.0953 0.3758 0.018 Uiso 1 1 calc R . .
C52 C 0.27099(15) -0.04843(13) 0.43859(14) 0.0171(4) Uani 1 1 d U . .
H52 H 0.2770 -0.0562 0.3828 0.020 Uiso 1 1 calc R . .
C53 C 0.33519(16) -0.12493(14) 0.51014(14) 0.0195(4) Uani 1 1 d U . .
H53A H 0.4074 -0.1221 0.4902 0.023 Uiso 1 1 calc R . .
H53B H 0.3096 -0.1851 0.5205 0.023 Uiso 1 1 calc R . .
C54 C 0.32611(16) -0.11131(13) 0.59694(14) 0.0180(4) Uani 1 1 d U . .
H54 H 0.3674 -0.1597 0.6431 0.022 Uiso 1 1 calc R . .
C55 C 0.21155(16) -0.11679(13) 0.62900(14) 0.0198(4) Uani 1 1 d U . .
H55A H 0.1854 -0.1773 0.6414 0.024 Uiso 1 1 calc R . .
H55B H 0.2059 -0.1080 0.6837 0.024 Uiso 1 1 calc R . .
C56 C 0.18716(14) 0.05478(13) 0.53818(13) 0.0146(4) Uani 1 1 d U . .
H56A H 0.1785 0.0648 0.5921 0.018 Uiso 1 1 calc R . .
H56B H 0.1465 0.1022 0.4919 0.018 Uiso 1 1 calc R . .
C57 C 0.15645(15) -0.05565(14) 0.47005(14) 0.0180(4) Uani 1 1 d U . .
H57A H 0.1147 -0.0090 0.4242 0.022 Uiso 1 1 calc R . .
H57B H 0.1311 -0.1161 0.4809 0.022 Uiso 1 1 calc R . .
C58 C 0.14705(15) -0.04140(13) 0.55611(13) 0.0168(4) Uani 1 1 d U . .
H58 H 0.0740 -0.0454 0.5761 0.020 Uiso 1 1 calc R . .
C59 C 0.12372(17) 0.24456(16) 0.68660(14) 0.0237(4) Uani 1 1 d U . .
H59A H 0.1687 0.2600 0.6340 0.028 Uiso 1 1 calc R . .
H59B H 0.0867 0.3007 0.6818 0.028 Uiso 1 1 calc R . .
C60 C 0.0460(2) 0.1733(3) 0.69064(18) 0.0493(8) Uani 1 1 d U . .
H60A H 0.0054 0.1982 0.6377 0.074 Uiso 1 1 calc R . .
H60B H 0.0008 0.1587 0.7423 0.074 Uiso 1 1 calc R . .
H60C H 0.0826 0.1182 0.6945 0.074 Uiso 1 1 calc R . .
N1 N 0.07890(12) 0.16554(11) 0.95992(11) 0.0136(3) Uani 1 1 d U . .
H1 H 0.1050 0.1091 0.9668 0.016 Uiso 1 1 calc R . .
N2 N 0.20318(13) 0.29519(11) 0.98871(11) 0.0158(3) Uani 1 1 d U . .
N3 N 0.42686(12) 0.23598(11) 0.71847(11) 0.0161(3) Uani 1 1 d U . .
H3A H 0.4168 0.2678 0.7529 0.019 Uiso 1 1 calc R . .
N4 N 0.48239(13) 0.04322(12) 0.81139(12) 0.0179(3) Uani 1 1 d U . .
O1 O 0.04751(10) 0.34938(9) 0.80097(9) 0.0160(3) Uani 1 1 d U . .
O2 O 0.18611(10) 0.20886(9) 0.76586(9) 0.0145(3) Uani 1 1 d U . .
O3 O 0.30590(10) 0.12539(9) 0.64791(9) 0.0149(3) Uani 1 1 d U . .
Cl1 Cl 0.32730(4) 0.14146(4) 0.92386(3) 0.02112(10) Uani 1 1 d U . .
Cl2 Cl 0.30144(4) 0.39535(3) 0.77170(3) 0.01867(9) Uani 1 1 d U . .
Cl3 Cl 0.22504(4) -0.02643(4) 0.85090(4) 0.02619(11) Uani 1 1 d U . .
In1 In 0.181992(10) 0.273433(9) 0.856360(8) 0.01188(3) Uani 1 1 d U . .
In2 In 0.316482(10) 0.116963(9) 0.775244(9) 0.01269(3) Uani 1 1 d U . .
C62 C 0.2997(5) 0.5196(4) 0.5030(3) 0.0355(11) Uani 0.50 1 d PU . .
C61 C 0.2071(5) 0.4751(4) 0.5239(4) 0.0495(15) Uani 0.50 1 d PU . .
H61A H 0.2100 0.4257 0.5052 0.074 Uiso 0.50 1 calc PR . .
H61B H 0.1520 0.5182 0.4939 0.074 Uiso 0.50 1 calc PR . .
H61C H 0.1942 0.4503 0.5873 0.074 Uiso 0.50 1 calc PR . .
N5 N 0.3761(7) 0.5500(6) 0.4832(5) 0.094(2) Uiso 0.50 1 d PU . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.342(2) . ?
C1 C6 1.410(3) . ?
C1 C2 1.421(2) . ?
C2 C3 1.400(3) . ?
C2 C20 1.533(3) . ?
C3 C4 1.398(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(3) . ?
C4 C10 1.534(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(2) . ?
C7 N1 1.497(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.487(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N2 1.488(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C12 1.524(3) . ?
C10 C13 1.527(3) . ?
C10 C11 1.529(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 N1 1.488(2) . ?
C14 C16 1.528(3) . ?
C14 C15 1.532(3) . ?
C14 H14 0.9800 . ?
C15 N2 1.492(2) . ?
C15 C17 1.532(3) . ?
C15 H15 0.9800 . ?
C16 C18 1.528(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C19 1.527(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.518(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C29 1.545(3) . ?
C20 C22 1.546(3) . ?
C20 C21 1.550(3) . ?
C21 C25 1.541(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.538(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.518(3) . ?
C23 C24 1.534(3) . ?
C23 H23 0.9800 . ?
C24 C25 1.533(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C27 1.513(5) . ?
C25 H25 0.9800 . ?
C26 C27 1.528(5) . ?
C26 C29 1.542(3) . ?
C26 C28 1.546(3) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O3 1.344(2) . ?
C30 C31 1.415(3) . ?
C30 C38 1.425(3) . ?
C31 C35 1.395(3) . ?
C31 C32 1.512(3) . ?
C32 N3 1.494(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N4 1.481(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N4 1.478(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(3) . ?
C36 C39 1.539(3) . ?
C37 C38 1.401(3) . ?
C37 H37 0.9300 . ?
C38 C50 1.536(2) . ?
C39 C42 1.535(3) . ?
C39 C41 1.538(3) . ?
C39 C40 1.541(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N4 1.495(3) . ?
C43 C44 1.534(3) . ?
C43 C45 1.538(3) . ?
C43 H43 0.9800 . ?
C44 N3 1.486(2) . ?
C44 C46 1.533(3) . ?
C44 H44 0.9800 . ?
C45 C47 1.528(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C48 1.541(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.516(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C54 1.526(3) . ?
C49 C50 1.544(2) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.541(3) . ?
C50 C56 1.556(2) . ?
C51 C52 1.545(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.532(3) . ?
C52 C57 1.536(3) . ?
C52 H52 0.9800 . ?
C53 C54 1.537(3) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.540(3) . ?
C54 H54 0.9800 . ?
C55 C58 1.536(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C58 1.541(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.530(3) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58 0.9800 . ?
C59 O2 1.449(2) . ?
C59 C60 1.523(4) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
N1 In1 2.2708(16) . ?
N1 H1 0.9100 . ?
N2 In1 2.3806(17) . ?
N3 In2 2.2594(16) . ?
N3 H3A 0.9100 . ?
N4 In2 2.3680(16) . ?
O1 In1 2.0792(13) . ?
O2 In1 2.1411(13) . ?
O2 In2 2.1486(13) . ?
O3 In2 2.0590(13) . ?
Cl1 In2 2.6523(5) . ?
Cl1 In1 2.6525(5) . ?
Cl2 In1 2.4221(5) . ?
Cl3 In2 2.4200(5) . ?
C62 N5 1.090(9) . ?
C62 C61 1.368(8) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?

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 C6 120.22(16) . . ?
O1 C1 C2 120.97(17) . . ?
C6 C1 C2 118.81(16) . . ?
C3 C2 C1 117.65(17) . . ?
C3 C2 C20 121.39(16) . . ?
C1 C2 C20 120.93(16) . . ?
C4 C3 C2 124.02(17) . . ?
C4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C5 C4 C3 116.65(17) . . ?
C5 C4 C10 120.12(17) . . ?
C3 C4 C10 123.24(17) . . ?
C6 C5 C4 121.63(17) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 120.79(17) . . ?
C5 C6 C7 119.55(17) . . ?
C1 C6 C7 119.66(16) . . ?
N1 C7 C6 111.85(15) . . ?
N1 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
N1 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C13 108.9(2) . . ?
C12 C10 C11 107.9(2) . . ?
C13 C10 C11 109.2(2) . . ?
C12 C10 C4 112.30(17) . . ?
C13 C10 C4 109.39(17) . . ?
C11 C10 C4 109.05(19) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C16 111.98(16) . . ?
N1 C14 C15 111.80(15) . . ?
C16 C14 C15 110.67(16) . . ?
N1 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C15 C14 H14 107.4 . . ?
N2 C15 C17 114.33(16) . . ?
N2 C15 C14 111.86(15) . . ?
C17 C15 C14 108.16(16) . . ?
N2 C15 H15 107.4 . . ?
C17 C15 H15 107.4 . . ?
C14 C15 H15 107.4 . . ?
C18 C16 C14 110.71(18) . . ?
C18 C16 H16A 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C19 C17 C15 111.30(17) . . ?
C19 C17 H17A 109.4 . . ?
C15 C17 H17A 109.4 . . ?
C19 C17 H17B 109.4 . . ?
C15 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C16 111.20(19) . . ?
C19 C18 H18A 109.4 . . ?
C16 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C16 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C17 111.71(18) . . ?
C18 C19 H19A 109.3 . . ?
C17 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C17 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C2 C20 C29 109.34(17) . . ?
C2 C20 C22 112.15(15) . . ?
C29 C20 C22 107.34(16) . . ?
C2 C20 C21 112.06(16) . . ?
C29 C20 C21 109.19(18) . . ?
C22 C20 C21 106.61(16) . . ?
C25 C21 C20 110.62(19) . . ?
C25 C21 H21A 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C25 C21 H21B 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C20 111.57(16) . . ?
C23 C22 H22A 109.3 . . ?
C20 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C20 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C28 C23 C24 109.9(2) . . ?
C28 C23 C22 109.91(18) . . ?
C24 C23 C22 109.33(18) . . ?
C28 C23 H23 109.2 . . ?
C24 C23 H23 109.2 . . ?
C22 C23 H23 109.2 . . ?
C25 C24 C23 108.7(2) . . ?
C25 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
C27 C25 C24 109.8(2) . . ?
C27 C25 C21 109.7(2) . . ?
C24 C25 C21 109.78(19) . . ?
C27 C25 H25 109.2 . . ?
C24 C25 H25 109.2 . . ?
C21 C25 H25 109.2 . . ?
C27 C26 C29 109.5(2) . . ?
C27 C26 C28 109.8(2) . . ?
C29 C26 C28 108.77(19) . . ?
C27 C26 H26 109.6 . . ?
C29 C26 H26 109.6 . . ?
C28 C26 H26 109.6 . . ?
C25 C27 C26 110.1(2) . . ?
C25 C27 H27A 109.6 . . ?
C26 C27 H27A 109.6 . . ?
C25 C27 H27B 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C23 C28 C26 108.9(2) . . ?
C23 C28 H28A 109.9 . . ?
C26 C28 H28A 109.9 . . ?
C23 C28 H28B 109.9 . . ?
C26 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C26 C29 C20 110.9(2) . . ?
C26 C29 H29A 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C20 C29 H29B 109.5 . . ?
H29A C29 H29B 108.0 . . ?
O3 C30 C31 121.80(17) . . ?
O3 C30 C38 119.37(16) . . ?
C31 C30 C38 118.81(17) . . ?
C35 C31 C30 119.90(18) . . ?
C35 C31 C32 116.66(17) . . ?
C30 C31 C32 123.05(17) . . ?
N3 C32 C31 116.68(16) . . ?
N3 C32 H32A 108.1 . . ?
C31 C32 H32A 108.1 . . ?
N3 C32 H32B 108.1 . . ?
C31 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 122.81(18) . . ?
C36 C35 H35 118.6 . . ?
C31 C35 H35 118.6 . . ?
C35 C36 C37 116.57(17) . . ?
C35 C36 C39 119.98(17) . . ?
C37 C36 C39 123.43(17) . . ?
C38 C37 C36 123.55(18) . . ?
C38 C37 H37 118.2 . . ?
C36 C37 H37 118.2 . . ?
C37 C38 C30 118.26(17) . . ?
C37 C38 C50 121.20(16) . . ?
C30 C38 C50 120.52(16) . . ?
C42 C39 C41 108.89(17) . . ?
C42 C39 C36 111.46(16) . . ?
C41 C39 C36 110.02(16) . . ?
C42 C39 C40 108.42(17) . . ?
C41 C39 C40 107.68(17) . . ?
C36 C39 C40 110.27(16) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 111.73(16) . . ?
N4 C43 C45 114.65(17) . . ?
C44 C43 C45 109.91(19) . . ?
N4 C43 H43 106.7 . . ?
C44 C43 H43 106.7 . . ?
C45 C43 H43 106.7 . . ?
N3 C44 C46 110.44(18) . . ?
N3 C44 C43 110.24(17) . . ?
C46 C44 C43 109.3(2) . . ?
N3 C44 H44 108.9 . . ?
C46 C44 H44 108.9 . . ?
C43 C44 H44 108.9 . . ?
C47 C45 C43 110.22(19) . . ?
C47 C45 H45A 109.6 . . ?
C43 C45 H45A 109.6 . . ?
C47 C45 H45B 109.6 . . ?
C43 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C44 C46 C48 111.7(2) . . ?
C44 C46 H46A 109.3 . . ?
C48 C46 H46A 109.3 . . ?
C44 C46 H46B 109.3 . . ?
C48 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C45 111.1(2) . . ?
C48 C47 H47A 109.4 . . ?
C45 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C45 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 C46 110.0(3) . . ?
C47 C48 H48A 109.7 . . ?
C46 C48 H48A 109.7 . . ?
C47 C48 H48B 109.7 . . ?
C46 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 112.12(15) . . ?
C54 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
C54 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C38 C50 C51 112.89(15) . . ?
C38 C50 C49 108.87(15) . . ?
C51 C50 C49 107.02(15) . . ?
C38 C50 C56 112.35(14) . . ?
C51 C50 C56 107.11(15) . . ?
C49 C50 C56 108.36(15) . . ?
C50 C51 C52 111.39(15) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C57 109.24(16) . . ?
C53 C52 C51 109.38(16) . . ?
C57 C52 C51 110.35(16) . . ?
C53 C52 H52 109.3 . . ?
C57 C52 H52 109.3 . . ?
C51 C52 H52 109.3 . . ?
C52 C53 C54 108.77(16) . . ?
C52 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
C52 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C49 C54 C53 109.94(17) . . ?
C49 C54 C55 108.54(16) . . ?
C53 C54 C55 109.90(17) . . ?
C49 C54 H54 109.5 . . ?
C53 C54 H54 109.5 . . ?
C55 C54 H54 109.5 . . ?
C58 C55 C54 109.31(16) . . ?
C58 C55 H55A 109.8 . . ?
C54 C55 H55A 109.8 . . ?
C58 C55 H55B 109.8 . . ?
C54 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C58 C56 C50 110.98(15) . . ?
C58 C56 H56A 109.4 . . ?
C50 C56 H56A 109.4 . . ?
C58 C56 H56B 109.4 . . ?
C50 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C58 C57 C52 109.10(16) . . ?
C58 C57 H57A 109.9 . . ?
C52 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
C52 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
C57 C58 C55 109.54(16) . . ?
C57 C58 C56 109.49(16) . . ?
C55 C58 C56 109.69(16) . . ?
C57 C58 H58 109.4 . . ?
C55 C58 H58 109.4 . . ?
C56 C58 H58 109.4 . . ?
O2 C59 C60 110.71(19) . . ?
O2 C59 H59A 109.5 . . ?
C60 C59 H59A 109.5 . . ?
O2 C59 H59B 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C14 N1 C7 111.76(14) . . ?
C14 N1 In1 114.53(11) . . ?
C7 N1 In1 109.13(11) . . ?
C14 N1 H1 107.0 . . ?
C7 N1 H1 107.0 . . ?
In1 N1 H1 107.0 . . ?
C8 N2 C9 108.35(16) . . ?
C8 N2 C15 114.15(16) . . ?
C9 N2 C15 109.66(16) . . ?
C8 N2 In1 106.75(12) . . ?
C9 N2 In1 110.83(12) . . ?
C15 N2 In1 107.07(11) . . ?
C44 N3 C32 114.87(16) . . ?
C44 N3 In2 114.06(12) . . ?
C32 N3 In2 109.88(11) . . ?
C44 N3 H3A 105.7 . . ?
C32 N3 H3A 105.7 . . ?
In2 N3 H3A 105.7 . . ?
C34 N4 C33 107.90(17) . . ?
C34 N4 C43 111.13(17) . . ?
C33 N4 C43 112.59(17) . . ?
C34 N4 In2 110.42(13) . . ?
C33 N4 In2 108.58(12) . . ?
C43 N4 In2 106.22(11) . . ?
C1 O1 In1 125.23(11) . . ?
C59 O2 In1 121.43(11) . . ?
C59 O2 In2 119.75(11) . . ?
In1 O2 In2 116.42(6) . . ?
C30 O3 In2 132.52(12) . . ?
In2 Cl1 In1 86.835(15) . . ?
O1 In1 O2 92.04(5) . . ?
O1 In1 N1 87.86(5) . . ?
O2 In1 N1 94.42(5) . . ?
O1 In1 N2 104.55(5) . . ?
O2 In1 N2 160.35(5) . . ?
N1 In1 N2 76.07(6) . . ?
O1 In1 Cl2 95.91(4) . . ?
O2 In1 Cl2 96.74(4) . . ?
N1 In1 Cl2 168.08(4) . . ?
N2 In1 Cl2 92.03(4) . . ?
O1 In1 Cl1 165.13(4) . . ?
O2 In1 Cl1 77.31(4) . . ?
N1 In1 Cl1 82.72(4) . . ?
N2 In1 Cl1 84.37(4) . . ?
Cl2 In1 Cl1 95.638(18) . . ?
O3 In2 O2 95.59(5) . . ?
O3 In2 N3 87.88(6) . . ?
O2 In2 N3 91.83(5) . . ?
O3 In2 N4 99.38(6) . . ?
O2 In2 N4 160.64(5) . . ?
N3 In2 N4 76.60(6) . . ?
O3 In2 Cl3 96.56(4) . . ?
O2 In2 Cl3 97.02(4) . . ?
N3 In2 Cl3 169.65(4) . . ?
N4 In2 Cl3 93.42(4) . . ?
O3 In2 Cl1 168.94(4) . . ?
O2 In2 Cl1 77.19(4) . . ?
N3 In2 Cl1 84.02(4) . . ?
N4 In2 Cl1 86.09(4) . . ?
Cl3 In2 Cl1 92.682(19) . . ?
N5 C62 C61 173.9(8) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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 -174.11(17) . . . . ?
C6 C1 C2 C3 6.7(3) . . . . ?
O1 C1 C2 C20 7.7(3) . . . . ?
C6 C1 C2 C20 -171.53(18) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C20 C2 C3 C4 176.59(19) . . . . ?
C2 C3 C4 C5 -3.8(3) . . . . ?
C2 C3 C4 C10 176.14(19) . . . . ?
C3 C4 C5 C6 4.1(3) . . . . ?
C10 C4 C5 C6 -175.85(19) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C4 C5 C6 C7 -179.24(17) . . . . ?
O1 C1 C6 C5 174.26(17) . . . . ?
C2 C1 C6 C5 -6.5(3) . . . . ?
O1 C1 C6 C7 -5.5(3) . . . . ?
C2 C1 C6 C7 173.74(17) . . . . ?
C5 C6 C7 N1 -113.00(19) . . . . ?
C1 C6 C7 N1 66.8(2) . . . . ?
C5 C4 C10 C12 176.9(2) . . . . ?
C3 C4 C10 C12 -3.0(3) . . . . ?
C5 C4 C10 C13 55.9(3) . . . . ?
C3 C4 C10 C13 -124.0(2) . . . . ?
C5 C4 C10 C11 -63.6(3) . . . . ?
C3 C4 C10 C11 116.5(2) . . . . ?
N1 C14 C15 N2 47.6(2) . . . . ?
C16 C14 C15 N2 173.17(16) . . . . ?
N1 C14 C15 C17 174.39(15) . . . . ?
C16 C14 C15 C17 -60.0(2) . . . . ?
N1 C14 C16 C18 -175.70(17) . . . . ?
C15 C14 C16 C18 58.8(2) . . . . ?
N2 C15 C17 C19 -176.10(17) . . . . ?
C14 C15 C17 C19 58.6(2) . . . . ?
C14 C16 C18 C19 -54.7(2) . . . . ?
C16 C18 C19 C17 53.4(3) . . . . ?
C15 C17 C19 C18 -56.2(3) . . . . ?
C3 C2 C20 C29 -120.7(2) . . . . ?
C1 C2 C20 C29 57.4(2) . . . . ?
C3 C2 C20 C22 -1.7(3) . . . . ?
C1 C2 C20 C22 176.38(18) . . . . ?
C3 C2 C20 C21 118.1(2) . . . . ?
C1 C2 C20 C21 -63.8(2) . . . . ?
C2 C20 C21 C25 177.86(19) . . . . ?
C29 C20 C21 C25 56.6(2) . . . . ?
C22 C20 C21 C25 -59.1(2) . . . . ?
C2 C20 C22 C23 -177.71(17) . . . . ?
C29 C20 C22 C23 -57.6(2) . . . . ?
C21 C20 C22 C23 59.3(2) . . . . ?
C20 C22 C23 C28 59.8(2) . . . . ?
C20 C22 C23 C24 -61.0(2) . . . . ?
C28 C23 C24 C25 -61.1(2) . . . . ?
C22 C23 C24 C25 59.6(3) . . . . ?
C23 C24 C25 C27 60.3(3) . . . . ?
C23 C24 C25 C21 -60.3(3) . . . . ?
C20 C21 C25 C27 -59.2(2) . . . . ?
C20 C21 C25 C24 61.4(3) . . . . ?
C24 C25 C27 C26 -59.8(2) . . . . ?
C21 C25 C27 C26 60.9(2) . . . . ?
C29 C26 C27 C25 -60.4(2) . . . . ?
C28 C26 C27 C25 58.9(2) . . . . ?
C24 C23 C28 C26 60.3(2) . . . . ?
C22 C23 C28 C26 -60.0(3) . . . . ?
C27 C26 C28 C23 -58.9(3) . . . . ?
C29 C26 C28 C23 60.9(3) . . . . ?
C27 C26 C29 C20 58.5(2) . . . . ?
C28 C26 C29 C20 -61.4(3) . . . . ?
C2 C20 C29 C26 -179.36(18) . . . . ?
C22 C20 C29 C26 58.8(2) . . . . ?
C21 C20 C29 C26 -56.4(2) . . . . ?
O3 C30 C31 C35 -177.89(17) . . . . ?
C38 C30 C31 C35 0.8(3) . . . . ?
O3 C30 C31 C32 -5.3(3) . . . . ?
C38 C30 C31 C32 173.36(17) . . . . ?
C35 C31 C32 N3 -136.21(18) . . . . ?
C30 C31 C32 N3 51.0(3) . . . . ?
C30 C31 C35 C36 2.3(3) . . . . ?
C32 C31 C35 C36 -170.76(18) . . . . ?
C31 C35 C36 C37 -3.2(3) . . . . ?
C31 C35 C36 C39 178.28(18) . . . . ?
C35 C36 C37 C38 1.1(3) . . . . ?
C39 C36 C37 C38 179.60(17) . . . . ?
C36 C37 C38 C30 1.8(3) . . . . ?
C36 C37 C38 C50 -176.84(17) . . . . ?
O3 C30 C38 C37 176.02(16) . . . . ?
C31 C30 C38 C37 -2.7(3) . . . . ?
O3 C30 C38 C50 -5.3(3) . . . . ?
C31 C30 C38 C50 175.95(16) . . . . ?
C35 C36 C39 C42 -171.98(18) . . . . ?
C37 C36 C39 C42 9.6(3) . . . . ?
C35 C36 C39 C41 67.1(2) . . . . ?
C37 C36 C39 C41 -111.3(2) . . . . ?
C35 C36 C39 C40 -51.5(2) . . . . ?
C37 C36 C39 C40 130.0(2) . . . . ?
N4 C43 C44 N3 51.6(2) . . . . ?
C45 C43 C44 N3 -179.96(17) . . . . ?
N4 C43 C44 C46 173.16(19) . . . . ?
C45 C43 C44 C46 -58.4(2) . . . . ?
N4 C43 C45 C47 -174.0(2) . . . . ?
C44 C43 C45 C47 59.2(3) . . . . ?
N3 C44 C46 C48 178.9(3) . . . . ?
C43 C44 C46 C48 57.5(3) . . . . ?
C43 C45 C47 C48 -58.4(4) . . . . ?
C45 C47 C48 C46 56.3(4) . . . . ?
C44 C46 C48 C47 -56.4(4) . . . . ?
C37 C38 C50 C51 1.3(2) . . . . ?
C30 C38 C50 C51 -177.34(16) . . . . ?
C37 C38 C50 C49 119.95(18) . . . . ?
C30 C38 C50 C49 -58.6(2) . . . . ?
C37 C38 C50 C56 -120.02(18) . . . . ?
C30 C38 C50 C56 61.4(2) . . . . ?
C54 C49 C50 C38 179.92(15) . . . . ?
C54 C49 C50 C51 -57.8(2) . . . . ?
C54 C49 C50 C56 57.4(2) . . . . ?
C38 C50 C51 C52 177.88(15) . . . . ?
C49 C50 C51 C52 58.11(19) . . . . ?
C56 C50 C51 C52 -57.92(19) . . . . ?
C50 C51 C52 C53 -61.0(2) . . . . ?
C50 C51 C52 C57 59.2(2) . . . . ?
C57 C52 C53 C54 -61.2(2) . . . . ?
C51 C52 C53 C54 59.7(2) . . . . ?
C50 C49 C54 C53 59.7(2) . . . . ?
C50 C49 C54 C55 -60.5(2) . . . . ?
C52 C53 C54 C49 -59.3(2) . . . . ?
C52 C53 C54 C55 60.1(2) . . . . ?
C49 C54 C55 C58 61.0(2) . . . . ?
C53 C54 C55 C58 -59.3(2) . . . . ?
C38 C50 C56 C58 -176.20(15) . . . . ?
C51 C50 C56 C58 59.28(19) . . . . ?
C49 C50 C56 C58 -55.9(2) . . . . ?
C53 C52 C57 C58 61.7(2) . . . . ?
C51 C52 C57 C58 -58.6(2) . . . . ?
C52 C57 C58 C55 -60.7(2) . . . . ?
C52 C57 C58 C56 59.6(2) . . . . ?
C54 C55 C58 C57 59.4(2) . . . . ?
C54 C55 C58 C56 -60.8(2) . . . . ?
C50 C56 C58 C57 -61.4(2) . . . . ?
C50 C56 C58 C55 58.8(2) . . . . ?
C16 C14 N1 C7 85.05(19) . . . . ?
C15 C14 N1 C7 -150.10(16) . . . . ?
C16 C14 N1 In1 -150.20(13) . . . . ?
C15 C14 N1 In1 -25.35(19) . . . . ?
C6 C7 N1 C14 62.0(2) . . . . ?
C6 C7 N1 In1 -65.75(16) . . . . ?
C17 C15 N2 C8 -49.5(2) . . . . ?
C14 C15 N2 C8 73.9(2) . . . . ?
C17 C15 N2 C9 72.3(2) . . . . ?
C14 C15 N2 C9 -164.37(16) . . . . ?
C17 C15 N2 In1 -167.42(13) . . . . ?
C14 C15 N2 In1 -44.06(17) . . . . ?
C46 C44 N3 C32 81.0(2) . . . . ?
C43 C44 N3 C32 -158.13(16) . . . . ?
C46 C44 N3 In2 -150.88(19) . . . . ?
C43 C44 N3 In2 -30.0(2) . . . . ?
C31 C32 N3 C44 67.3(2) . . . . ?
C31 C32 N3 In2 -62.90(18) . . . . ?
C44 C43 N4 C34 -165.32(17) . . . . ?
C45 C43 N4 C34 68.8(2) . . . . ?
C44 C43 N4 C33 73.5(2) . . . . ?
C45 C43 N4 C33 -52.4(2) . . . . ?
C44 C43 N4 In2 -45.20(18) . . . . ?
C45 C43 N4 In2 -171.09(16) . . . . ?
C6 C1 O1 In1 -43.9(2) . . . . ?
C2 C1 O1 In1 136.91(15) . . . . ?
C60 C59 O2 In1 -117.57(18) . . . . ?
C60 C59 O2 In2 80.6(2) . . . . ?
C31 C30 O3 In2 -16.6(3) . . . . ?
C38 C30 O3 In2 164.76(12) . . . . ?
C1 O1 In1 O2 125.10(15) . . . . ?
C1 O1 In1 N1 30.74(15) . . . . ?
C1 O1 In1 N2 -44.27(15) . . . . ?
C1 O1 In1 Cl2 -137.92(14) . . . . ?
C1 O1 In1 Cl1 81.3(2) . . . . ?
C59 O2 In1 O1 14.66(15) . . . . ?
In2 O2 In1 O1 177.03(7) . . . . ?
C59 O2 In1 N1 102.67(14) . . . . ?
In2 O2 In1 N1 -94.96(7) . . . . ?
C59 O2 In1 N2 162.58(16) . . . . ?
In2 O2 In1 N2 -35.05(19) . . . . ?
C59 O2 In1 Cl2 -81.53(14) . . . . ?
In2 O2 In1 Cl2 80.84(6) . . . . ?
C59 O2 In1 Cl1 -175.82(14) . . . . ?
In2 O2 In1 Cl1 -13.45(5) . . . . ?
C14 N1 In1 O1 -104.22(12) . . . . ?
C7 N1 In1 O1 21.91(11) . . . . ?
C14 N1 In1 O2 163.90(12) . . . . ?
C7 N1 In1 O2 -69.98(11) . . . . ?
C14 N1 In1 N2 1.34(12) . . . . ?
C7 N1 In1 N2 127.47(12) . . . . ?
C14 N1 In1 Cl2 4.5(3) . . . . ?
C7 N1 In1 Cl2 130.64(17) . . . . ?
C14 N1 In1 Cl1 87.31(12) . . . . ?
C7 N1 In1 Cl1 -146.56(11) . . . . ?
C8 N2 In1 O1 -15.83(13) . . . . ?
C9 N2 In1 O1 -133.62(13) . . . . ?
C15 N2 In1 O1 106.81(12) . . . . ?
C8 N2 In1 O2 -162.57(15) . . . . ?
C9 N2 In1 O2 79.6(2) . . . . ?
C15 N2 In1 O2 -39.9(2) . . . . ?
C8 N2 In1 N1 -99.85(13) . . . . ?
C9 N2 In1 N1 142.35(14) . . . . ?
C15 N2 In1 N1 22.79(11) . . . . ?
C8 N2 In1 Cl2 80.81(12) . . . . ?
C9 N2 In1 Cl2 -36.99(13) . . . . ?
C15 N2 In1 Cl2 -156.56(11) . . . . ?
C8 N2 In1 Cl1 176.27(12) . . . . ?
C9 N2 In1 Cl1 58.48(13) . . . . ?
C15 N2 In1 Cl1 -61.09(11) . . . . ?
In2 Cl1 In1 O1 54.84(15) . . . . ?
In2 Cl1 In1 O2 9.73(4) . . . . ?
In2 Cl1 In1 N1 105.95(4) . . . . ?
In2 Cl1 In1 N2 -177.42(4) . . . . ?
In2 Cl1 In1 Cl2 -85.929(17) . . . . ?
C30 O3 In2 O2 92.42(16) . . . . ?
C30 O3 In2 N3 0.79(16) . . . . ?
C30 O3 In2 N4 -75.25(16) . . . . ?
C30 O3 In2 Cl3 -169.83(15) . . . . ?
C30 O3 In2 Cl1 43.7(3) . . . . ?
C59 O2 In2 O3 4.64(14) . . . . ?
In1 O2 In2 O3 -158.04(7) . . . . ?
C59 O2 In2 N3 92.69(14) . . . . ?
In1 O2 In2 N3 -69.99(7) . . . . ?
C59 O2 In2 N4 145.20(18) . . . . ?
In1 O2 In2 N4 -17.5(2) . . . . ?
C59 O2 In2 Cl3 -92.69(14) . . . . ?
In1 O2 In2 Cl3 104.62(6) . . . . ?
C59 O2 In2 Cl1 176.14(14) . . . . ?
In1 O2 In2 Cl1 13.46(5) . . . . ?
C44 N3 In2 O3 -95.53(14) . . . . ?
C32 N3 In2 O3 35.10(12) . . . . ?
C44 N3 In2 O2 168.95(14) . . . . ?
C32 N3 In2 O2 -60.42(12) . . . . ?
C44 N3 In2 N4 4.64(13) . . . . ?
C32 N3 In2 N4 135.27(13) . . . . ?
C44 N3 In2 Cl3 20.2(3) . . . . ?
C32 N3 In2 Cl3 150.8(2) . . . . ?
C44 N3 In2 Cl1 92.03(13) . . . . ?
C32 N3 In2 Cl1 -137.34(12) . . . . ?
C34 N4 In2 O3 -132.33(14) . . . . ?
C33 N4 In2 O3 -14.23(14) . . . . ?
C43 N4 In2 O3 107.09(13) . . . . ?
C34 N4 In2 O2 87.5(2) . . . . ?
C33 N4 In2 O2 -154.38(16) . . . . ?
C43 N4 In2 O2 -33.1(2) . . . . ?
C34 N4 In2 N3 142.13(15) . . . . ?
C33 N4 In2 N3 -99.76(14) . . . . ?
C43 N4 In2 N3 21.55(12) . . . . ?
C34 N4 In2 Cl3 -35.10(14) . . . . ?
C33 N4 In2 Cl3 83.00(13) . . . . ?
C43 N4 In2 Cl3 -155.69(12) . . . . ?
C34 N4 In2 Cl1 57.35(14) . . . . ?
C33 N4 In2 Cl1 175.46(13) . . . . ?
C43 N4 In2 Cl1 -63.23(12) . . . . ?
In1 Cl1 In2 O3 40.3(2) . . . . ?
In1 Cl1 In2 O2 -9.70(4) . . . . ?
In1 Cl1 In2 N3 83.55(4) . . . . ?
In1 Cl1 In2 N4 160.46(4) . . . . ?
In1 Cl1 In2 Cl3 -106.290(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        30.26
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.088
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# 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_pm139
_database_code_depnum_ccdc_archive 'CCDC 1044041'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-01-28 downloaded from the CCDC.
;
_audit_creation_date             2014-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H91 Cl3 In2 N4 O3, 1.5(C7 H8)'
_chemical_formula_sum            'C78.50 H103 Cl3 In2 N4 O3'
_chemical_formula_weight         1486.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.854(5)
_cell_length_b                   11.886(4)
_cell_length_c                   32.910(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.603(7)
_cell_angle_gamma                90
_cell_volume                     7249(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0785 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8670.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plates
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.29
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            110250
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_min         1.259
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17096
_reflns_number_total             22143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         22143
_refine_ls_number_restraints     909
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+3.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0750
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) = Uanis(C5A)
Uanis(C12) = Uanis(C021)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(1)
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=
 Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=1-FVAR(2)
 Sof(C021)=Sof(H021)=Sof(C080)=Sof(H080)=Sof(C081)=Sof(C083)=Sof(H083)=
 Sof(C084)=Sof(H08A)=Sof(H08B)=Sof(H08C)=Sof(C086)=Sof(H086)=Sof(C089)=
 Sof(H089)=FVAR(2)
 Fixed Sof: C14(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15(0.5) C16(0.5) H16(0.5)
 C17(0.5) H17(0.5) C18(0.5) H18(0.5) C19(0.5) H19(0.5) C1A(0.5) H1AA(0.5)
5.a Free rotating group:
 C14(C15,C16,C17,C18,C19,C1A,C0,C7)
5.b Ternary CH refined with riding coordinates:
 N1(H1), N3(H3), C030(H030), C041(H041), C043(H043), C057(H057)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C028(H02D,H02E), C042(H04D,H04E), C051(H05A,H05B), C053(H05C,
 H05D), C060(H06A,H06B), C065(H06F,H06G), C068(H06K,H06L), C070(H07A,H07B),
 C072(H07F,H07G), C079(H07H,H07I), C5A(H5AA,H5AB)
5.d Aromatic/amide H refined with riding coordinates:
 C013(H013), C023(H023), C024(H024), C029(H029), C032(H032), C033(H033),
 C036(H036), C037(H037), C045(H045), C047(H047), C048(H048), C049(H049),
 C052(H052), C062(H062), C063(H063), C067(H067), C069(H069), C073(H073),
 C074(H074), C076(H076), C077(H077), C078(H078), C087(H087), C088(H088),
 C021(H021), C080(H080), C083(H083), C086(H086), C089(H089), C16(H16), C17(H17),
  C18(H18), C19(H19), C1A(H1AA), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,
 H6B,H6C), C017(H01A,H01B,H01C), C019(H01D,H01E,H01F), C027(H02A,H02B,H02C),
 C040(H04A,H04B,H04C), C055(H05E,H05F,H05G), C061(H06C,H06D,H06E), C066(H06H,
 H06I,H06J), C071(H07C,H07D,H07E), C084(H08A,H08B,H08C), C6A(H6AA,H6AB,H6AC),
 C14(H14A,H14B,H14C), C0(H0A,H0B,H0C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.70691(2) 1.05228(2) -0.07528(2) 0.00983(3) Uani 1 1 d . . . . .
In2 In 0.76385(2) 0.90038(2) 0.02145(2) 0.00988(3) Uani 1 1 d . . . . .
Cl1 Cl 0.70840(3) 0.83254(4) -0.05406(2) 0.01368(9) Uani 1 1 d . . . . .
Cl2 Cl 0.57895(3) 1.07049(5) -0.07538(2) 0.02145(11) Uani 1 1 d . . . . .
Cl3 Cl 0.88898(3) 0.89935(4) 0.01258(2) 0.01626(10) Uani 1 1 d . . . . .
O1 O 0.73233(7) 1.22154(11) -0.08220(4) 0.0126(3) Uani 1 1 d . . . . .
O2 O 0.73756(8) 1.05606(11) -0.00966(4) 0.0156(3) Uani 1 1 d . . . . .
O3 O 0.78435(7) 0.97595(11) 0.07926(4) 0.0125(3) Uani 1 1 d . . . . .
N1 N 0.82125(9) 1.01113(14) -0.08373(5) 0.0118(3) Uani 1 1 d . . . . .
H1 H 0.8377 0.9483 -0.0651 0.014 Uiso 1 1 calc R . . . .
N2 N 0.69101(9) 0.98531(14) -0.14344(5) 0.0140(3) Uani 1 1 d . . . . .
N3 N 0.65032(9) 0.86612(14) 0.03243(5) 0.0119(3) Uani 1 1 d . . . . .
H3 H 0.6183 0.8716 0.0054 0.014 Uiso 1 1 calc R . . . .
N4 N 0.76710(9) 0.70873(13) 0.03991(5) 0.0112(3) Uani 1 1 d . . . . .
C1 C 0.68316(14) 1.08653(18) -0.17048(7) 0.0233(5) Uani 1 1 d . . . . .
H1A H 0.6437 1.1315 -0.1650 0.035 Uiso 1 1 calc GR . . . .
H1B H 0.6739 1.0635 -0.1989 0.035 Uiso 1 1 calc GR . . . .
H1C H 0.7269 1.1299 -0.1650 0.035 Uiso 1 1 calc GR . . . .
C2 C 0.62424(11) 0.91616(19) -0.15397(7) 0.0208(5) Uani 1 1 d . . . . .
H2A H 0.6297 0.8484 -0.1378 0.031 Uiso 1 1 calc GR . . . .
H2B H 0.6161 0.8972 -0.1828 0.031 Uiso 1 1 calc GR . . . .
H2C H 0.5839 0.9582 -0.1481 0.031 Uiso 1 1 calc GR . . . .
C3 C 0.81004(12) 0.64333(17) 0.01466(7) 0.0180(4) Uani 1 1 d . . . . .
H3A H 0.7899 0.6529 -0.0141 0.027 Uiso 1 1 calc GR . . . .
H3B H 0.8090 0.5651 0.0218 0.027 Uiso 1 1 calc GR . . . .
H3C H 0.8590 0.6696 0.0200 0.027 Uiso 1 1 calc GR . . . .
C4 C 0.80379(11) 0.70373(17) 0.08364(6) 0.0153(4) Uani 1 1 d . . . . .
H4A H 0.8495 0.7413 0.0867 0.023 Uiso 1 1 calc GR . . . .
H4B H 0.8112 0.6266 0.0919 0.023 Uiso 1 1 calc GR . . . .
H4C H 0.7744 0.7401 0.1007 0.023 Uiso 1 1 calc GR . . . .
C5 C 0.7522(5) 1.1623(7) 0.0115(3) 0.0206(13) Uani 0.72(2) 1 d . . P A 1
H5A H 0.7853 1.2051 -0.0018 0.025 Uiso 0.72(2) 1 calc R . P A 1
H5B H 0.7759 1.1480 0.0398 0.025 Uiso 0.72(2) 1 calc R . P A 1
C6 C 0.6853(5) 1.2331(4) 0.0121(2) 0.0288(14) Uani 0.72(2) 1 d . . P A 1
H6A H 0.6613 1.2478 -0.0157 0.043 Uiso 0.72(2) 1 calc GR . P A 1
H6B H 0.6990 1.3030 0.0260 0.043 Uiso 0.72(2) 1 calc GR . P A 1
H6C H 0.6532 1.1931 0.0265 0.043 Uiso 0.72(2) 1 calc GR . P A 1
C013 C 0.63409(10) 0.95749(16) 0.13531(6) 0.0115(4) Uani 1 1 d . . . . .
H013 H 0.5848 0.9426 0.1300 0.014 Uiso 1 1 calc R . . . .
C014 C 0.78244(10) 1.00204(15) 0.15065(6) 0.0086(3) Uani 1 1 d . . . . .
C015 C 0.64655(10) 1.38912(16) -0.14373(6) 0.0117(4) Uani 1 1 d . . . . .
C016 C 0.62910(10) 0.96685(16) 0.21265(6) 0.0111(4) Uani 1 1 d . . . . .
C017 C 1.02241(11) 1.3906(2) -0.14332(7) 0.0229(5) Uani 1 1 d . . . . .
H01A H 1.0237 1.4382 -0.1196 0.034 Uiso 1 1 calc GR . . . .
H01B H 1.0548 1.4197 -0.1601 0.034 Uiso 1 1 calc GR . . . .
H01C H 1.0369 1.3159 -0.1344 0.034 Uiso 1 1 calc GR . . . .
C018 C 0.94480(11) 1.38768(17) -0.16882(7) 0.0148(4) Uani 1 1 d . . . . .
C019 C 0.71591(11) 1.56804(16) -0.12977(7) 0.0174(4) Uani 1 1 d . . . . .
H01D H 0.7227 1.5674 -0.1580 0.026 Uiso 1 1 calc GR . . . .
H01E H 0.7564 1.6040 -0.1128 0.026 Uiso 1 1 calc GR . . . .
H01F H 0.6726 1.6086 -0.1279 0.026 Uiso 1 1 calc GR . . . .
C020 C 0.89271(10) 1.35366(16) -0.14045(6) 0.0124(4) Uani 1 1 d . . . . .
C023 C 0.92495(12) 1.15085(19) -0.27162(7) 0.0219(5) Uani 1 1 d . . . . .
H023 H 0.9208 1.1004 -0.2935 0.026 Uiso 1 1 calc R . . . .
C024 C 0.83838(13) 1.23813(18) 0.13865(8) 0.0238(5) Uani 1 1 d . . . . .
H024 H 0.8090 1.2404 0.1585 0.029 Uiso 1 1 calc R . . . .
C025 C 0.67110(10) 0.96009(16) 0.10225(6) 0.0109(4) Uani 1 1 d . . . . .
C027 C 0.54808(10) 0.99297(18) 0.19949(6) 0.0148(4) Uani 1 1 d . . . . .
H02A H 0.5422 1.0654 0.1864 0.022 Uiso 1 1 calc GR . . . .
H02B H 0.5257 0.9934 0.2234 0.022 Uiso 1 1 calc GR . . . .
H02C H 0.5259 0.9365 0.1805 0.022 Uiso 1 1 calc GR . . . .
C028 C 0.68137(12) 0.55093(17) 0.05192(7) 0.0182(4) Uani 1 1 d . . . . .
H02D H 0.7131 0.4971 0.0422 0.022 Uiso 1 1 calc R . . . .
H02E H 0.6948 0.5555 0.0818 0.022 Uiso 1 1 calc R . . . .
C029 C 0.83038(10) 1.41473(16) -0.13748(6) 0.0117(4) Uani 1 1 d . . . . .
H029 H 0.8237 1.4846 -0.1503 0.014 Uiso 1 1 calc R . . . .
C030 C 0.69071(10) 0.66695(16) 0.03294(6) 0.0125(4) Uani 1 1 d . . . . .
H030 H 0.6746 0.6599 0.0030 0.015 Uiso 1 1 calc R . . . .
C031 C 0.86318(10) 1.03353(16) 0.15830(6) 0.0113(4) Uani 1 1 d . . . . .
C032 C 0.87493(11) 1.24061(19) -0.21749(7) 0.0191(4) Uani 1 1 d . . . . .
H032 H 0.8364 1.2498 -0.2038 0.023 Uiso 1 1 calc R . . . .
C033 C 0.74254(10) 1.00045(16) 0.18234(6) 0.0102(4) Uani 1 1 d . . . . .
H033 H 0.7662 1.0161 0.2091 0.012 Uiso 1 1 calc R . . . .
C034 C 0.66869(10) 0.97646(16) 0.17596(6) 0.0102(4) Uani 1 1 d . . . . .
C035 C 0.93827(11) 1.30247(17) -0.20457(6) 0.0135(4) Uani 1 1 d . . . . .
C036 C 0.91502(11) 1.13735(19) 0.10151(7) 0.0192(4) Uani 1 1 d . . . . .
H036 H 0.9376 1.0712 0.0958 0.023 Uiso 1 1 calc R . . . .
C037 C 0.58829(11) 1.34000(17) -0.13004(7) 0.0150(4) Uani 1 1 d . . . . .
H037 H 0.5867 1.3398 -0.1020 0.018 Uiso 1 1 calc R . . . .
C038 C 0.85282(10) 1.21187(16) -0.09609(6) 0.0121(4) Uani 1 1 d . . . . .
C039 C 0.65974(10) 1.05158(17) 0.24644(6) 0.0115(4) Uani 1 1 d . . . . .
C040 C 0.63703(11) 0.84546(16) 0.22896(6) 0.0142(4) Uani 1 1 d . . . . .
H04A H 0.6094 0.8363 0.2505 0.021 Uiso 1 1 calc GR . . . .
H04B H 0.6869 0.8301 0.2397 0.021 Uiso 1 1 calc GR . . . .
H04C H 0.6197 0.7942 0.2068 0.021 Uiso 1 1 calc GR . . . .
C041 C 0.64030(11) 0.75090(16) 0.04842(6) 0.0134(4) Uani 1 1 d . . . . .
H041 H 0.6531 0.7535 0.0786 0.016 Uiso 1 1 calc R . . . .
C042 C 0.89444(14) 0.8513(2) -0.16918(9) 0.0333(6) Uani 1 1 d . . . . .
H04D H 0.9054 0.9141 -0.1858 0.040 Uiso 1 1 calc R . . . .
H04E H 0.9332 0.7969 -0.1674 0.040 Uiso 1 1 calc R . . . .
C043 C 0.75557(11) 0.91539(17) -0.14668(6) 0.0134(4) Uani 1 1 d . . . . .
H043 H 0.7515 0.8460 -0.1312 0.016 Uiso 1 1 calc R . . . .
C044 C 0.78595(10) 1.26759(16) -0.09787(6) 0.0107(4) Uani 1 1 d . . . . .
C045 C 0.71137(11) 1.21419(18) 0.30664(7) 0.0173(4) Uani 1 1 d . . . . .
H045 H 0.7286 1.2679 0.3266 0.021 Uiso 1 1 calc R . . . .
C046 C 0.74642(10) 0.97770(15) 0.10971(6) 0.0099(4) Uani 1 1 d . . . . .
C047 C 0.53337(11) 1.29108(19) -0.20000(7) 0.0209(5) Uani 1 1 d . . . . .
H047 H 0.4954 1.2597 -0.2186 0.025 Uiso 1 1 calc R . . . .
C048 C 0.64762(11) 1.38526(17) -0.18611(7) 0.0156(4) Uani 1 1 d . . . . .
H048 H 0.6870 1.4150 -0.1958 0.019 Uiso 1 1 calc R . . . .
C049 C 0.90357(10) 1.25393(16) -0.11790(6) 0.0125(4) Uani 1 1 d . . . . .
H049 H 0.9462 1.2142 -0.1174 0.015 Uiso 1 1 calc R . . . .
C051 C 0.87051(10) 1.10807(16) -0.06970(7) 0.0142(4) Uani 1 1 d . . . . .
H05A H 0.9198 1.0857 -0.0702 0.017 Uiso 1 1 calc R . . . .
H05B H 0.8675 1.1263 -0.0413 0.017 Uiso 1 1 calc R . . . .
C052 C 0.65897(10) 1.16627(17) 0.23643(6) 0.0132(4) Uani 1 1 d . . . . .
H052 H 0.6414 1.1890 0.2094 0.016 Uiso 1 1 calc R . . . .
C053 C 0.88937(12) 0.8926(2) -0.12591(8) 0.0252(5) Uani 1 1 d . . . . .
H05C H 0.9337 0.9312 -0.1141 0.030 Uiso 1 1 calc R . . . .
H05D H 0.8843 0.8284 -0.1085 0.030 Uiso 1 1 calc R . . . .
C054 C 0.77781(10) 1.37583(16) -0.11621(6) 0.0107(4) Uani 1 1 d . . . . .
C055 C 0.69712(12) 1.45557(18) -0.06989(7) 0.0187(4) Uani 1 1 d . . . . .
H05E H 0.6550 1.5005 -0.0692 0.028 Uiso 1 1 calc GR . . . .
H05F H 0.7383 1.4903 -0.0531 0.028 Uiso 1 1 calc GR . . . .
H05G H 0.6903 1.3818 -0.0594 0.028 Uiso 1 1 calc GR . . . .
C056 C 0.87265(11) 1.13754(17) 0.13202(6) 0.0134(4) Uani 1 1 d . . . . .
C057 C 0.82568(11) 0.97235(17) -0.12618(7) 0.0147(4) Uani 1 1 d . . . . .
H057 H 0.8330 1.0385 -0.1427 0.018 Uiso 1 1 calc R . . . .
C060 C 0.62754(10) 0.95676(17) 0.05885(6) 0.0133(4) Uani 1 1 d . . . . .
H06A H 0.5771 0.9458 0.0604 0.016 Uiso 1 1 calc R . . . .
H06B H 0.6318 1.0289 0.0457 0.016 Uiso 1 1 calc R . . . .
C061 C 0.90841(10) 0.93228(17) 0.14853(7) 0.0149(4) Uani 1 1 d . . . . .
H06C H 0.8993 0.8688 0.1649 0.022 Uiso 1 1 calc GR . . . .
H06D H 0.9587 0.9512 0.1549 0.022 Uiso 1 1 calc GR . . . .
H06E H 0.8953 0.9138 0.1197 0.022 Uiso 1 1 calc GR . . . .
C062 C 0.59138(12) 1.33805(18) -0.21397(7) 0.0191(4) Uani 1 1 d . . . . .
H062 H 0.5927 1.3381 -0.2421 0.023 Uiso 1 1 calc R . . . .
C063 C 0.98765(12) 1.21257(19) -0.25954(7) 0.0204(5) Uani 1 1 d . . . . .
H063 H 1.0257 1.2041 -0.2737 0.024 Uiso 1 1 calc R . . . .
C064 C 0.70950(10) 1.44609(16) -0.11479(6) 0.0119(4) Uani 1 1 d . . . . .
C065 C 0.76103(13) 0.87978(19) -0.19109(7) 0.0220(5) Uani 1 1 d . . . . .
H06F H 0.7163 0.8444 -0.2043 0.026 Uiso 1 1 calc R . . . .
H06G H 0.7689 0.9456 -0.2071 0.026 Uiso 1 1 calc R . . . .
C066 C 0.89202(11) 1.06390(19) 0.20397(6) 0.0170(4) Uani 1 1 d . . . . .
H06H H 0.8636 1.1239 0.2122 0.025 Uiso 1 1 calc GR . . . .
H06I H 0.9414 1.0875 0.2071 0.025 Uiso 1 1 calc GR . . . .
H06J H 0.8889 0.9992 0.2210 0.025 Uiso 1 1 calc GR . . . .
C067 C 0.71273(12) 1.10100(18) 0.31688(7) 0.0179(4) Uani 1 1 d . . . . .
H067 H 0.7312 1.0787 0.3438 0.021 Uiso 1 1 calc R . . . .
C068 C 0.56193(11) 0.71159(18) 0.03700(7) 0.0192(4) Uani 1 1 d . . . . .
H06K H 0.5309 0.7645 0.0478 0.023 Uiso 1 1 calc R . . . .
H06L H 0.5476 0.7100 0.0071 0.023 Uiso 1 1 calc R . . . .
C069 C 0.68671(11) 1.02055(17) 0.28718(6) 0.0156(4) Uani 1 1 d . . . . .
H069 H 0.6873 0.9450 0.2946 0.019 Uiso 1 1 calc R . . . .
C070 C 0.55228(12) 0.59450(19) 0.05442(8) 0.0234(5) Uani 1 1 d . . . . .
H07A H 0.5615 0.5978 0.0844 0.028 Uiso 1 1 calc R . . . .
H07B H 0.5029 0.5698 0.0453 0.028 Uiso 1 1 calc R . . . .
C071 C 0.92794(13) 1.50537(18) -0.18799(8) 0.0243(5) Uani 1 1 d . . . . .
H07C H 0.9302 1.5601 -0.1663 0.036 Uiso 1 1 calc GR . . . .
H07D H 0.8804 1.5053 -0.2046 0.036 Uiso 1 1 calc GR . . . .
H07E H 0.9627 1.5238 -0.2049 0.036 Uiso 1 1 calc GR . . . .
C072 C 0.60352(12) 0.51040(19) 0.04027(7) 0.0224(5) Uani 1 1 d . . . . .
H07F H 0.5910 0.5010 0.0105 0.027 Uiso 1 1 calc R . . . .
H07G H 0.5987 0.4380 0.0531 0.027 Uiso 1 1 calc R . . . .
C073 C 0.99442(11) 1.28689(18) -0.22655(7) 0.0169(4) Uani 1 1 d . . . . .
H073 H 1.0371 1.3271 -0.2189 0.020 Uiso 1 1 calc R . . . .
C074 C 0.53214(11) 1.29104(18) -0.15797(7) 0.0200(5) Uani 1 1 d . . . . .
H074 H 0.4936 1.2582 -0.1484 0.024 Uiso 1 1 calc R . . . .
C076 C 0.68401(11) 1.24632(17) 0.26630(7) 0.0151(4) Uani 1 1 d . . . . .
H076 H 0.6824 1.3221 0.2592 0.018 Uiso 1 1 calc R . . . .
C077 C 0.86863(12) 1.1657(2) -0.25039(7) 0.0238(5) Uani 1 1 d . . . . .
H077 H 0.8261 1.1251 -0.2582 0.029 Uiso 1 1 calc R . . . .
C078 C 0.84692(15) 1.3348(2) 0.11650(9) 0.0341(6) Uani 1 1 d . . . . .
H078 H 0.8236 1.4008 0.1217 0.041 Uiso 1 1 calc R . . . .
C079 C 0.82370(13) 0.7972(2) -0.18979(8) 0.0295(6) Uani 1 1 d . . . . .
H07H H 0.8149 0.7304 -0.1746 0.035 Uiso 1 1 calc R . . . .
H07I H 0.8270 0.7746 -0.2177 0.035 Uiso 1 1 calc R . . . .
C087 C 0.92396(13) 1.2347(2) 0.07953(8) 0.0282(5) Uani 1 1 d . . . . .
H087 H 0.9532 1.2330 0.0597 0.034 Uiso 1 1 calc R . . . .
C088 C 0.89010(15) 1.3335(2) 0.08675(9) 0.0340(6) Uani 1 1 d . . . . .
H088 H 0.8962 1.3983 0.0719 0.041 Uiso 1 1 calc R . . . .
C021 C 0.5144(3) 0.3870(2) 0.13285(16) 0.0231(7) Uani 0.877(4) 1 d . . P B 1
H021 H 0.4776 0.4335 0.1382 0.028 Uiso 0.877(4) 1 calc R . P B 1
C080 C 0.49811(16) 0.2958(2) 0.10613(9) 0.0293(7) Uani 0.877(4) 1 d . . P B 1
H080 H 0.4506 0.2825 0.0935 0.035 Uiso 0.877(4) 1 calc R . P B 1
C081 C 0.58558(16) 0.4089(2) 0.15156(9) 0.0216(6) Uani 0.877(4) 1 d . . P B 1
C083 C 0.63973(19) 0.3372(3) 0.14276(12) 0.0229(7) Uani 0.877(4) 1 d . . P B 1
H083 H 0.6876 0.3508 0.1548 0.027 Uiso 0.877(4) 1 calc R . P B 1
C084 C 0.60430(16) 0.5058(3) 0.18110(9) 0.0303(7) Uani 0.877(4) 1 d . . P B 1
H08A H 0.6112 0.5725 0.1659 0.045 Uiso 0.877(4) 1 calc GR . P B 1
H08B H 0.6479 0.4888 0.2002 0.045 Uiso 0.877(4) 1 calc GR . P B 1
H08C H 0.5657 0.5177 0.1960 0.045 Uiso 0.877(4) 1 calc GR . P B 1
C086 C 0.55232(17) 0.2251(2) 0.09834(10) 0.0310(7) Uani 0.877(4) 1 d . . P B 1
H086 H 0.5412 0.1635 0.0809 0.037 Uiso 0.877(4) 1 calc R . P B 1
C089 C 0.62298(18) 0.2466(3) 0.11651(11) 0.0271(7) Uani 0.877(4) 1 d . . P B 1
H089 H 0.6596 0.1997 0.1110 0.033 Uiso 0.877(4) 1 calc R . P B 1
C5A C 0.7708(11) 1.161(2) 0.0098(8) 0.0206(13) Uani 0.28(2) 1 d . . P A 2
H5AA H 0.8110 1.1424 0.0317 0.025 Uiso 0.28(2) 1 calc R . P A 2
H5AB H 0.7889 1.2061 -0.0106 0.025 Uiso 0.28(2) 1 calc R . P A 2
C6A C 0.7171(14) 1.2232(11) 0.0265(8) 0.040(4) Uani 0.28(2) 1 d . . P A 2
H6AA H 0.6750 1.2333 0.0054 0.060 Uiso 0.28(2) 1 calc GR . P A 2
H6AB H 0.7362 1.2953 0.0359 0.060 Uiso 0.28(2) 1 calc GR . P A 2
H6AC H 0.7042 1.1823 0.0492 0.060 Uiso 0.28(2) 1 calc GR . P A 2
C14 C 1.08343(19) 1.3690(3) 0.05917(13) 0.0221(9) Uani 0.5 1 d . . P C -1
H14A H 1.0597 1.3543 0.0820 0.033 Uiso 0.5 1 calc GR . P C -1
H14B H 1.1284 1.4066 0.0689 0.033 Uiso 0.5 1 calc GR . P C -1
H14C H 1.0924 1.2992 0.0463 0.033 Uiso 0.5 1 calc GR . P C -1
C15 C 1.0360(2) 1.4425(3) 0.02810(14) 0.0120(10) Uani 0.5 1 d G . P C -1
C16 C 0.9882(2) 1.3953(3) -0.00522(14) 0.0145(11) Uani 0.5 1 d G . P C -1
H16 H 0.9849 1.3175 -0.0078 0.017 Uiso 0.5 1 calc R . P C -1
C17 C 0.9454(2) 1.4632(4) -0.03460(17) 0.0202(13) Uani 0.5 1 d G . P C -1
H17 H 0.9141 1.4305 -0.0565 0.024 Uiso 0.5 1 calc R . P C -1
C18 C 0.9496(2) 1.5802(4) -0.0311(2) 0.0238(14) Uani 0.5 1 d G . P C -1
H18 H 0.9212 1.6256 -0.0507 0.029 Uiso 0.5 1 calc R . P C -1
C19 C 0.9969(2) 1.6285(3) 0.0020(2) 0.0226(14) Uani 0.5 1 d G . P C -1
H19 H 0.9999 1.7063 0.0045 0.027 Uiso 0.5 1 calc R . P C -1
C1A C 1.0395(2) 1.5601(3) 0.03123(17) 0.0177(12) Uani 0.5 1 d G . P C -1
H1AA H 1.0707 1.5931 0.0532 0.021 Uiso 0.5 1 calc R . P C -1
C0 C 0.5135(5) 0.1940(7) 0.0806(4) 0.024(4) Uani 0.123(4) 1 d G . P B 2
H0A H 0.5312 0.2019 0.0552 0.036 Uiso 0.123(4) 1 calc GR . P B 2
H0B H 0.4620 0.2032 0.0754 0.036 Uiso 0.123(4) 1 calc GR . P B 2
H0C H 0.5256 0.1206 0.0920 0.036 Uiso 0.123(4) 1 calc GR . P B 2
C7 C 0.5498(5) 0.2882(7) 0.1129(4) 0.017(3) Uani 0.123(4) 1 d G . P B 2
C8 C 0.6198(11) 0.4423(16) 0.1691(6) 0.016(3) Uani 0.123(4) 1 d . U P B 2
H8 H 0.6424 0.4981 0.1867 0.020 Uiso 0.123(4) 1 calc R . P B 2
C9 C 0.6591(14) 0.367(2) 0.1511(9) 0.019(4) Uani 0.123(4) 1 d . . P B 2
H9 H 0.7092 0.3672 0.1581 0.022 Uiso 0.123(4) 1 calc R . P B 2
C10 C 0.5464(11) 0.4337(16) 0.1605(6) 0.023(3) Uani 0.123(4) 1 d . . P B 2
H10 H 0.5184 0.4800 0.1739 0.028 Uiso 0.123(4) 1 calc R . P B 2
C11 C 0.6267(10) 0.2936(18) 0.1242(7) 0.007(3) Uani 0.123(4) 1 d . . P B 2
H11 H 0.6545 0.2437 0.1120 0.009 Uiso 0.123(4) 1 calc R . P B 2
C12 C 0.513(2) 0.356(2) 0.1316(14) 0.0231(7) Uani 0.123(4) 1 d . . P B 2
H12 H 0.4633 0.3522 0.1257 0.028 Uiso 0.123(4) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Cl1 2.7023(9) . ?
In1 Cl2 2.4218(9) . ?
In1 O1 2.0902(14) . ?
In1 O2 2.1308(15) . ?
In1 N1 2.2769(17) . ?
In1 N2 2.3468(18) . ?
In2 Cl1 2.6388(8) . ?
In2 Cl3 2.4301(8) . ?
In2 O2 2.1288(15) . ?
In2 O3 2.0748(15) . ?
In2 N3 2.2721(17) . ?
In2 N4 2.3554(17) . ?
O1 C044 1.334(2) . ?
O2 C5 1.444(8) . ?
O2 C5A 1.49(2) . ?
O3 C046 1.334(2) . ?
N1 H1 0.9800 . ?
N1 C051 1.498(3) . ?
N1 C057 1.488(3) . ?
N2 C1 1.487(3) . ?
N2 C2 1.490(3) . ?
N2 C043 1.494(3) . ?
N3 H3 0.9800 . ?
N3 C041 1.492(3) . ?
N3 C060 1.496(2) . ?
N4 C3 1.482(3) . ?
N4 C4 1.479(3) . ?
N4 C030 1.501(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.520(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C013 H013 0.9300 . ?
C013 C025 1.397(3) . ?
C013 C034 1.395(3) . ?
C014 C031 1.543(3) . ?
C014 C033 1.394(3) . ?
C014 C046 1.423(3) . ?
C015 C037 1.390(3) . ?
C015 C048 1.399(3) . ?
C015 C064 1.536(3) . ?
C016 C027 1.541(3) . ?
C016 C034 1.536(3) . ?
C016 C039 1.532(3) . ?
C016 C040 1.537(3) . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C017 C018 1.547(3) . ?
C018 C020 1.529(3) . ?
C018 C035 1.540(3) . ?
C018 C071 1.543(3) . ?
C019 H01D 0.9600 . ?
C019 H01E 0.9600 . ?
C019 H01F 0.9600 . ?
C019 C064 1.543(3) . ?
C020 C029 1.400(3) . ?
C020 C049 1.393(3) . ?
C023 H023 0.9300 . ?
C023 C063 1.386(3) . ?
C023 C077 1.386(3) . ?
C024 H024 0.9300 . ?
C024 C056 1.395(3) . ?
C024 C078 1.386(3) . ?
C025 C046 1.412(3) . ?
C025 C060 1.511(3) . ?
C027 H02A 0.9600 . ?
C027 H02B 0.9600 . ?
C027 H02C 0.9600 . ?
C028 H02D 0.9700 . ?
C028 H02E 0.9700 . ?
C028 C030 1.537(3) . ?
C028 C072 1.525(3) . ?
C029 H029 0.9300 . ?
C029 C054 1.393(3) . ?
C030 H030 0.9800 . ?
C030 C041 1.529(3) . ?
C031 C056 1.538(3) . ?
C031 C061 1.543(3) . ?
C031 C066 1.544(3) . ?
C032 H032 0.9300 . ?
C032 C035 1.400(3) . ?
C032 C077 1.390(3) . ?
C033 H033 0.9300 . ?
C033 C034 1.399(3) . ?
C035 C073 1.400(3) . ?
C036 H036 0.9300 . ?
C036 C056 1.393(3) . ?
C036 C087 1.391(3) . ?
C037 H037 0.9300 . ?
C037 C074 1.395(3) . ?
C038 C044 1.416(3) . ?
C038 C049 1.391(3) . ?
C038 C051 1.510(3) . ?
C039 C052 1.402(3) . ?
C039 C069 1.393(3) . ?
C040 H04A 0.9600 . ?
C040 H04B 0.9600 . ?
C040 H04C 0.9600 . ?
C041 H041 0.9800 . ?
C041 C068 1.529(3) . ?
C042 H04D 0.9700 . ?
C042 H04E 0.9700 . ?
C042 C053 1.526(3) . ?
C042 C079 1.523(4) . ?
C043 H043 0.9800 . ?
C043 C057 1.527(3) . ?
C043 C065 1.543(3) . ?
C044 C054 1.417(3) . ?
C045 H045 0.9300 . ?
C045 C067 1.386(3) . ?
C045 C076 1.387(3) . ?
C047 H047 0.9300 . ?
C047 C062 1.380(3) . ?
C047 C074 1.388(3) . ?
C048 H048 0.9300 . ?
C048 C062 1.386(3) . ?
C049 H049 0.9300 . ?
C051 H05A 0.9700 . ?
C051 H05B 0.9700 . ?
C052 H052 0.9300 . ?
C052 C076 1.387(3) . ?
C053 H05C 0.9700 . ?
C053 H05D 0.9700 . ?
C053 C057 1.528(3) . ?
C054 C064 1.543(3) . ?
C055 H05E 0.9600 . ?
C055 H05F 0.9600 . ?
C055 H05G 0.9600 . ?
C055 C064 1.542(3) . ?
C057 H057 0.9800 . ?
C060 H06A 0.9700 . ?
C060 H06B 0.9700 . ?
C061 H06C 0.9600 . ?
C061 H06D 0.9600 . ?
C061 H06E 0.9600 . ?
C062 H062 0.9300 . ?
C063 H063 0.9300 . ?
C063 C073 1.387(3) . ?
C065 H06F 0.9700 . ?
C065 H06G 0.9700 . ?
C065 C079 1.531(3) . ?
C066 H06H 0.9600 . ?
C066 H06I 0.9600 . ?
C066 H06J 0.9600 . ?
C067 H067 0.9300 . ?
C067 C069 1.391(3) . ?
C068 H06K 0.9700 . ?
C068 H06L 0.9700 . ?
C068 C070 1.529(3) . ?
C069 H069 0.9300 . ?
C070 H07A 0.9700 . ?
C070 H07B 0.9700 . ?
C070 C072 1.521(3) . ?
C071 H07C 0.9600 . ?
C071 H07D 0.9600 . ?
C071 H07E 0.9600 . ?
C072 H07F 0.9700 . ?
C072 H07G 0.9700 . ?
C073 H073 0.9300 . ?
C074 H074 0.9300 . ?
C076 H076 0.9300 . ?
C077 H077 0.9300 . ?
C078 H078 0.9300 . ?
C078 C088 1.384(4) . ?
C079 H07H 0.9700 . ?
C079 H07I 0.9700 . ?
C087 H087 0.9300 . ?
C087 C088 1.379(4) . ?
C088 H088 0.9300 . ?
C021 H021 0.9300 . ?
C021 C080 1.394(5) . ?
C021 C081 1.394(6) . ?
C080 H080 0.9300 . ?
C080 C086 1.383(4) . ?
C081 C083 1.401(4) . ?
C081 C084 1.506(4) . ?
C083 H083 0.9300 . ?
C083 C089 1.380(4) . ?
C084 H08A 0.9600 . ?
C084 H08B 0.9600 . ?
C084 H08C 0.9600 . ?
C086 H086 0.9300 . ?
C086 C089 1.380(5) . ?
C089 H089 0.9300 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.44(2) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.5073 . ?
C15 C16 1.4023 . ?
C15 C1A 1.4022 . ?
C16 H16 0.9300 . ?
C16 C17 1.3965 . ?
C17 H17 0.9300 . ?
C17 C18 1.3965 . ?
C18 H18 0.9300 . ?
C18 C19 1.3968 . ?
C19 H19 0.9300 . ?
C19 C1A 1.3963 . ?
C1A H1AA 0.9300 . ?
C0 H0A 0.9600 . ?
C0 H0B 0.9600 . ?
C0 H0C 0.9600 . ?
C0 C7 1.6080 . ?
C7 C11 1.43(2) . ?
C7 C12 1.28(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.37(3) . ?
C8 C10 1.36(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.31(3) . ?
C10 H10 0.9300 . ?
C10 C12 1.39(4) . ?
C11 H11 0.9300 . ?
C12 H12 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
Cl2 In1 Cl1 92.846(17) . . ?
O1 In1 Cl1 165.17(4) . . ?
O1 In1 Cl2 99.33(4) . . ?
O1 In1 O2 93.73(5) . . ?
O1 In1 N1 87.26(6) . . ?
O1 In1 N2 102.35(6) . . ?
O2 In1 Cl1 76.73(4) . . ?
O2 In1 Cl2 94.80(4) . . ?
O2 In1 N1 92.41(6) . . ?
O2 In1 N2 159.88(6) . . ?
N1 In1 Cl1 81.89(4) . . ?
N1 In1 Cl2 169.87(4) . . ?
N1 In1 N2 76.57(6) . . ?
N2 In1 Cl1 84.99(4) . . ?
N2 In1 Cl2 94.42(4) . . ?
Cl3 In2 Cl1 96.34(2) . . ?
O2 In2 Cl1 78.21(4) . . ?
O2 In2 Cl3 95.27(4) . . ?
O2 In2 N3 95.13(6) . . ?
O2 In2 N4 163.22(6) . . ?
O3 In2 Cl1 166.05(4) . . ?
O3 In2 Cl3 95.24(4) . . ?
O3 In2 O2 93.00(6) . . ?
O3 In2 N3 87.36(6) . . ?
O3 In2 N4 100.99(6) . . ?
N3 In2 Cl1 82.72(4) . . ?
N3 In2 Cl3 169.13(4) . . ?
N3 In2 N4 76.48(6) . . ?
N4 In2 Cl1 86.23(4) . . ?
N4 In2 Cl3 92.66(4) . . ?
In2 Cl1 In1 86.076(19) . . ?
C044 O1 In1 129.96(12) . . ?
In2 O2 In1 117.71(6) . . ?
C5 O2 In1 120.0(4) . . ?
C5 O2 In2 121.4(4) . . ?
C5A O2 In1 118.0(10) . . ?
C5A O2 In2 118.6(10) . . ?
C046 O3 In2 131.32(12) . . ?
In1 N1 H1 106.6 . . ?
C051 N1 In1 110.14(12) . . ?
C051 N1 H1 106.6 . . ?
C057 N1 In1 113.53(12) . . ?
C057 N1 H1 106.6 . . ?
C057 N1 C051 112.88(16) . . ?
C1 N2 In1 106.18(13) . . ?
C1 N2 C2 108.68(17) . . ?
C1 N2 C043 113.58(17) . . ?
C2 N2 In1 111.30(13) . . ?
C2 N2 C043 109.95(16) . . ?
C043 N2 In1 107.12(12) . . ?
In2 N3 H3 106.5 . . ?
C041 N3 In2 113.89(12) . . ?
C041 N3 H3 106.5 . . ?
C041 N3 C060 112.80(16) . . ?
C060 N3 In2 110.05(12) . . ?
C060 N3 H3 106.5 . . ?
C3 N4 In2 110.71(12) . . ?
C3 N4 C030 110.40(16) . . ?
C4 N4 In2 105.97(11) . . ?
C4 N4 C3 108.57(16) . . ?
C4 N4 C030 113.54(15) . . ?
C030 N4 In2 107.57(11) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 H5A 108.8 . . ?
O2 C5 H5B 108.8 . . ?
O2 C5 C6 113.9(5) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C025 C013 H013 119.0 . . ?
C034 C013 H013 119.0 . . ?
C034 C013 C025 122.08(18) . . ?
C033 C014 C031 122.23(17) . . ?
C033 C014 C046 118.46(17) . . ?
C046 C014 C031 119.27(17) . . ?
C037 C015 C048 117.81(19) . . ?
C037 C015 C064 123.41(19) . . ?
C048 C015 C064 118.78(18) . . ?
C034 C016 C027 111.35(16) . . ?
C034 C016 C040 108.31(15) . . ?
C039 C016 C027 107.06(15) . . ?
C039 C016 C034 110.40(15) . . ?
C039 C016 C040 111.36(16) . . ?
C040 C016 C027 108.36(16) . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C018 C017 H01A 109.5 . . ?
C018 C017 H01B 109.5 . . ?
C018 C017 H01C 109.5 . . ?
C020 C018 C017 108.93(18) . . ?
C020 C018 C035 108.82(16) . . ?
C020 C018 C071 112.47(17) . . ?
C035 C018 C017 111.34(17) . . ?
C035 C018 C071 107.59(18) . . ?
C071 C018 C017 107.72(18) . . ?
H01D C019 H01E 109.5 . . ?
H01D C019 H01F 109.5 . . ?
H01E C019 H01F 109.5 . . ?
C064 C019 H01D 109.5 . . ?
C064 C019 H01E 109.5 . . ?
C064 C019 H01F 109.5 . . ?
C029 C020 C018 123.19(18) . . ?
C049 C020 C018 120.15(17) . . ?
C049 C020 C029 116.54(18) . . ?
C063 C023 H023 120.6 . . ?
C077 C023 H023 120.6 . . ?
C077 C023 C063 118.7(2) . . ?
C056 C024 H024 119.1 . . ?
C078 C024 H024 119.1 . . ?
C078 C024 C056 121.8(2) . . ?
C013 C025 C046 119.92(18) . . ?
C013 C025 C060 118.24(17) . . ?
C046 C025 C060 121.49(17) . . ?
C016 C027 H02A 109.5 . . ?
C016 C027 H02B 109.5 . . ?
C016 C027 H02C 109.5 . . ?
H02A C027 H02B 109.5 . . ?
H02A C027 H02C 109.5 . . ?
H02B C027 H02C 109.5 . . ?
H02D C028 H02E 108.0 . . ?
C030 C028 H02D 109.4 . . ?
C030 C028 H02E 109.4 . . ?
C072 C028 H02D 109.4 . . ?
C072 C028 H02E 109.4 . . ?
C072 C028 C030 110.98(17) . . ?
C020 C029 H029 118.4 . . ?
C054 C029 C020 123.16(18) . . ?
C054 C029 H029 118.4 . . ?
N4 C030 C028 114.40(16) . . ?
N4 C030 H030 107.1 . . ?
N4 C030 C041 111.79(16) . . ?
C028 C030 H030 107.1 . . ?
C041 C030 C028 108.99(17) . . ?
C041 C030 H030 107.1 . . ?
C014 C031 C066 112.08(16) . . ?
C056 C031 C014 108.45(15) . . ?
C056 C031 C061 112.58(17) . . ?
C056 C031 C066 107.64(16) . . ?
C061 C031 C014 110.08(15) . . ?
C061 C031 C066 106.02(16) . . ?
C035 C032 H032 119.4 . . ?
C077 C032 H032 119.4 . . ?
C077 C032 C035 121.3(2) . . ?
C014 C033 H033 118.3 . . ?
C014 C033 C034 123.35(18) . . ?
C034 C033 H033 118.3 . . ?
C013 C034 C016 122.20(17) . . ?
C013 C034 C033 117.01(18) . . ?
C033 C034 C016 120.75(17) . . ?
C032 C035 C018 121.41(18) . . ?
C073 C035 C018 121.33(18) . . ?
C073 C035 C032 117.22(19) . . ?
C056 C036 H036 119.5 . . ?
C087 C036 H036 119.5 . . ?
C087 C036 C056 120.9(2) . . ?
C015 C037 H037 119.6 . . ?
C015 C037 C074 120.7(2) . . ?
C074 C037 H037 119.6 . . ?
C044 C038 C051 120.45(18) . . ?
C049 C038 C044 120.17(18) . . ?
C049 C038 C051 119.37(17) . . ?
C052 C039 C016 118.84(18) . . ?
C069 C039 C016 123.12(18) . . ?
C069 C039 C052 118.02(18) . . ?
C016 C040 H04A 109.5 . . ?
C016 C040 H04B 109.5 . . ?
C016 C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
N3 C041 C030 110.78(16) . . ?
N3 C041 H041 107.8 . . ?
N3 C041 C068 111.92(16) . . ?
C030 C041 H041 107.8 . . ?
C030 C041 C068 110.53(17) . . ?
C068 C041 H041 107.8 . . ?
H04D C042 H04E 108.1 . . ?
C053 C042 H04D 109.5 . . ?
C053 C042 H04E 109.5 . . ?
C079 C042 H04D 109.5 . . ?
C079 C042 H04E 109.5 . . ?
C079 C042 C053 110.6(2) . . ?
N2 C043 H043 106.7 . . ?
N2 C043 C057 111.85(16) . . ?
N2 C043 C065 114.67(17) . . ?
C057 C043 H043 106.7 . . ?
C057 C043 C065 109.68(17) . . ?
C065 C043 H043 106.7 . . ?
O1 C044 C038 121.64(17) . . ?
O1 C044 C054 120.44(17) . . ?
C038 C044 C054 117.91(17) . . ?
C067 C045 H045 120.4 . . ?
C067 C045 C076 119.14(19) . . ?
C076 C045 H045 120.4 . . ?
O3 C046 C014 119.08(17) . . ?
O3 C046 C025 121.90(17) . . ?
C025 C046 C014 118.99(17) . . ?
C062 C047 H047 120.3 . . ?
C062 C047 C074 119.5(2) . . ?
C074 C047 H047 120.3 . . ?
C015 C048 H048 119.2 . . ?
C062 C048 C015 121.5(2) . . ?
C062 C048 H048 119.2 . . ?
C020 C049 H049 118.9 . . ?
C038 C049 C020 122.21(18) . . ?
C038 C049 H049 118.9 . . ?
N1 C051 C038 113.09(16) . . ?
N1 C051 H05A 109.0 . . ?
N1 C051 H05B 109.0 . . ?
C038 C051 H05A 109.0 . . ?
C038 C051 H05B 109.0 . . ?
H05A C051 H05B 107.8 . . ?
C039 C052 H052 119.6 . . ?
C076 C052 C039 120.86(19) . . ?
C076 C052 H052 119.6 . . ?
C042 C053 H05C 109.2 . . ?
C042 C053 H05D 109.2 . . ?
C042 C053 C057 112.2(2) . . ?
H05C C053 H05D 107.9 . . ?
C057 C053 H05C 109.2 . . ?
C057 C053 H05D 109.2 . . ?
C029 C054 C044 118.93(17) . . ?
C029 C054 C064 120.70(17) . . ?
C044 C054 C064 120.27(17) . . ?
H05E C055 H05F 109.5 . . ?
H05E C055 H05G 109.5 . . ?
H05F C055 H05G 109.5 . . ?
C064 C055 H05E 109.5 . . ?
C064 C055 H05F 109.5 . . ?
C064 C055 H05G 109.5 . . ?
C024 C056 C031 119.72(18) . . ?
C036 C056 C024 117.23(19) . . ?
C036 C056 C031 123.05(18) . . ?
N1 C057 C043 111.01(16) . . ?
N1 C057 C053 111.49(18) . . ?
N1 C057 H057 108.0 . . ?
C043 C057 C053 110.06(17) . . ?
C043 C057 H057 108.0 . . ?
C053 C057 H057 108.0 . . ?
N3 C060 C025 113.83(16) . . ?
N3 C060 H06A 108.8 . . ?
N3 C060 H06B 108.8 . . ?
C025 C060 H06A 108.8 . . ?
C025 C060 H06B 108.8 . . ?
H06A C060 H06B 107.7 . . ?
C031 C061 H06C 109.5 . . ?
C031 C061 H06D 109.5 . . ?
C031 C061 H06E 109.5 . . ?
H06C C061 H06D 109.5 . . ?
H06C C061 H06E 109.5 . . ?
H06D C061 H06E 109.5 . . ?
C047 C062 C048 120.0(2) . . ?
C047 C062 H062 120.0 . . ?
C048 C062 H062 120.0 . . ?
C023 C063 H063 119.6 . . ?
C023 C063 C073 120.8(2) . . ?
C073 C063 H063 119.6 . . ?
C015 C064 C019 108.25(16) . . ?
C015 C064 C054 107.26(15) . . ?
C015 C064 C055 112.99(17) . . ?
C019 C064 C054 112.58(16) . . ?
C055 C064 C019 105.79(17) . . ?
C055 C064 C054 110.06(16) . . ?
C043 C065 H06F 109.8 . . ?
C043 C065 H06G 109.8 . . ?
H06F C065 H06G 108.2 . . ?
C079 C065 C043 109.59(19) . . ?
C079 C065 H06F 109.8 . . ?
C079 C065 H06G 109.8 . . ?
C031 C066 H06H 109.5 . . ?
C031 C066 H06I 109.5 . . ?
C031 C066 H06J 109.5 . . ?
H06H C066 H06I 109.5 . . ?
H06H C066 H06J 109.5 . . ?
H06I C066 H06J 109.5 . . ?
C045 C067 H067 119.7 . . ?
C045 C067 C069 120.6(2) . . ?
C069 C067 H067 119.7 . . ?
C041 C068 H06K 109.4 . . ?
C041 C068 H06L 109.4 . . ?
H06K C068 H06L 108.0 . . ?
C070 C068 C041 111.24(18) . . ?
C070 C068 H06K 109.4 . . ?
C070 C068 H06L 109.4 . . ?
C039 C069 H069 119.6 . . ?
C067 C069 C039 120.88(19) . . ?
C067 C069 H069 119.6 . . ?
C068 C070 H07A 109.5 . . ?
C068 C070 H07B 109.5 . . ?
H07A C070 H07B 108.0 . . ?
C072 C070 C068 110.93(19) . . ?
C072 C070 H07A 109.5 . . ?
C072 C070 H07B 109.5 . . ?
C018 C071 H07C 109.5 . . ?
C018 C071 H07D 109.5 . . ?
C018 C071 H07E 109.5 . . ?
H07C C071 H07D 109.5 . . ?
H07C C071 H07E 109.5 . . ?
H07D C071 H07E 109.5 . . ?
C028 C072 H07F 109.5 . . ?
C028 C072 H07G 109.5 . . ?
C070 C072 C028 110.57(18) . . ?
C070 C072 H07F 109.5 . . ?
C070 C072 H07G 109.5 . . ?
H07F C072 H07G 108.1 . . ?
C035 C073 H073 119.4 . . ?
C063 C073 C035 121.28(19) . . ?
C063 C073 H073 119.4 . . ?
C037 C074 H074 119.8 . . ?
C047 C074 C037 120.4(2) . . ?
C047 C074 H074 119.8 . . ?
C045 C076 C052 120.5(2) . . ?
C045 C076 H076 119.7 . . ?
C052 C076 H076 119.7 . . ?
C023 C077 C032 120.7(2) . . ?
C023 C077 H077 119.6 . . ?
C032 C077 H077 119.6 . . ?
C024 C078 H078 119.9 . . ?
C088 C078 C024 120.2(2) . . ?
C088 C078 H078 119.9 . . ?
C042 C079 C065 110.5(2) . . ?
C042 C079 H07H 109.6 . . ?
C042 C079 H07I 109.6 . . ?
C065 C079 H07H 109.6 . . ?
C065 C079 H07I 109.6 . . ?
H07H C079 H07I 108.1 . . ?
C036 C087 H087 119.5 . . ?
C088 C087 C036 121.0(2) . . ?
C088 C087 H087 119.5 . . ?
C078 C088 H088 120.6 . . ?
C087 C088 C078 118.9(2) . . ?
C087 C088 H088 120.6 . . ?
C080 C021 H021 119.8 . . ?
C080 C021 C081 120.5(3) . . ?
C081 C021 H021 119.8 . . ?
C021 C080 H080 119.9 . . ?
C086 C080 C021 120.3(3) . . ?
C086 C080 H080 119.9 . . ?
C021 C081 C083 118.3(3) . . ?
C021 C081 C084 121.3(3) . . ?
C083 C081 C084 120.4(3) . . ?
C081 C083 H083 119.6 . . ?
C089 C083 C081 120.8(3) . . ?
C089 C083 H083 119.6 . . ?
C081 C084 H08A 109.5 . . ?
C081 C084 H08B 109.5 . . ?
C081 C084 H08C 109.5 . . ?
H08A C084 H08B 109.5 . . ?
H08A C084 H08C 109.5 . . ?
H08B C084 H08C 109.5 . . ?
C080 C086 H086 120.2 . . ?
C089 C086 C080 119.6(3) . . ?
C089 C086 H086 120.2 . . ?
C083 C089 C086 120.5(3) . . ?
C083 C089 H089 119.8 . . ?
C086 C089 H089 119.8 . . ?
O2 C5A H5AA 109.9 . . ?
O2 C5A H5AB 109.9 . . ?
H5AA C5A H5AB 108.3 . . ?
C6A C5A O2 108.9(13) . . ?
C6A C5A H5AA 109.9 . . ?
C6A C5A H5AB 109.9 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C16 C15 C14 120.9 . . ?
C1A C15 C14 121.0 . . ?
C1A C15 C16 118.1 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.9 . . ?
C1A C19 C18 120.1 . . ?
C1A C19 H19 119.9 . . ?
C15 C1A H1AA 119.4 . . ?
C19 C1A C15 121.1 . . ?
C19 C1A H1AA 119.4 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C7 C0 H0A 109.5 . . ?
C7 C0 H0B 109.5 . . ?
C7 C0 H0C 109.5 . . ?
C11 C7 C0 119.4(11) . . ?
C12 C7 C0 123.5(19) . . ?
C12 C7 C11 117(2) . . ?
C9 C8 H8 121.0 . . ?
C10 C8 H8 121.0 . . ?
C10 C8 C9 118(2) . . ?
C8 C9 H9 119.8 . . ?
C11 C9 C8 120(2) . . ?
C11 C9 H9 119.8 . . ?
C8 C10 H10 119.9 . . ?
C8 C10 C12 120(3) . . ?
C12 C10 H10 119.9 . . ?
C7 C11 H11 119.0 . . ?
C9 C11 C7 122(2) . . ?
C9 C11 H11 119.0 . . ?
C7 C12 C10 122(3) . . ?
C7 C12 H12 118.9 . . ?
C10 C12 H12 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In1 O1 C044 C038 -28.9(3) . . . . ?
In1 O1 C044 C054 152.38(14) . . . . ?
In1 O2 C5 C6 71.8(7) . . . . ?
In1 O2 C5A C6A 101.5(19) . . . . ?
In1 N1 C051 C038 -65.79(19) . . . . ?
In1 N1 C057 C043 -27.98(19) . . . . ?
In1 N1 C057 C053 -151.08(14) . . . . ?
In1 N2 C043 C057 -44.74(18) . . . . ?
In1 N2 C043 C065 -170.44(14) . . . . ?
In2 O2 C5 C6 -119.4(5) . . . . ?
In2 O2 C5A C6A -105.8(17) . . . . ?
In2 O3 C046 C014 158.70(13) . . . . ?
In2 O3 C046 C025 -23.6(3) . . . . ?
In2 N3 C041 C030 -29.86(19) . . . . ?
In2 N3 C041 C068 -153.71(14) . . . . ?
In2 N3 C060 C025 -65.46(18) . . . . ?
In2 N4 C030 C028 -167.64(14) . . . . ?
In2 N4 C030 C041 -43.16(18) . . . . ?
O1 C044 C054 C029 -170.89(17) . . . . ?
O1 C044 C054 C064 5.5(3) . . . . ?
N2 C043 C057 N1 49.7(2) . . . . ?
N2 C043 C057 C053 173.66(18) . . . . ?
N2 C043 C065 C079 -173.05(18) . . . . ?
N3 C041 C068 C070 -178.75(17) . . . . ?
N4 C030 C041 N3 49.7(2) . . . . ?
N4 C030 C041 C068 174.30(16) . . . . ?
C1 N2 C043 C057 72.2(2) . . . . ?
C1 N2 C043 C065 -53.5(2) . . . . ?
C2 N2 C043 C057 -165.81(17) . . . . ?
C2 N2 C043 C065 68.5(2) . . . . ?
C3 N4 C030 C028 71.5(2) . . . . ?
C3 N4 C030 C041 -164.06(16) . . . . ?
C4 N4 C030 C028 -50.7(2) . . . . ?
C4 N4 C030 C041 73.8(2) . . . . ?
C5 O2 C5A C6A 0(4) . . . . ?
C013 C025 C046 O3 177.04(17) . . . . ?
C013 C025 C046 C014 -5.3(3) . . . . ?
C013 C025 C060 N3 -126.87(19) . . . . ?
C014 C031 C056 C024 61.4(2) . . . . ?
C014 C031 C056 C036 -119.3(2) . . . . ?
C014 C033 C034 C013 -2.4(3) . . . . ?
C014 C033 C034 C016 175.11(17) . . . . ?
C015 C037 C074 C047 -0.3(3) . . . . ?
C015 C048 C062 C047 -1.5(3) . . . . ?
C016 C039 C052 C076 177.93(17) . . . . ?
C016 C039 C069 C067 -178.81(19) . . . . ?
C017 C018 C020 C029 128.7(2) . . . . ?
C017 C018 C020 C049 -55.4(2) . . . . ?
C017 C018 C035 C032 145.5(2) . . . . ?
C017 C018 C035 C073 -37.0(3) . . . . ?
C018 C020 C029 C054 170.73(18) . . . . ?
C018 C020 C049 C038 -171.22(18) . . . . ?
C018 C035 C073 C063 -178.0(2) . . . . ?
C020 C018 C035 C032 25.5(3) . . . . ?
C020 C018 C035 C073 -157.06(19) . . . . ?
C020 C029 C054 C044 -2.4(3) . . . . ?
C020 C029 C054 C064 -178.76(18) . . . . ?
C023 C063 C073 C035 -0.4(3) . . . . ?
C024 C078 C088 C087 0.3(4) . . . . ?
C025 C013 C034 C016 -176.34(17) . . . . ?
C025 C013 C034 C033 1.1(3) . . . . ?
C027 C016 C034 C013 -28.1(2) . . . . ?
C027 C016 C034 C033 154.60(17) . . . . ?
C027 C016 C039 C052 -63.7(2) . . . . ?
C027 C016 C039 C069 114.4(2) . . . . ?
C028 C030 C041 N3 177.11(16) . . . . ?
C028 C030 C041 C068 -58.2(2) . . . . ?
C029 C020 C049 C038 4.9(3) . . . . ?
C029 C054 C064 C015 105.8(2) . . . . ?
C029 C054 C064 C019 -13.2(3) . . . . ?
C029 C054 C064 C055 -130.93(19) . . . . ?
C030 C028 C072 C070 -57.9(2) . . . . ?
C030 C041 C068 C070 57.3(2) . . . . ?
C031 C014 C033 C034 177.44(17) . . . . ?
C031 C014 C046 O3 4.1(3) . . . . ?
C031 C014 C046 C025 -173.67(16) . . . . ?
C032 C035 C073 C063 -0.5(3) . . . . ?
C033 C014 C031 C056 -119.70(19) . . . . ?
C033 C014 C031 C061 116.7(2) . . . . ?
C033 C014 C031 C066 -1.0(3) . . . . ?
C033 C014 C046 O3 -178.21(16) . . . . ?
C033 C014 C046 C025 4.0(3) . . . . ?
C034 C013 C025 C046 2.7(3) . . . . ?
C034 C013 C025 C060 -170.57(17) . . . . ?
C034 C016 C039 C052 57.6(2) . . . . ?
C034 C016 C039 C069 -124.2(2) . . . . ?
C035 C018 C020 C029 -109.7(2) . . . . ?
C035 C018 C020 C049 66.1(2) . . . . ?
C035 C032 C077 C023 -0.5(4) . . . . ?
C036 C087 C088 C078 0.2(4) . . . . ?
C037 C015 C048 C062 2.4(3) . . . . ?
C037 C015 C064 C019 -123.6(2) . . . . ?
C037 C015 C064 C054 114.7(2) . . . . ?
C037 C015 C064 C055 -6.8(3) . . . . ?
C038 C044 C054 C029 10.3(3) . . . . ?
C038 C044 C054 C064 -173.28(17) . . . . ?
C039 C016 C034 C013 -146.84(18) . . . . ?
C039 C016 C034 C033 35.8(2) . . . . ?
C039 C052 C076 C045 1.0(3) . . . . ?
C040 C016 C034 C013 91.0(2) . . . . ?
C040 C016 C034 C033 -86.4(2) . . . . ?
C040 C016 C039 C052 177.97(17) . . . . ?
C040 C016 C039 C069 -3.9(3) . . . . ?
C041 N3 C060 C025 62.9(2) . . . . ?
C041 C068 C070 C072 -55.5(2) . . . . ?
C042 C053 C057 N1 179.58(18) . . . . ?
C042 C053 C057 C043 55.9(2) . . . . ?
C043 C065 C079 C042 -59.4(3) . . . . ?
C044 C038 C049 C020 3.1(3) . . . . ?
C044 C038 C051 N1 63.9(2) . . . . ?
C044 C054 C064 C015 -70.5(2) . . . . ?
C044 C054 C064 C019 170.49(18) . . . . ?
C044 C054 C064 C055 52.7(2) . . . . ?
C045 C067 C069 C039 1.0(3) . . . . ?
C046 C014 C031 C056 57.9(2) . . . . ?
C046 C014 C031 C061 -65.6(2) . . . . ?
C046 C014 C031 C066 176.62(17) . . . . ?
C046 C014 C033 C034 -0.2(3) . . . . ?
C046 C025 C060 N3 60.0(2) . . . . ?
C048 C015 C037 C074 -1.5(3) . . . . ?
C048 C015 C064 C019 56.9(2) . . . . ?
C048 C015 C064 C054 -64.8(2) . . . . ?
C048 C015 C064 C055 173.71(18) . . . . ?
C049 C020 C029 C054 -5.3(3) . . . . ?
C049 C038 C044 O1 170.48(18) . . . . ?
C049 C038 C044 C054 -10.8(3) . . . . ?
C049 C038 C051 N1 -117.6(2) . . . . ?
C051 N1 C057 C043 -154.23(16) . . . . ?
C051 N1 C057 C053 82.7(2) . . . . ?
C051 C038 C044 O1 -11.1(3) . . . . ?
C051 C038 C044 C054 167.70(18) . . . . ?
C051 C038 C049 C020 -175.39(18) . . . . ?
C052 C039 C069 C067 -0.6(3) . . . . ?
C053 C042 C079 C065 56.5(3) . . . . ?
C056 C024 C078 C088 0.3(4) . . . . ?
C056 C036 C087 C088 -1.2(4) . . . . ?
C057 N1 C051 C038 62.3(2) . . . . ?
C057 C043 C065 C079 60.1(2) . . . . ?
C060 N3 C041 C030 -156.22(16) . . . . ?
C060 N3 C041 C068 79.9(2) . . . . ?
C060 C025 C046 O3 -9.9(3) . . . . ?
C060 C025 C046 C014 167.77(17) . . . . ?
C061 C031 C056 C024 -176.58(19) . . . . ?
C061 C031 C056 C036 2.8(3) . . . . ?
C062 C047 C074 C037 1.3(3) . . . . ?
C063 C023 C077 C032 -0.3(4) . . . . ?
C064 C015 C037 C074 178.98(18) . . . . ?
C064 C015 C048 C062 -178.02(18) . . . . ?
C065 C043 C057 N1 178.13(16) . . . . ?
C065 C043 C057 C053 -58.0(2) . . . . ?
C066 C031 C056 C024 -60.1(2) . . . . ?
C066 C031 C056 C036 119.3(2) . . . . ?
C067 C045 C076 C052 -0.6(3) . . . . ?
C068 C070 C072 C028 55.6(3) . . . . ?
C069 C039 C052 C076 -0.3(3) . . . . ?
C071 C018 C020 C029 9.4(3) . . . . ?
C071 C018 C020 C049 -174.77(19) . . . . ?
C071 C018 C035 C032 -96.7(2) . . . . ?
C071 C018 C035 C073 80.8(2) . . . . ?
C072 C028 C030 N4 -175.08(18) . . . . ?
C072 C028 C030 C041 59.0(2) . . . . ?
C074 C047 C062 C048 -0.3(3) . . . . ?
C076 C045 C067 C069 -0.3(3) . . . . ?
C077 C023 C063 C073 0.7(3) . . . . ?
C077 C032 C035 C018 178.5(2) . . . . ?
C077 C032 C035 C073 0.9(3) . . . . ?
C078 C024 C056 C031 178.2(2) . . . . ?
C078 C024 C056 C036 -1.2(3) . . . . ?
C079 C042 C053 C057 -55.0(3) . . . . ?
C087 C036 C056 C024 1.7(3) . . . . ?
C087 C036 C056 C031 -177.7(2) . . . . ?
C021 C080 C086 C089 -1.3(5) . . . . ?
C021 C081 C083 C089 -0.5(5) . . . . ?
C080 C021 C081 C083 0.0(5) . . . . ?
C080 C021 C081 C084 -178.9(3) . . . . ?
C080 C086 C089 C083 0.8(5) . . . . ?
C081 C021 C080 C086 0.9(5) . . . . ?
C081 C083 C089 C086 0.1(5) . . . . ?
C084 C081 C083 C089 178.4(3) . . . . ?
C5A O2 C5 C6 158(6) . . . . ?
C14 C15 C16 C17 -178.5 . . . . ?
C14 C15 C1A C19 178.5 . . . . ?
C15 C16 C17 C18 -0.1 . . . . ?
C16 C15 C1A C19 -0.3 . . . . ?
C16 C17 C18 C19 -0.1 . . . . ?
C17 C18 C19 C1A 0.1 . . . . ?
C18 C19 C1A C15 0.1 . . . . ?
C1A C15 C16 C17 0.3 . . . . ?
C0 C7 C11 C9 -178.2(18) . . . . ?
C0 C7 C12 C10 178(2) . . . . ?
C8 C9 C11 C7 -1(4) . . . . ?
C8 C10 C12 C7 2(4) . . . . ?
C9 C8 C10 C12 -5(3) . . . . ?
C10 C8 C9 C11 5(3) . . . . ?
C11 C7 C12 C10 2(4) . . . . ?
C12 C7 C11 C9 -3(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
