# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_pm094
_database_code_depnum_ccdc_archive 'CCDC 1062730'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H64 Cl In N2 O2'
_chemical_formula_weight         851.28

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                   11.7715(13)
_cell_length_b                   12.7462(15)
_cell_length_c                   15.4167(17)
_cell_angle_alpha                105.421(2)
_cell_angle_beta                 96.436(2)
_cell_angle_gamma                103.430(2)
_cell_volume                     2131.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    141947
_cell_measurement_theta_min      4.886
_cell_measurement_theta_max      60.231

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_T_max  0.900
_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_reflns_number            141946
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         30.16
_reflns_number_total             12569
_reflns_number_gt                12105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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 > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.6498P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12569
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.392
_refine_ls_restrained_S_all      1.392
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.006

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 0.9234(2) 0.3287(2) 0.49994(17) 0.0190(5) Uani 1 1 d . A .
H1 H 0.9674 0.3343 0.5573 0.023 Uiso 1 1 calc R . .
C2 C 0.6511(2) 0.5965(2) 0.48154(16) 0.0173(4) Uani 1 1 d . A .
H2 H 0.6265 0.6381 0.5334 0.021 Uiso 1 1 calc R . .
C9 C 0.6196(2) 0.61817(19) 0.39626(15) 0.0140(4) Uani 1 1 d . . .
C10 C 0.6672(2) 0.5796(2) 0.31669(16) 0.0151(4) Uani 1 1 d . A .
C11 C 0.6488(2) 0.6274(2) 0.24363(16) 0.0173(4) Uani 1 1 d . . .
C12 C 0.5786(2) 0.7018(2) 0.25195(17) 0.0205(5) Uani 1 1 d . . .
H12 H 0.5644 0.7308 0.2022 0.025 Uiso 1 1 calc R . .
C13 C 0.5267(2) 0.7377(2) 0.32873(17) 0.0184(4) Uani 1 1 d . . .
C14 C 0.5501(2) 0.6960(2) 0.40044(16) 0.0153(4) Uani 1 1 d . . .
H14 H 0.5189 0.7200 0.4543 0.018 Uiso 1 1 calc R . .
C15 C 0.9470(2) 0.25348(19) 0.42063(16) 0.0145(4) Uani 1 1 d . . .
C16 C 0.8966(2) 0.23900(19) 0.32818(16) 0.0146(4) Uani 1 1 d . A .
C17 C 0.9186(2) 0.1514(2) 0.25714(16) 0.0150(4) Uani 1 1 d . . .
C18 C 0.9967(2) 0.0936(2) 0.28166(17) 0.0165(4) Uani 1 1 d . . .
H18 H 1.0137 0.0381 0.2340 0.020 Uiso 1 1 calc R . .
C19 C 1.0528(2) 0.1106(2) 0.37169(17) 0.0163(4) Uani 1 1 d . . .
C20 C 1.0249(2) 0.1893(2) 0.44005(16) 0.0156(4) Uani 1 1 d . . .
H20 H 1.0586 0.2010 0.5019 0.019 Uiso 1 1 calc R . .
C21 C 0.4576(3) 0.8262(3) 0.33113(19) 0.0254(6) Uani 1 1 d . . .
C22 C 0.4088(3) 0.8535(3) 0.4203(2) 0.0387(8) Uani 1 1 d . . .
H22A H 0.3541 0.7848 0.4242 0.058 Uiso 1 1 calc R . .
H22B H 0.3664 0.9113 0.4208 0.058 Uiso 1 1 calc R . .
H22C H 0.4748 0.8818 0.4727 0.058 Uiso 1 1 calc R . .
C23 C 0.5409(3) 0.9353(3) 0.3252(2) 0.0304(6) Uani 1 1 d . . .
H23A H 0.6084 0.9632 0.3764 0.046 Uiso 1 1 calc R . .
H23B H 0.4975 0.9927 0.3281 0.046 Uiso 1 1 calc R . .
H23C H 0.5700 0.9196 0.2673 0.046 Uiso 1 1 calc R . .
C24 C 0.3525(3) 0.7822(3) 0.2492(2) 0.0328(7) Uani 1 1 d . . .
H24A H 0.3828 0.7656 0.1918 0.049 Uiso 1 1 calc R . .
H24B H 0.3098 0.8399 0.2509 0.049 Uiso 1 1 calc R . .
H24C H 0.2983 0.7130 0.2529 0.049 Uiso 1 1 calc R . .
C25 C 1.1395(2) 0.0421(2) 0.38844(18) 0.0175(4) Uani 1 1 d . . .
C26 C 1.1799(2) 0.0603(2) 0.49072(18) 0.0221(5) Uani 1 1 d . . .
H26A H 1.2211 0.1403 0.5211 0.033 Uiso 1 1 calc R . .
H26B H 1.2341 0.0141 0.4982 0.033 Uiso 1 1 calc R . .
H26C H 1.1105 0.0382 0.5181 0.033 Uiso 1 1 calc R . .
C27 C 1.0809(2) -0.0851(2) 0.3414(2) 0.0230(5) Uani 1 1 d . . .
H27A H 1.0074 -0.1085 0.3640 0.035 Uiso 1 1 calc R . .
H27B H 1.1356 -0.1284 0.3554 0.035 Uiso 1 1 calc R . .
H27C H 1.0625 -0.0995 0.2750 0.035 Uiso 1 1 calc R . .
C28 C 1.2489(2) 0.0799(2) 0.3470(2) 0.0227(5) Uani 1 1 d . . .
H28A H 1.2242 0.0670 0.2813 0.034 Uiso 1 1 calc R . .
H28B H 1.3051 0.0361 0.3561 0.034 Uiso 1 1 calc R . .
H28C H 1.2873 0.1605 0.3772 0.034 Uiso 1 1 calc R . .
C29 C 0.7076(2) 0.5998(2) 0.15963(17) 0.0194(5) Uani 1 1 d . . .
C30 C 0.6795(3) 0.6656(2) 0.09245(18) 0.0255(6) Uani 1 1 d . . .
H30A H 0.5924 0.6454 0.0714 0.031 Uiso 1 1 calc R . .
H30B H 0.7071 0.7479 0.1247 0.031 Uiso 1 1 calc R . .
C31 C 0.8436(3) 0.6346(2) 0.1898(2) 0.0236(5) Uani 1 1 d . . .
H31A H 0.8718 0.7168 0.2220 0.028 Uiso 1 1 calc R . .
H31B H 0.8652 0.5942 0.2330 0.028 Uiso 1 1 calc R . .
C32 C 0.6637(2) 0.4718(2) 0.10632(17) 0.0198(5) Uani 1 1 d . . .
H32A H 0.6816 0.4274 0.1473 0.024 Uiso 1 1 calc R . .
H32B H 0.5766 0.4499 0.0853 0.024 Uiso 1 1 calc R . .
C33 C 0.7402(3) 0.6386(3) 0.0091(2) 0.0320(7) Uani 1 1 d . . .
H33 H 0.7201 0.6821 -0.0329 0.038 Uiso 1 1 calc R . .
C34 C 0.6955(3) 0.5116(3) -0.0416(2) 0.0322(7) Uani 1 1 d . . .
H34A H 0.7341 0.4933 -0.0955 0.039 Uiso 1 1 calc R . .
H34B H 0.6085 0.4902 -0.0635 0.039 Uiso 1 1 calc R . .
C35 C 0.7248(3) 0.4452(2) 0.02354(18) 0.0240(5) Uani 1 1 d . . .
H35 H 0.6966 0.3623 -0.0096 0.029 Uiso 1 1 calc R . .
C36 C 0.8600(3) 0.4791(2) 0.0568(2) 0.0272(6) Uani 1 1 d . . .
H36A H 0.8795 0.4363 0.0988 0.033 Uiso 1 1 calc R . .
H36B H 0.8999 0.4601 0.0039 0.033 Uiso 1 1 calc R . .
C37 C 0.9048(3) 0.6065(2) 0.1068(2) 0.0294(6) Uani 1 1 d . . .
H37 H 0.9928 0.6281 0.1280 0.035 Uiso 1 1 calc R . .
C38 C 0.8747(3) 0.6722(3) 0.0411(2) 0.0348(7) Uani 1 1 d . . .
H38A H 0.9038 0.7545 0.0727 0.042 Uiso 1 1 calc R . .
H38B H 0.9142 0.6546 -0.0123 0.042 Uiso 1 1 calc R . .
C39 C 0.8501(2) 0.1158(2) 0.15849(16) 0.0158(4) Uani 1 1 d . . .
C40 C 0.8758(2) 0.2117(2) 0.11382(16) 0.0177(4) Uani 1 1 d . . .
H40A H 0.8573 0.2791 0.1520 0.021 Uiso 1 1 calc R . .
H40B H 0.9613 0.2327 0.1106 0.021 Uiso 1 1 calc R . .
C41 C 0.7155(2) 0.0792(2) 0.15954(17) 0.0189(4) Uani 1 1 d . . .
H41A H 0.6983 0.0155 0.1857 0.023 Uiso 1 1 calc R . .
H41B H 0.6925 0.1430 0.1990 0.023 Uiso 1 1 calc R . .
C42 C 0.8803(2) 0.0130(2) 0.09584(17) 0.0203(5) Uani 1 1 d . . .
H42A H 0.9660 0.0336 0.0929 0.024 Uiso 1 1 calc R . .
H42B H 0.8645 -0.0505 0.1223 0.024 Uiso 1 1 calc R . .
C43 C 0.8066(3) -0.0250(2) -0.00154(18) 0.0253(5) Uani 1 1 d . . .
H43 H 0.8282 -0.0913 -0.0401 0.030 Uiso 1 1 calc R . .
C44 C 0.8321(3) 0.0721(2) -0.04372(18) 0.0265(6) Uani 1 1 d . . .
H44A H 0.7841 0.0480 -0.1061 0.032 Uiso 1 1 calc R . .
H44B H 0.9171 0.0930 -0.0483 0.032 Uiso 1 1 calc R . .
C45 C 0.8010(2) 0.1744(2) 0.01672(17) 0.0206(5) Uani 1 1 d . . .
H45 H 0.8182 0.2383 -0.0103 0.025 Uiso 1 1 calc R . .
C46 C 0.6691(2) 0.1423(2) 0.02222(18) 0.0219(5) Uani 1 1 d . . .
H46A H 0.6202 0.1202 -0.0397 0.026 Uiso 1 1 calc R . .
H46B H 0.6488 0.2081 0.0613 0.026 Uiso 1 1 calc R . .
C47 C 0.6421(2) 0.0429(2) 0.06280(19) 0.0225(5) Uani 1 1 d . . .
H47 H 0.5556 0.0211 0.0655 0.027 Uiso 1 1 calc R . .
C48 C 0.6744(3) -0.0586(2) 0.0020(2) 0.0276(6) Uani 1 1 d . . .
H48A H 0.6563 -0.1231 0.0272 0.033 Uiso 1 1 calc R . .
H48B H 0.6269 -0.0824 -0.0606 0.033 Uiso 1 1 calc R . .
N1 N 0.8496(2) 0.3896(2) 0.50224(14) 0.0222(4) Uani 1 1 d . . .
N2 N 0.7093(2) 0.52627(19) 0.49438(14) 0.0220(4) Uani 1 1 d . . .
O1 O 0.83431(16) 0.30508(15) 0.30593(11) 0.0170(3) Uani 1 1 d . . .
O2 O 0.73151(16) 0.50588(15) 0.30884(12) 0.0174(3) Uani 1 1 d . . .
Cl1 Cl 0.54232(5) 0.25759(5) 0.35279(5) 0.02304(12) Uani 1 1 d . . .
In1 In 0.730638(14) 0.390371(13) 0.380820(10) 0.01128(4) Uani 1 1 d . A .
C3A C 0.8547(5) 0.4844(5) 0.5881(3) 0.0147(11) Uani 0.504(8) 1 d P A 1
H3A H 0.9120 0.5555 0.5874 0.018 Uiso 0.504(8) 1 calc PR A 1
C4A C 0.893(3) 0.455(3) 0.673(3) 0.0194(16) Uani 0.504(8) 1 d P A 1
H4A1 H 0.8416 0.3808 0.6708 0.023 Uiso 0.504(8) 1 calc PR A 1
H4A2 H 0.9758 0.4511 0.6768 0.023 Uiso 0.504(8) 1 calc PR A 1
C5A C 0.8822(7) 0.5482(7) 0.7593(4) 0.0231(13) Uani 0.504(8) 1 d P A 1
H5A1 H 0.9403 0.6208 0.7651 0.028 Uiso 0.504(8) 1 calc PR A 1
H5A2 H 0.9021 0.5260 0.8148 0.028 Uiso 0.504(8) 1 calc PR A 1
C6A C 0.7573(6) 0.5645(6) 0.7534(4) 0.0216(12) Uani 0.504(8) 1 d P A 1
H6A1 H 0.7548 0.6260 0.8076 0.026 Uiso 0.504(8) 1 calc PR A 1
H6A2 H 0.6996 0.4941 0.7532 0.026 Uiso 0.504(8) 1 calc PR A 1
C7A C 0.722(3) 0.595(3) 0.665(3) 0.0194(10) Uani 0.504(8) 1 d P A 1
H7A1 H 0.6410 0.6041 0.6604 0.023 Uiso 0.504(8) 1 calc PR A 1
H7A2 H 0.7778 0.6669 0.6659 0.023 Uiso 0.504(8) 1 calc PR A 1
C8A C 0.7283(5) 0.5004(5) 0.5829(3) 0.0139(11) Uani 0.504(8) 1 d P A 1
H8A H 0.6695 0.4282 0.5798 0.017 Uiso 0.504(8) 1 calc PR A 1
C3B C 0.8057(5) 0.4333(5) 0.5894(3) 0.0147(11) Uani 0.496(8) 1 d P A 2
H3B H 0.7287 0.3794 0.5891 0.018 Uiso 0.496(8) 1 calc PR A 2
C4B C 0.894(3) 0.456(3) 0.680(3) 0.0194(16) Uani 0.496(8) 1 d P A 2
H4B1 H 0.9707 0.5078 0.6805 0.023 Uiso 0.496(8) 1 calc PR A 2
H4B2 H 0.9084 0.3836 0.6846 0.023 Uiso 0.496(8) 1 calc PR A 2
C5B C 0.8428(8) 0.5065(7) 0.7610(4) 0.0248(14) Uani 0.496(8) 1 d P A 2
H5B1 H 0.7712 0.4500 0.7645 0.030 Uiso 0.496(8) 1 calc PR A 2
H5B2 H 0.9016 0.5245 0.8177 0.030 Uiso 0.496(8) 1 calc PR A 2
C6B C 0.8096(7) 0.6122(6) 0.7565(3) 0.0214(12) Uani 0.496(8) 1 d P A 2
H6B1 H 0.8825 0.6723 0.7610 0.026 Uiso 0.496(8) 1 calc PR A 2
H6B2 H 0.7717 0.6388 0.8092 0.026 Uiso 0.496(8) 1 calc PR A 2
C7B C 0.725(3) 0.592(3) 0.668(3) 0.0194(10) Uani 0.496(8) 1 d P A 2
H7B1 H 0.7082 0.6642 0.6660 0.023 Uiso 0.496(8) 1 calc PR A 2
H7B2 H 0.6492 0.5371 0.6656 0.023 Uiso 0.496(8) 1 calc PR A 2
C8B C 0.7838(6) 0.5464(5) 0.5863(3) 0.0148(11) Uani 0.496(8) 1 d P A 2
H8B H 0.8619 0.6017 0.5918 0.018 Uiso 0.496(8) 1 calc PR A 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
C1 N1 1.290(3) . ?
C1 C15 1.438(3) . ?
C1 H1 0.9500 . ?
C2 N2 1.288(3) . ?
C2 C9 1.440(3) . ?
C2 H2 0.9500 . ?
C9 C14 1.419(3) . ?
C9 C10 1.422(3) . ?
C10 O2 1.327(3) . ?
C10 C11 1.435(3) . ?
C11 C12 1.386(3) . ?
C11 C29 1.533(3) . ?
C12 C13 1.410(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 C21 1.532(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.420(3) . ?
C15 C16 1.428(3) . ?
C16 O1 1.322(3) . ?
C16 C17 1.436(3) . ?
C17 C18 1.385(3) . ?
C17 C39 1.536(3) . ?
C18 C19 1.406(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 C25 1.532(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.534(4) . ?
C21 C23 1.536(4) . ?
C21 C24 1.546(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.534(4) . ?
C25 C28 1.536(3) . ?
C25 C27 1.541(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.540(4) . ?
C29 C30 1.549(3) . ?
C29 C32 1.551(4) . ?
C30 C33 1.538(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C37 1.538(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C35 1.533(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C38 1.527(5) . ?
C33 C34 1.532(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.535(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.536(4) . ?
C35 H35 1.0000 . ?
C36 C37 1.535(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.536(4) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.543(3) . ?
C39 C41 1.547(3) . ?
C39 C42 1.548(3) . ?
C40 C45 1.541(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C47 1.531(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.539(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.526(4) . ?
C43 C44 1.532(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.534(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.530(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.542(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.537(4) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1 C3B 1.507(5) . ?
N1 C3A 1.520(5) . ?
N1 In1 2.212(2) . ?
N2 C8A 1.493(5) . ?
N2 C8B 1.505(5) . ?
N2 In1 2.194(2) . ?
O1 In1 2.0661(16) . ?
O2 In1 2.0648(16) . ?
Cl1 In1 2.3704(7) . ?
C3A C4A 1.50(4) . ?
C3A C8A 1.544(8) . ?
C3A H3A 1.0000 . ?
C4A C5A 1.56(4) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.529(10) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.56(4) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.51(4) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A 1.0000 . ?
C3B C8B 1.535(8) . ?
C3B C4B 1.57(4) . ?
C3B H3B 1.0000 . ?
C4B C5B 1.50(4) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.504(10) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.51(4) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.55(4) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B 1.0000 . ?

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 C15 127.6(2) . . ?
N1 C1 H1 116.2 . . ?
C15 C1 H1 116.2 . . ?
N2 C2 C9 126.4(2) . . ?
N2 C2 H2 116.8 . . ?
C9 C2 H2 116.8 . . ?
C14 C9 C10 120.8(2) . . ?
C14 C9 C2 114.7(2) . . ?
C10 C9 C2 123.9(2) . . ?
O2 C10 C9 123.2(2) . . ?
O2 C10 C11 119.0(2) . . ?
C9 C10 C11 117.7(2) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 C29 120.6(2) . . ?
C10 C11 C29 121.2(2) . . ?
C11 C12 C13 124.9(2) . . ?
C11 C12 H12 117.6 . . ?
C13 C12 H12 117.6 . . ?
C14 C13 C12 116.5(2) . . ?
C14 C13 C21 124.1(2) . . ?
C12 C13 C21 119.2(2) . . ?
C13 C14 C9 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C20 C15 C16 120.3(2) . . ?
C20 C15 C1 114.8(2) . . ?
C16 C15 C1 124.9(2) . . ?
O1 C16 C15 122.6(2) . . ?
O1 C16 C17 119.4(2) . . ?
C15 C16 C17 118.0(2) . . ?
C18 C17 C16 117.9(2) . . ?
C18 C17 C39 120.7(2) . . ?
C16 C17 C39 121.2(2) . . ?
C17 C18 C19 125.0(2) . . ?
C17 C18 H18 117.5 . . ?
C19 C18 H18 117.5 . . ?
C20 C19 C18 116.7(2) . . ?
C20 C19 C25 124.0(2) . . ?
C18 C19 C25 119.3(2) . . ?
C19 C20 C15 121.8(2) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C13 C21 C22 110.9(2) . . ?
C13 C21 C23 109.2(2) . . ?
C22 C21 C23 108.7(3) . . ?
C13 C21 C24 110.2(2) . . ?
C22 C21 C24 108.8(3) . . ?
C23 C21 C24 109.0(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C26 112.2(2) . . ?
C19 C25 C28 108.1(2) . . ?
C26 C25 C28 108.8(2) . . ?
C19 C25 C27 110.2(2) . . ?
C26 C25 C27 108.4(2) . . ?
C28 C25 C27 109.0(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C29 C31 109.8(2) . . ?
C11 C29 C30 111.74(19) . . ?
C31 C29 C30 107.0(2) . . ?
C11 C29 C32 111.0(2) . . ?
C31 C29 C32 109.5(2) . . ?
C30 C29 C32 107.7(2) . . ?
C33 C30 C29 111.3(2) . . ?
C33 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C33 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C37 C31 C29 110.9(2) . . ?
C37 C31 H31A 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C37 C31 H31B 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C35 C32 C29 110.4(2) . . ?
C35 C32 H32A 109.6 . . ?
C29 C32 H32A 109.6 . . ?
C35 C32 H32B 109.6 . . ?
C29 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 109.8(2) . . ?
C38 C33 C30 109.5(3) . . ?
C34 C33 C30 109.2(2) . . ?
C38 C33 H33 109.4 . . ?
C34 C33 H33 109.4 . . ?
C30 C33 H33 109.4 . . ?
C33 C34 C35 109.2(3) . . ?
C33 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C33 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C32 C35 C34 110.0(2) . . ?
C32 C35 C36 109.2(2) . . ?
C34 C35 C36 109.3(2) . . ?
C32 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C36 C35 H35 109.4 . . ?
C37 C36 C35 110.0(2) . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C36 C37 C38 109.3(3) . . ?
C36 C37 C31 109.2(2) . . ?
C38 C37 C31 109.6(2) . . ?
C36 C37 H37 109.6 . . ?
C38 C37 H37 109.6 . . ?
C31 C37 H37 109.6 . . ?
C33 C38 C37 109.2(2) . . ?
C33 C38 H38A 109.9 . . ?
C37 C38 H38A 109.9 . . ?
C33 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C17 C39 C40 112.5(2) . . ?
C17 C39 C41 108.57(19) . . ?
C40 C39 C41 109.38(19) . . ?
C17 C39 C42 112.13(19) . . ?
C40 C39 C42 107.07(19) . . ?
C41 C39 C42 107.0(2) . . ?
C45 C40 C39 110.9(2) . . ?
C45 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C45 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
C47 C41 C39 111.0(2) . . ?
C47 C41 H41A 109.4 . . ?
C39 C41 H41A 109.4 . . ?
C47 C41 H41B 109.4 . . ?
C39 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C39 111.4(2) . . ?
C43 C42 H42A 109.3 . . ?
C39 C42 H42A 109.3 . . ?
C43 C42 H42B 109.3 . . ?
C39 C42 H42B 109.3 . . ?
H42A C42 H42B 108.0 . . ?
C48 C43 C44 109.1(2) . . ?
C48 C43 C42 109.8(2) . . ?
C44 C43 C42 109.7(2) . . ?
C48 C43 H43 109.4 . . ?
C44 C43 H43 109.4 . . ?
C42 C43 H43 109.4 . . ?
C43 C44 C45 109.2(2) . . ?
C43 C44 H44A 109.8 . . ?
C45 C44 H44A 109.8 . . ?
C43 C44 H44B 109.8 . . ?
C45 C44 H44B 109.8 . . ?
H44A C44 H44B 108.3 . . ?
C46 C45 C44 109.6(2) . . ?
C46 C45 C40 109.2(2) . . ?
C44 C45 C40 109.7(2) . . ?
C46 C45 H45 109.4 . . ?
C44 C45 H45 109.4 . . ?
C40 C45 H45 109.4 . . ?
C45 C46 C47 109.5(2) . . ?
C45 C46 H46A 109.8 . . ?
C47 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
C47 C46 H46B 109.8 . . ?
H46A C46 H46B 108.2 . . ?
C41 C47 C48 109.7(2) . . ?
C41 C47 C46 109.3(2) . . ?
C48 C47 C46 109.4(2) . . ?
C41 C47 H47 109.5 . . ?
C48 C47 H47 109.5 . . ?
C46 C47 H47 109.5 . . ?
C43 C48 C47 109.2(2) . . ?
C43 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C43 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C1 N1 C3B 120.4(3) . . ?
C1 N1 C3A 121.0(3) . . ?
C3B N1 C3A 29.5(2) . . ?
C1 N1 In1 124.63(17) . . ?
C3B N1 In1 111.6(2) . . ?
C3A N1 In1 113.5(2) . . ?
C2 N2 C8A 123.1(3) . . ?
C2 N2 C8B 120.6(3) . . ?
C8A N2 C8B 29.2(2) . . ?
C2 N2 In1 122.22(17) . . ?
C8A N2 In1 111.0(2) . . ?
C8B N2 In1 116.3(2) . . ?
C16 O1 In1 129.19(15) . . ?
C10 O2 In1 126.59(14) . . ?
O2 In1 O1 95.88(7) . . ?
O2 In1 N2 83.93(7) . . ?
O1 In1 N2 151.87(8) . . ?
O2 In1 N1 133.07(9) . . ?
O1 In1 N1 85.27(7) . . ?
N2 In1 N1 74.88(8) . . ?
O2 In1 Cl1 112.57(6) . . ?
O1 In1 Cl1 105.62(6) . . ?
N2 In1 Cl1 100.29(7) . . ?
N1 In1 Cl1 112.15(7) . . ?
C4A C3A N1 111.3(14) . . ?
C4A C3A C8A 111.5(14) . . ?
N1 C3A C8A 105.9(4) . . ?
C4A C3A H3A 109.4 . . ?
N1 C3A H3A 109.4 . . ?
C8A C3A H3A 109.4 . . ?
C5A C4A C3A 110(2) . . ?
C5A C4A H4A1 109.8 . . ?
C3A C4A H4A1 109.8 . . ?
C5A C4A H4A2 109.7 . . ?
C3A C4A H4A2 109.7 . . ?
H4A1 C4A H4A2 108.2 . . ?
C4A C5A C6A 111.8(13) . . ?
C4A C5A H5A1 109.3 . . ?
C6A C5A H5A1 109.2 . . ?
C4A C5A H5A2 109.2 . . ?
C6A C5A H5A2 109.3 . . ?
H5A1 C5A H5A2 107.9 . . ?
C5A C6A C7A 110.0(13) . . ?
C5A C6A H6A1 109.7 . . ?
C7A C6A H6A1 109.6 . . ?
C5A C6A H6A2 109.6 . . ?
C7A C6A H6A2 109.7 . . ?
H6A1 C6A H6A2 108.2 . . ?
C8A C7A C6A 109(2) . . ?
C8A C7A H7A1 109.9 . . ?
C6A C7A H7A1 109.9 . . ?
C8A C7A H7A2 110.0 . . ?
C6A C7A H7A2 110.0 . . ?
H7A1 C7A H7A2 108.3 . . ?
N2 C8A C7A 113.2(14) . . ?
N2 C8A C3A 102.1(4) . . ?
C7A C8A C3A 110.9(13) . . ?
N2 C8A H8A 110.1 . . ?
C7A C8A H8A 110.1 . . ?
C3A C8A H8A 110.1 . . ?
N1 C3B C8B 105.2(4) . . ?
N1 C3B C4B 115.7(14) . . ?
C8B C3B C4B 108.0(13) . . ?
N1 C3B H3B 109.3 . . ?
C8B C3B H3B 109.3 . . ?
C4B C3B H3B 109.3 . . ?
C3B C4B C5B 110(2) . . ?
C3B C4B H4B1 109.7 . . ?
C5B C4B H4B1 109.7 . . ?
C3B C4B H4B2 109.7 . . ?
C5B C4B H4B2 109.6 . . ?
H4B1 C4B H4B2 108.2 . . ?
C6B C5B C4B 113.1(14) . . ?
C6B C5B H5B1 109.0 . . ?
C4B C5B H5B1 109.0 . . ?
C6B C5B H5B2 109.0 . . ?
C4B C5B H5B2 108.9 . . ?
H5B1 C5B H5B2 107.8 . . ?
C5B C6B C7B 111.8(14) . . ?
C5B C6B H6B1 109.3 . . ?
C7B C6B H6B1 109.3 . . ?
C5B C6B H6B2 109.3 . . ?
C7B C6B H6B2 109.3 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6B C7B C8B 109(2) . . ?
C6B C7B H7B1 109.9 . . ?
C8B C7B H7B1 109.9 . . ?
C6B C7B H7B2 110.0 . . ?
C8B C7B H7B2 110.0 . . ?
H7B1 C7B H7B2 108.3 . . ?
N2 C8B C7B 113.7(13) . . ?
N2 C8B C3B 107.5(4) . . ?
C7B C8B C3B 109.2(13) . . ?
N2 C8B H8B 108.8 . . ?
C7B C8B H8B 108.8 . . ?
C3B C8B H8B 108.8 . . ?

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
N2 C2 C9 C14 177.1(3) . . . . ?
N2 C2 C9 C10 -11.9(4) . . . . ?
C14 C9 C10 O2 -179.2(2) . . . . ?
C2 C9 C10 O2 10.4(4) . . . . ?
C14 C9 C10 C11 3.9(4) . . . . ?
C2 C9 C10 C11 -166.6(2) . . . . ?
O2 C10 C11 C12 178.2(2) . . . . ?
C9 C10 C11 C12 -4.7(4) . . . . ?
O2 C10 C11 C29 -3.3(4) . . . . ?
C9 C10 C11 C29 173.7(2) . . . . ?
C10 C11 C12 C13 2.4(4) . . . . ?
C29 C11 C12 C13 -176.1(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C11 C12 C13 C21 176.1(3) . . . . ?
C12 C13 C14 C9 -2.0(4) . . . . ?
C21 C13 C14 C9 -176.8(3) . . . . ?
C10 C9 C14 C13 -0.4(4) . . . . ?
C2 C9 C14 C13 170.8(2) . . . . ?
N1 C1 C15 C20 -174.2(3) . . . . ?
N1 C1 C15 C16 4.4(4) . . . . ?
C20 C15 C16 O1 -172.4(2) . . . . ?
C1 C15 C16 O1 9.0(4) . . . . ?
C20 C15 C16 C17 5.4(3) . . . . ?
C1 C15 C16 C17 -173.2(2) . . . . ?
O1 C16 C17 C18 171.7(2) . . . . ?
C15 C16 C17 C18 -6.1(3) . . . . ?
O1 C16 C17 C39 -13.4(3) . . . . ?
C15 C16 C17 C39 168.7(2) . . . . ?
C16 C17 C18 C19 2.8(4) . . . . ?
C39 C17 C18 C19 -172.1(2) . . . . ?
C17 C18 C19 C20 1.6(4) . . . . ?
C17 C18 C19 C25 -178.6(2) . . . . ?
C18 C19 C20 C15 -2.4(3) . . . . ?
C25 C19 C20 C15 177.8(2) . . . . ?
C16 C15 C20 C19 -1.1(4) . . . . ?
C1 C15 C20 C19 177.6(2) . . . . ?
C14 C13 C21 C22 -5.2(4) . . . . ?
C12 C13 C21 C22 -179.9(3) . . . . ?
C14 C13 C21 C23 114.6(3) . . . . ?
C12 C13 C21 C23 -60.1(3) . . . . ?
C14 C13 C21 C24 -125.7(3) . . . . ?
C12 C13 C21 C24 59.6(3) . . . . ?
C20 C19 C25 C26 7.1(3) . . . . ?
C18 C19 C25 C26 -172.8(2) . . . . ?
C20 C19 C25 C28 -113.0(3) . . . . ?
C18 C19 C25 C28 67.2(3) . . . . ?
C20 C19 C25 C27 128.0(3) . . . . ?
C18 C19 C25 C27 -51.9(3) . . . . ?
C12 C11 C29 C31 119.7(3) . . . . ?
C10 C11 C29 C31 -58.8(3) . . . . ?
C12 C11 C29 C30 1.1(4) . . . . ?
C10 C11 C29 C30 -177.3(2) . . . . ?
C12 C11 C29 C32 -119.1(3) . . . . ?
C10 C11 C29 C32 62.5(3) . . . . ?
C11 C29 C30 C33 179.2(3) . . . . ?
C31 C29 C30 C33 59.0(3) . . . . ?
C32 C29 C30 C33 -58.6(3) . . . . ?
C11 C29 C31 C37 179.4(2) . . . . ?
C30 C29 C31 C37 -59.2(3) . . . . ?
C32 C29 C31 C37 57.2(3) . . . . ?
C11 C29 C32 C35 -179.0(2) . . . . ?
C31 C29 C32 C35 -57.6(3) . . . . ?
C30 C29 C32 C35 58.4(3) . . . . ?
C29 C30 C33 C38 -60.3(3) . . . . ?
C29 C30 C33 C34 60.1(3) . . . . ?
C38 C33 C34 C35 60.7(3) . . . . ?
C30 C33 C34 C35 -59.5(3) . . . . ?
C29 C32 C35 C34 -60.5(3) . . . . ?
C29 C32 C35 C36 59.5(3) . . . . ?
C33 C34 C35 C32 60.3(3) . . . . ?
C33 C34 C35 C36 -59.6(3) . . . . ?
C32 C35 C36 C37 -60.9(3) . . . . ?
C34 C35 C36 C37 59.5(3) . . . . ?
C35 C36 C37 C38 -59.6(3) . . . . ?
C35 C36 C37 C31 60.3(3) . . . . ?
C29 C31 C37 C36 -58.7(3) . . . . ?
C29 C31 C37 C38 61.0(3) . . . . ?
C34 C33 C38 C37 -60.7(3) . . . . ?
C30 C33 C38 C37 59.3(3) . . . . ?
C36 C37 C38 C33 59.9(3) . . . . ?
C31 C37 C38 C33 -59.7(3) . . . . ?
C18 C17 C39 C40 -121.0(2) . . . . ?
C16 C17 C39 C40 64.4(3) . . . . ?
C18 C17 C39 C41 117.8(2) . . . . ?
C16 C17 C39 C41 -56.9(3) . . . . ?
C18 C17 C39 C42 -0.2(3) . . . . ?
C16 C17 C39 C42 -174.8(2) . . . . ?
C17 C39 C40 C45 -177.33(19) . . . . ?
C41 C39 C40 C45 -56.6(3) . . . . ?
C42 C39 C40 C45 59.0(3) . . . . ?
C17 C39 C41 C47 179.83(19) . . . . ?
C40 C39 C41 C47 56.7(3) . . . . ?
C42 C39 C41 C47 -59.0(2) . . . . ?
C17 C39 C42 C43 177.3(2) . . . . ?
C40 C39 C42 C43 -58.8(3) . . . . ?
C41 C39 C42 C43 58.4(3) . . . . ?
C39 C42 C43 C48 -59.9(3) . . . . ?
C39 C42 C43 C44 59.9(3) . . . . ?
C48 C43 C44 C45 61.4(3) . . . . ?
C42 C43 C44 C45 -58.9(3) . . . . ?
C43 C44 C45 C46 -60.5(3) . . . . ?
C43 C44 C45 C40 59.4(3) . . . . ?
C39 C40 C45 C46 59.3(3) . . . . ?
C39 C40 C45 C44 -60.9(3) . . . . ?
C44 C45 C46 C47 59.3(3) . . . . ?
C40 C45 C46 C47 -60.9(3) . . . . ?
C39 C41 C47 C48 60.9(3) . . . . ?
C39 C41 C47 C46 -59.1(3) . . . . ?
C45 C46 C47 C41 61.0(3) . . . . ?
C45 C46 C47 C48 -59.2(3) . . . . ?
C44 C43 C48 C47 -61.4(3) . . . . ?
C42 C43 C48 C47 58.9(3) . . . . ?
C41 C47 C48 C43 -59.6(3) . . . . ?
C46 C47 C48 C43 60.3(3) . . . . ?
C15 C1 N1 C3B 159.7(4) . . . . ?
C15 C1 N1 C3A -165.9(4) . . . . ?
C15 C1 N1 In1 2.2(4) . . . . ?
C9 C2 N2 C8A -173.8(4) . . . . ?
C9 C2 N2 C8B 151.7(4) . . . . ?
C9 C2 N2 In1 -17.5(4) . . . . ?
C15 C16 O1 In1 -29.5(3) . . . . ?
C17 C16 O1 In1 152.76(17) . . . . ?
C9 C10 O2 In1 23.0(3) . . . . ?
C11 C10 O2 In1 -160.13(18) . . . . ?
C10 O2 In1 O1 171.6(2) . . . . ?
C10 O2 In1 N2 -36.7(2) . . . . ?
C10 O2 In1 N1 -99.4(2) . . . . ?
C10 O2 In1 Cl1 61.9(2) . . . . ?
C16 O1 In1 O2 159.9(2) . . . . ?
C16 O1 In1 N2 71.8(3) . . . . ?
C16 O1 In1 N1 27.1(2) . . . . ?
C16 O1 In1 Cl1 -84.6(2) . . . . ?
C2 N2 In1 O2 33.3(2) . . . . ?
C8A N2 In1 O2 -167.7(3) . . . . ?
C8B N2 In1 O2 -136.3(3) . . . . ?
C2 N2 In1 O1 124.5(2) . . . . ?
C8A N2 In1 O1 -76.6(3) . . . . ?
C8B N2 In1 O1 -45.2(4) . . . . ?
C2 N2 In1 N1 171.1(2) . . . . ?
C8A N2 In1 N1 -30.0(3) . . . . ?
C8B N2 In1 N1 1.4(3) . . . . ?
C2 N2 In1 Cl1 -78.6(2) . . . . ?
C8A N2 In1 Cl1 80.4(3) . . . . ?
C8B N2 In1 Cl1 111.8(3) . . . . ?
C1 N1 In1 O2 -106.8(2) . . . . ?
C3B N1 In1 O2 94.0(3) . . . . ?
C3A N1 In1 O2 62.1(3) . . . . ?
C1 N1 In1 O1 -13.2(2) . . . . ?
C3B N1 In1 O1 -172.4(3) . . . . ?
C3A N1 In1 O1 155.7(3) . . . . ?
C1 N1 In1 N2 -173.1(3) . . . . ?
C3B N1 In1 N2 27.7(3) . . . . ?
C3A N1 In1 N2 -4.2(3) . . . . ?
C1 N1 In1 Cl1 91.8(2) . . . . ?
C3B N1 In1 Cl1 -67.4(3) . . . . ?
C3A N1 In1 Cl1 -99.3(3) . . . . ?
C1 N1 C3A C4A -33.8(15) . . . . ?
C3B N1 C3A C4A 64.1(15) . . . . ?
In1 N1 C3A C4A 156.8(14) . . . . ?
C1 N1 C3A C8A -155.1(4) . . . . ?
C3B N1 C3A C8A -57.1(6) . . . . ?
In1 N1 C3A C8A 35.6(5) . . . . ?
N1 C3A C4A C5A -173.3(13) . . . . ?
C8A C3A C4A C5A -55(2) . . . . ?
C3A C4A C5A C6A 55(2) . . . . ?
C4A C5A C6A C7A -57(2) . . . . ?
C5A C6A C7A C8A 59(2) . . . . ?
C2 N2 C8A C7A -25.0(14) . . . . ?
C8B N2 C8A C7A 69.6(14) . . . . ?
In1 N2 C8A C7A 176.3(13) . . . . ?
C2 N2 C8A C3A -144.3(4) . . . . ?
C8B N2 C8A C3A -49.7(5) . . . . ?
In1 N2 C8A C3A 57.0(5) . . . . ?
C6A C7A C8A N2 -173.7(12) . . . . ?
C6A C7A C8A C3A -60(2) . . . . ?
C4A C3A C8A N2 -179.2(14) . . . . ?
N1 C3A C8A N2 -58.1(5) . . . . ?
C4A C3A C8A C7A 60(2) . . . . ?
N1 C3A C8A C7A -179.0(14) . . . . ?
C1 N1 C3B C8B 148.8(4) . . . . ?
C3A N1 C3B C8B 48.8(5) . . . . ?
In1 N1 C3B C8B -51.0(5) . . . . ?
C1 N1 C3B C4B 29.7(15) . . . . ?
C3A N1 C3B C4B -70.3(15) . . . . ?
In1 N1 C3B C4B -170.1(14) . . . . ?
N1 C3B C4B C5B 175.9(13) . . . . ?
C8B C3B C4B C5B 58(2) . . . . ?
C3B C4B C5B C6B -55(2) . . . . ?
C4B C5B C6B C7B 55(2) . . . . ?
C5B C6B C7B C8B -57(2) . . . . ?
C2 N2 C8B C7B 40.1(15) . . . . ?
C8A N2 C8B C7B -63.9(15) . . . . ?
In1 N2 C8B C7B -150.1(14) . . . . ?
C2 N2 C8B C3B 161.1(4) . . . . ?
C8A N2 C8B C3B 57.2(6) . . . . ?
In1 N2 C8B C3B -29.0(6) . . . . ?
C6B C7B C8B N2 -178.4(13) . . . . ?
C6B C7B C8B C3B 61(2) . . . . ?
N1 C3B C8B N2 50.1(6) . . . . ?
C4B C3B C8B N2 174.2(14) . . . . ?
N1 C3B C8B C7B 174.0(14) . . . . ?
C4B C3B C8B C7B -62(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.16
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.090
_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 1062731'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2012
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C73 H103.50 In2 N8.50 O6'
_chemical_formula_weight         1425.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   15.0752(9)
_cell_length_b                   22.4148(14)
_cell_length_c                   23.2893(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7869.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             2988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_exptl_absorpt_coefficient_mu    0.637
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42732
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.261
_diffrn_reflns_theta_max         30.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             21833
_reflns_number_gt                17468
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.905

_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)+(0.0539P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6494 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.008(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         21833
_refine_ls_number_parameters     972
_refine_ls_number_restraints     1495
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1120
_refine_ls_wR_factor_gt          0.1033
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.997
_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_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 1.0467(3) 0.2411(2) 0.2037(2) 0.0190(10) Uani 1 1 d . U . . .
H1 H 1.0729 0.2661 0.2320 0.023 Uiso 1 1 calc R U . . .
C2 C 1.1223(3) 0.0396(2) 0.1927(2) 0.0204(10) Uani 1 1 d . U . . .
H2 H 1.1766 0.0336 0.2126 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0357(3) 0.1634(2) 0.2762(2) 0.0195(9) Uani 1 1 d . U . . .
H3 H 0.9784 0.1463 0.2903 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0990(3) 0.1111(2) 0.2656(2) 0.0207(11) Uani 1 1 d . U . . .
H4 H 1.1589 0.1279 0.2566 0.025 Uiso 1 1 calc R U . . .
C5 C 1.0716(4) 0.2038(2) 0.3235(2) 0.0253(12) Uani 1 1 d . U . . .
H5A H 1.0302 0.2373 0.3303 0.030 Uiso 1 1 calc R U . . .
H5B H 1.1298 0.2204 0.3120 0.030 Uiso 1 1 calc R U . . .
C6 C 1.1074(4) 0.0735(3) 0.3206(2) 0.0313(13) Uani 1 1 d . U . . .
H6A H 1.0489 0.0563 0.3307 0.038 Uiso 1 1 calc R U . . .
H6B H 1.1494 0.0402 0.3141 0.038 Uiso 1 1 calc R U . . .
C7 C 1.0819(4) 0.1661(3) 0.3791(2) 0.0333(14) Uani 1 1 d . U . . .
H7A H 1.1078 0.1912 0.4097 0.040 Uiso 1 1 calc R U . . .
H7B H 1.0226 0.1527 0.3921 0.040 Uiso 1 1 calc R U . . .
C8 C 1.1404(4) 0.1121(3) 0.3696(2) 0.0343(14) Uani 1 1 d . U . . .
H8A H 1.1422 0.0881 0.4053 0.041 Uiso 1 1 calc R U . . .
H8B H 1.2015 0.1256 0.3611 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0421(3) 0.2639(2) 0.1454(2) 0.0196(10) Uani 1 1 d . U . . .
C10 C 1.0328(3) 0.2264(2) 0.0967(2) 0.0177(10) Uani 1 1 d . U . . .
C11 C 1.0373(3) 0.2543(2) 0.0414(2) 0.0199(10) Uani 1 1 d . U . . .
C12 C 1.0453(3) 0.3160(2) 0.0374(2) 0.0229(10) Uani 1 1 d . U . . .
H12 H 1.0449 0.3335 0.0003 0.027 Uiso 1 1 calc R U . . .
C13 C 1.0540(3) 0.3537(2) 0.0852(2) 0.0212(10) Uani 1 1 d . U . . .
C14 C 1.0545(3) 0.3264(2) 0.1380(2) 0.0211(10) Uani 1 1 d . U . . .
H14 H 1.0636 0.3503 0.1711 0.025 Uiso 1 1 calc R U . . .
C15 C 1.0602(4) 0.4214(2) 0.0770(3) 0.0284(12) Uani 1 1 d . U . . .
C16 C 1.0844(4) 0.4537(3) 0.1332(3) 0.0341(14) Uani 1 1 d . U . . .
H16A H 1.1402 0.4377 0.1483 0.051 Uiso 1 1 calc R U . . .
H16B H 1.0371 0.4476 0.1615 0.051 Uiso 1 1 calc R U . . .
H16C H 1.0911 0.4965 0.1258 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9711(5) 0.4453(3) 0.0554(3) 0.0424(16) Uani 1 1 d . U . . .
H17A H 0.9767 0.4879 0.0467 0.064 Uiso 1 1 calc R U . . .
H17B H 0.9259 0.4396 0.0852 0.064 Uiso 1 1 calc R U . . .
H17C H 0.9537 0.4237 0.0207 0.064 Uiso 1 1 calc R U . . .
C18 C 1.1325(5) 0.4366(3) 0.0329(3) 0.0464(18) Uani 1 1 d . U . . .
H18A H 1.1190 0.4168 -0.0037 0.070 Uiso 1 1 calc R U . . .
H18B H 1.1901 0.4227 0.0470 0.070 Uiso 1 1 calc R U . . .
H18C H 1.1345 0.4798 0.0270 0.070 Uiso 1 1 calc R U . . .
C19 C 1.0319(4) 0.2149(2) -0.0111(2) 0.0292(12) Uani 1 1 d . U . . .
H19A H 1.0370 0.2394 -0.0457 0.044 Uiso 1 1 calc R U . . .
H19B H 0.9749 0.1939 -0.0113 0.044 Uiso 1 1 calc R U . . .
H19C H 1.0803 0.1857 -0.0102 0.044 Uiso 1 1 calc R U . . .
C20 C 1.1104(3) 0.0054(2) 0.1415(2) 0.0210(10) Uani 1 1 d . U . . .
C21 C 1.0321(3) 0.0078(2) 0.1059(2) 0.0218(10) Uani 1 1 d . U . . .
C22 C 1.0322(4) -0.0270(2) 0.0551(2) 0.0246(11) Uani 1 1 d . U . . .
C23 C 1.1055(4) -0.0624(3) 0.0416(3) 0.0294(12) Uani 1 1 d . U . . .
H23 H 1.1034 -0.0858 0.0076 0.035 Uiso 1 1 calc R U . . .
C24 C 1.1819(4) -0.0651(2) 0.0755(3) 0.0267(12) Uani 1 1 d . U . . .
C25 C 1.1823(3) -0.0307(2) 0.1247(2) 0.0226(11) Uani 1 1 d . U . . .
H25 H 1.2336 -0.0315 0.1484 0.027 Uiso 1 1 calc R U . . .
C26 C 1.2661(4) -0.0985(2) 0.0560(3) 0.0315(13) Uani 1 1 d . U . . .
C27 C 1.3177(5) -0.1246(4) 0.1060(3) 0.061(2) Uani 1 1 d . U . . .
H27A H 1.3739 -0.1411 0.0920 0.092 Uiso 1 1 calc R U . . .
H27B H 1.2828 -0.1564 0.1240 0.092 Uiso 1 1 calc R U . . .
H27C H 1.3298 -0.0933 0.1343 0.092 Uiso 1 1 calc R U . . .
C28 C 1.3262(4) -0.0534(3) 0.0254(3) 0.0387(15) Uani 1 1 d . U . . .
H28A H 1.3450 -0.0227 0.0527 0.058 Uiso 1 1 calc R U . . .
H28B H 1.2935 -0.0348 -0.0062 0.058 Uiso 1 1 calc R U . . .
H28C H 1.3785 -0.0740 0.0102 0.058 Uiso 1 1 calc R U . . .
C29 C 1.2446(6) -0.1495(3) 0.0139(4) 0.064(2) Uani 1 1 d . U . . .
H29A H 1.2995 -0.1701 0.0031 0.096 Uiso 1 1 calc R U . . .
H29B H 1.2164 -0.1330 -0.0206 0.096 Uiso 1 1 calc R U . . .
H29C H 1.2041 -0.1778 0.0323 0.096 Uiso 1 1 calc R U . . .
C30 C 0.9510(5) -0.0254(3) 0.0174(3) 0.0374(14) Uani 1 1 d . U . . .
H30A H 0.9593 -0.0523 -0.0153 0.056 Uiso 1 1 calc R U . . .
H30B H 0.9417 0.0154 0.0033 0.056 Uiso 1 1 calc R U . . .
H30C H 0.8991 -0.0380 0.0396 0.056 Uiso 1 1 calc R U . . .
C31 C 0.8124(4) 0.1937(3) 0.0916(2) 0.0279(12) Uani 1 1 d . U . . .
H31A H 0.8563 0.2221 0.0758 0.033 Uiso 1 1 calc R U . . .
H31B H 0.7552 0.2149 0.0956 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8011(5) 0.1425(3) 0.0503(3) 0.0471(18) Uani 1 1 d . U . . .
H32A H 0.8590 0.1242 0.0427 0.071 Uiso 1 1 calc R U . . .
H32B H 0.7759 0.1573 0.0142 0.071 Uiso 1 1 calc R U . . .
H32C H 0.7612 0.1127 0.0670 0.071 Uiso 1 1 calc R U . . .
C33 C 0.5991(3) 0.2431(3) 0.1807(2) 0.0273(12) Uani 1 1 d . U . . .
H33 H 0.5704 0.2808 0.1829 0.033 Uiso 1 1 calc R U . . .
C34 C 0.8237(3) 0.2275(2) 0.3273(2) 0.0221(11) Uani 1 1 d . U . . .
H34 H 0.8485 0.2622 0.3442 0.027 Uiso 1 1 calc R U . . .
C35 C 0.7222(3) 0.2971(2) 0.2195(3) 0.0257(11) Uani 1 1 d . U . . .
H35 H 0.6885 0.3111 0.2540 0.031 Uiso 1 1 calc R U . . .
C36 C 0.8183(3) 0.2826(2) 0.2381(2) 0.0220(11) Uani 1 1 d . U . . .
H36 H 0.8526 0.2724 0.2027 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7246(4) 0.3483(3) 0.1749(3) 0.0378(15) Uani 1 1 d . U . . .
H37A H 0.7571 0.3350 0.1403 0.045 Uiso 1 1 calc R U . . .
H37B H 0.6633 0.3588 0.1634 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8623(4) 0.3373(2) 0.2652(2) 0.0254(11) Uani 1 1 d . U . . .
H38A H 0.9238 0.3276 0.2767 0.031 Uiso 1 1 calc R U . . .
H38B H 0.8291 0.3495 0.3000 0.031 Uiso 1 1 calc R U . . .
C39 C 0.7700(4) 0.4029(3) 0.2002(3) 0.0403(16) Uani 1 1 d . U . . .
H39A H 0.7734 0.4346 0.1706 0.048 Uiso 1 1 calc R U . . .
H39B H 0.7342 0.4184 0.2326 0.048 Uiso 1 1 calc R U . . .
C40 C 0.8627(4) 0.3885(2) 0.2213(3) 0.0321(12) Uani 1 1 d . U . . .
H40A H 0.8889 0.4245 0.2391 0.039 Uiso 1 1 calc R U . . .
H40B H 0.9002 0.3771 0.1882 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5471(3) 0.1948(2) 0.1582(2) 0.0232(10) Uani 1 1 d . U . . .
C42 C 0.5765(3) 0.1349(3) 0.1534(2) 0.0276(13) Uani 1 1 d . U . . .
C43 C 0.5184(3) 0.0934(3) 0.1273(3) 0.0315(13) Uani 1 1 d . U . . .
C44 C 0.4339(3) 0.1115(3) 0.1087(2) 0.0355(15) Uani 1 1 d . U . . .
H44 H 0.3961 0.0827 0.0915 0.043 Uiso 1 1 calc R U . . .
C45 C 0.4031(3) 0.1699(3) 0.1142(3) 0.0349(15) Uani 1 1 d . U . . .
C46 C 0.4602(4) 0.2108(3) 0.1392(2) 0.0309(13) Uani 1 1 d . U . . .
H46 H 0.4409 0.2508 0.1438 0.037 Uiso 1 1 calc R U . . .
C47 C 0.3092(4) 0.1864(4) 0.0947(3) 0.0443(18) Uani 1 1 d . U . . .
C48 C 0.2884(4) 0.2537(4) 0.1031(4) 0.051(2) Uani 1 1 d . U . . .
H48A H 0.2285 0.2623 0.0890 0.076 Uiso 1 1 calc R U . . .
H48B H 0.3315 0.2777 0.0817 0.076 Uiso 1 1 calc R U . . .
H48C H 0.2920 0.2637 0.1440 0.076 Uiso 1 1 calc R U . . .
C49 C 0.3026(5) 0.1760(5) 0.0305(4) 0.073(3) Uani 1 1 d . U . . .
H49A H 0.3070 0.1332 0.0224 0.109 Uiso 1 1 calc R U . . .
H49B H 0.3509 0.1971 0.0110 0.109 Uiso 1 1 calc R U . . .
H49C H 0.2455 0.1911 0.0165 0.109 Uiso 1 1 calc R U . . .
C50 C 0.2440(4) 0.1522(4) 0.1293(5) 0.082(3) Uani 1 1 d . U . . .
H50A H 0.1838 0.1615 0.1161 0.123 Uiso 1 1 calc R U . . .
H50B H 0.2499 0.1632 0.1698 0.123 Uiso 1 1 calc R U . . .
H50C H 0.2552 0.1094 0.1248 0.123 Uiso 1 1 calc R U . . .
C51 C 0.5493(4) 0.0295(3) 0.1215(3) 0.0421(16) Uani 1 1 d . U . . .
H51A H 0.5063 0.0070 0.0986 0.063 Uiso 1 1 calc R U . . .
H51B H 0.5544 0.0115 0.1597 0.063 Uiso 1 1 calc R U . . .
H51C H 0.6073 0.0286 0.1025 0.063 Uiso 1 1 calc R U . . .
C52 C 0.8023(3) 0.1779(2) 0.3654(2) 0.0229(11) Uani 1 1 d . U . . .
C53 C 0.7450(3) 0.1297(2) 0.3486(2) 0.0232(10) Uani 1 1 d . U . . .
C54 C 0.7268(3) 0.0853(3) 0.3917(2) 0.0261(12) Uani 1 1 d . U . . .
C55 C 0.7592(4) 0.0917(2) 0.4465(2) 0.0284(12) Uani 1 1 d . U . . .
H55 H 0.7453 0.0618 0.4740 0.034 Uiso 1 1 calc R U . . .
C56 C 0.8122(3) 0.1404(2) 0.4643(2) 0.0246(11) Uani 1 1 d . U . . .
C57 C 0.8325(3) 0.1819(2) 0.4225(2) 0.0238(11) Uani 1 1 d . U . . .
H57 H 0.8686 0.2149 0.4328 0.029 Uiso 1 1 calc R U . . .
C58 C 0.8446(3) 0.1472(2) 0.5265(2) 0.0290(12) Uani 1 1 d D U . . .
C59 C 0.9435(4) 0.1309(4) 0.5281(4) 0.043(3) Uani 0.725(11) 1 d D U P A 1
H59A H 0.9515 0.0900 0.5144 0.065 Uiso 0.725(11) 1 calc R U P A 1
H59B H 0.9654 0.1341 0.5676 0.065 Uiso 0.725(11) 1 calc R U P A 1
H59C H 0.9768 0.1583 0.5034 0.065 Uiso 0.725(11) 1 calc R U P A 1
C60 C 0.8313(7) 0.2108(3) 0.5475(4) 0.054(3) Uani 0.725(11) 1 d D U P A 1
H60A H 0.8523 0.2141 0.5872 0.081 Uiso 0.725(11) 1 calc R U P A 1
H60B H 0.7682 0.2209 0.5459 0.081 Uiso 0.725(11) 1 calc R U P A 1
H60C H 0.8650 0.2382 0.5231 0.081 Uiso 0.725(11) 1 calc R U P A 1
C61 C 0.7960(6) 0.1036(4) 0.5674(3) 0.039(2) Uani 0.725(11) 1 d D U P A 1
H61A H 0.8044 0.0625 0.5539 0.059 Uiso 0.725(11) 1 calc R U P A 1
H61B H 0.7325 0.1130 0.5680 0.059 Uiso 0.725(11) 1 calc R U P A 1
H61C H 0.8203 0.1075 0.6062 0.059 Uiso 0.725(11) 1 calc R U P A 1
C62 C 0.6695(4) 0.0325(3) 0.3755(3) 0.0384(15) Uani 1 1 d . U . . .
H62A H 0.6701 0.0032 0.4067 0.058 Uiso 1 1 calc R U . . .
H62B H 0.6928 0.0140 0.3404 0.058 Uiso 1 1 calc R U . . .
H62C H 0.6086 0.0460 0.3688 0.058 Uiso 1 1 calc R U . . .
C63 C 0.8543(4) 0.0348(3) 0.2477(3) 0.0304(13) Uani 1 1 d . U . . .
H63A H 0.8366 0.0371 0.2886 0.036 Uiso 1 1 calc R U . . .
H63B H 0.9131 0.0152 0.2459 0.036 Uiso 1 1 calc R U . . .
C64 C 0.7878(5) -0.0029(3) 0.2157(4) 0.0484(18) Uani 1 1 d . U . . .
H64A H 0.7295 0.0165 0.2169 0.073 Uiso 1 1 calc R U . . .
H64B H 0.7838 -0.0423 0.2337 0.073 Uiso 1 1 calc R U . . .
H64C H 0.8067 -0.0073 0.1757 0.073 Uiso 1 1 calc R U . . .
N1 N 1.0183(2) 0.19000(18) 0.22002(19) 0.0186(8) Uani 1 1 d . U . . .
N2 N 1.0683(2) 0.07748(18) 0.21508(19) 0.0184(8) Uani 1 1 d . U . . .
N3 N 0.6805(3) 0.2414(2) 0.1984(2) 0.0263(10) Uani 1 1 d . U . . .
N4 N 0.8117(2) 0.22803(19) 0.27301(19) 0.0190(9) Uani 1 1 d . U . . .
O1 O 1.0249(2) 0.16772(15) 0.09761(15) 0.0199(7) Uani 1 1 d . U . . .
O2 O 0.9611(2) 0.03954(16) 0.11807(16) 0.0234(8) Uani 1 1 d . U . . .
O3 O 0.8414(2) 0.17403(17) 0.14703(15) 0.0228(8) Uani 1 1 d . U . . .
O4 O 0.6538(2) 0.11430(18) 0.17193(18) 0.0299(9) Uani 1 1 d . U . . .
O5 O 0.7058(2) 0.12463(19) 0.29839(16) 0.0270(8) Uani 1 1 d . U . . .
O6 O 0.8616(2) 0.09355(16) 0.22512(16) 0.0225(8) Uani 1 1 d . U . . .
In1 In 0.95726(2) 0.12069(2) 0.16243(2) 0.01752(8) Uani 1 1 d . U . . .
In2 In 0.75404(2) 0.15565(2) 0.21833(2) 0.02020(8) Uani 1 1 d . U . . .
N5 N 1.0083(6) 0.3050(3) 0.4353(4) 0.078(3) Uani 1 1 d D U . . .
C65 C 1.0347(5) 0.3375(4) 0.3994(4) 0.057(2) Uani 1 1 d D U . . .
C66 C 1.0690(5) 0.3791(4) 0.3524(3) 0.059(2) Uani 1 1 d D U . . .
H66A H 1.1149 0.3586 0.3300 0.088 Uiso 1 1 calc R U . . .
H66B H 1.0943 0.4150 0.3699 0.088 Uiso 1 1 calc R U . . .
H66C H 1.0199 0.3904 0.3270 0.088 Uiso 1 1 calc R U . . .
N6 N 1.2339(6) 0.3162(5) 0.2681(5) 0.034(2) Uani 0.5 1 d D U P . .
C67 C 1.2977(11) 0.3367(7) 0.2600(8) 0.071(5) Uani 0.5 1 d D U P . .
C68 C 1.3911(12) 0.3698(12) 0.2534(11) 0.114(10) Uani 0.5 1 d D U P . .
H68A H 1.4030 0.3771 0.2127 0.170 Uiso 0.5 1 calc R U P . .
H68B H 1.4381 0.3446 0.2695 0.170 Uiso 0.5 1 calc R U P . .
H68C H 1.3894 0.4078 0.2741 0.170 Uiso 0.5 1 calc R U P . .
N7 N 1.0425(16) 0.2361(9) 0.6769(9) 0.058(6) Uani 0.381(12) 1 d D U P B 1
C69 C 1.0535(11) 0.2634(8) 0.6357(8) 0.046(5) Uani 0.381(12) 1 d D U P B 1
C70 C 1.074(3) 0.2943(17) 0.5778(11) 0.033(5) Uani 0.381(12) 1 d D U P B 1
H70A H 1.1370 0.3035 0.5755 0.050 Uiso 0.381(12) 1 calc R U P B 1
H70B H 1.0393 0.3313 0.5750 0.050 Uiso 0.381(12) 1 calc R U P B 1
H70C H 1.0572 0.2677 0.5462 0.050 Uiso 0.381(12) 1 calc R U P B 1
N7B N 1.0019(16) 0.2205(15) 0.6968(12) 0.088(10) Uani 0.337(10) 1 d D U P C 2
C69B C 0.9440(14) 0.2541(10) 0.7019(9) 0.058(7) Uani 0.337(10) 1 d D U P C 2
C70B C 0.8628(14) 0.2932(12) 0.7131(11) 0.064(7) Uani 0.337(10) 1 d D U P C 2
H70D H 0.8094 0.2683 0.7137 0.095 Uiso 0.337(10) 1 calc R U P C 2
H70E H 0.8575 0.3232 0.6826 0.095 Uiso 0.337(10) 1 calc R U P C 2
H70F H 0.8694 0.3133 0.7503 0.095 Uiso 0.337(10) 1 calc R U P C 2
N7C N 0.9582(13) 0.3666(8) 0.5950(7) 0.038(5) Uani 0.290(10) 1 d D U P D 3
C69C C 1.0145(12) 0.3326(9) 0.5849(8) 0.025(4) Uani 0.290(10) 1 d D U P D 3
C70C C 1.085(3) 0.290(2) 0.5621(19) 0.033(5) Uani 0.290(10) 1 d D U P D 3
H70G H 1.0840 0.2530 0.5846 0.050 Uiso 0.290(10) 1 calc R U P D 3
H70H H 1.1435 0.3085 0.5652 0.050 Uiso 0.290(10) 1 calc R U P D 3
H70I H 1.0724 0.2806 0.5217 0.050 Uiso 0.290(10) 1 calc R U P D 3
N8 N 1.0036(8) 0.5973(7) 0.6309(7) 0.101(6) Uani 0.682(12) 1 d D U P E 4
C71 C 0.9504(11) 0.5767(8) 0.5998(8) 0.090(6) Uani 0.682(12) 1 d D U P E 4
C72 C 0.8767(15) 0.5590(9) 0.5557(9) 0.072(6) Uani 0.682(12) 1 d D U P E 4
H72A H 0.8599 0.5172 0.5616 0.108 Uiso 0.682(12) 1 calc R U P E 4
H72B H 0.8993 0.5642 0.5166 0.108 Uiso 0.682(12) 1 calc R U P E 4
H72C H 0.8246 0.5846 0.5613 0.108 Uiso 0.682(12) 1 calc R U P E 4
N8B N 0.875(2) 0.4593(18) 0.6097(14) 0.19(3) Uani 0.318(12) 1 d D U P E 5
C71B C 0.878(2) 0.5073(17) 0.5885(16) 0.070(9) Uani 0.318(12) 1 d D U P E 5
C72B C 0.903(6) 0.569(2) 0.565(4) 0.16(3) Uani 0.318(12) 1 d D U P E 5
N9 N 0.8351(18) 0.4705(19) 0.760(2) 0.197(19) Uani 0.51(2) 1 d D U P F 6
C73 C 0.906(3) 0.460(2) 0.745(4) 0.109(8) Uani 0.51(2) 1 d D U P F 6
C74 C 0.9999(9) 0.4505(9) 0.7223(8) 0.060(6) Uani 0.51(2) 1 d D U P F 6
H74A H 1.0235 0.4883 0.7076 0.090 Uiso 0.51(2) 1 calc R U P F 6
H74B H 0.9983 0.4211 0.6912 0.090 Uiso 0.51(2) 1 calc R U P F 6
H74C H 1.0381 0.4359 0.7533 0.090 Uiso 0.51(2) 1 calc R U P F 6
N9B N 0.866(2) 0.4818(19) 0.7735(13) 0.139(13) Uani 0.49(2) 1 d D U P F 7
C73B C 0.910(3) 0.447(2) 0.748(4) 0.109(8) Uani 0.49(2) 1 d D U P F 7
C74B C 0.963(2) 0.3909(12) 0.7281(9) 0.115(11) Uani 0.49(2) 1 d D U P F 7
H74D H 1.0261 0.3970 0.7354 0.173 Uiso 0.49(2) 1 calc R U P F 7
H74E H 0.9530 0.3847 0.6870 0.173 Uiso 0.49(2) 1 calc R U P F 7
H74F H 0.9421 0.3558 0.7494 0.173 Uiso 0.49(2) 1 calc R U P F 7
C59B C 0.8767(18) 0.0879(7) 0.5506(12) 0.084(12) Uani 0.275(11) 1 d D U P A 2
H59D H 0.8969 0.0935 0.5902 0.126 Uiso 0.275(11) 1 calc R U P A 2
H59E H 0.9260 0.0730 0.5271 0.126 Uiso 0.275(11) 1 calc R U P A 2
H59F H 0.8280 0.0590 0.5498 0.126 Uiso 0.275(11) 1 calc R U P A 2
C60B C 0.9204(13) 0.1934(9) 0.5300(11) 0.066(10) Uani 0.275(11) 1 d D U P A 2
H60D H 0.9401 0.1972 0.5699 0.098 Uiso 0.275(11) 1 calc R U P A 2
H60E H 0.8989 0.2322 0.5163 0.098 Uiso 0.275(11) 1 calc R U P A 2
H60F H 0.9701 0.1803 0.5060 0.098 Uiso 0.275(11) 1 calc R U P A 2
C61B C 0.7659(12) 0.1705(12) 0.5613(11) 0.070(10) Uani 0.275(11) 1 d D U P A 2
H61D H 0.7836 0.1755 0.6015 0.105 Uiso 0.275(11) 1 calc R U P A 2
H61E H 0.7168 0.1419 0.5589 0.105 Uiso 0.275(11) 1 calc R U P A 2
H61F H 0.7467 0.2090 0.5457 0.105 Uiso 0.275(11) 1 calc R U P A 2
H72D H 0.9604 0.5629 0.5416 0.105 Uiso 0.318(12) 1 d . U P E 5
H72E H 0.9070 0.5994 0.5875 0.105 Uiso 0.318(12) 1 d . U P E 5
H72F H 0.8604 0.5786 0.5307 0.105 Uiso 0.318(12) 1 d . U P E 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.280(6) . ?
C1 C9 1.453(7) . ?
C1 H1 0.9500 . ?
C2 N2 1.287(6) . ?
C2 C20 1.426(7) . ?
C2 H2 0.9500 . ?
C3 N1 1.461(6) . ?
C3 C5 1.525(7) . ?
C3 C4 1.533(7) . ?
C3 H3 1.0000 . ?
C4 N2 1.472(6) . ?
C4 C6 1.538(8) . ?
C4 H4 1.0000 . ?
C5 C7 1.553(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C8 1.517(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.419(7) . ?
C9 C14 1.424(7) . ?
C10 O1 1.321(6) . ?
C10 C11 1.432(7) . ?
C11 C12 1.390(7) . ?
C11 C19 1.511(7) . ?
C12 C13 1.405(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(7) . ?
C13 C15 1.533(7) . ?
C14 H14 0.9500 . ?
C15 C17 1.531(9) . ?
C15 C18 1.536(9) . ?
C15 C16 1.541(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.409(7) . ?
C20 C21 1.444(7) . ?
C21 O2 1.316(6) . ?
C21 C22 1.417(7) . ?
C22 C23 1.397(8) . ?
C22 C30 1.507(8) . ?
C23 C24 1.398(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(8) . ?
C24 C26 1.542(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.518(10) . ?
C26 C28 1.532(8) . ?
C26 C29 1.542(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O3 1.432(6) . ?
C31 C32 1.508(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N3 1.294(7) . ?
C33 C41 1.436(8) . ?
C33 H33 0.9500 . ?
C34 N4 1.277(7) . ?
C34 C52 1.458(8) . ?
C34 H34 0.9500 . ?
C35 N3 1.483(7) . ?
C35 C36 1.548(7) . ?
C35 C37 1.549(8) . ?
C35 H35 1.0000 . ?
C36 N4 1.471(7) . ?
C36 C38 1.531(8) . ?
C36 H36 1.0000 . ?
C37 C39 1.521(9) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C40 1.537(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.516(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.418(8) . ?
C41 C46 1.428(7) . ?
C42 O4 1.326(6) . ?
C42 C43 1.415(8) . ?
C43 C44 1.406(8) . ?
C43 C51 1.511(9) . ?
C44 C45 1.394(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(9) . ?
C45 C47 1.532(8) . ?
C46 H46 0.9500 . ?
C47 C50 1.484(10) . ?
C47 C49 1.516(11) . ?
C47 C48 1.554(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C57 1.409(8) . ?
C52 C53 1.438(7) . ?
C53 O5 1.315(6) . ?
C53 C54 1.440(7) . ?
C54 C55 1.374(8) . ?
C54 C62 1.513(8) . ?
C55 C56 1.414(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(8) . ?
C56 C58 1.535(8) . ?
C57 H57 0.9500 . ?
C58 C60 1.519(8) . ?
C58 C59B 1.523(10) . ?
C58 C61B 1.529(10) . ?
C58 C59 1.536(7) . ?
C58 C60B 1.544(10) . ?
C58 C61 1.551(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 O6 1.423(7) . ?
C63 C64 1.508(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N1 In1 2.250(4) . ?
N2 In1 2.290(4) . ?
N3 In2 2.267(5) . ?
N4 In2 2.238(4) . ?
O1 In1 2.105(3) . ?
O2 In1 2.093(4) . ?
O3 In1 2.147(3) . ?
O3 In2 2.159(4) . ?
O4 In2 2.076(4) . ?
O5 In2 2.118(4) . ?
O6 In1 2.141(4) . ?
O6 In2 2.143(3) . ?
N5 C65 1.178(10) . ?
C65 C66 1.530(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N6 C67 1.082(15) . ?
C67 C68 1.598(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N7 C69 1.150(17) . ?
C69 C70 1.55(2) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N7B C69B 1.158(19) . ?
C69B C70B 1.529(19) . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
N7C C69C 1.165(17) . ?
C69C C70C 1.52(2) . ?
C70C H70G 0.9800 . ?
C70C H70H 0.9800 . ?
C70C H70I 0.9800 . ?
N8 C71 1.176(15) . ?
C71 C72 1.564(18) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N8B C71B 1.18(2) . ?
C71B C72B 1.54(2) . ?
C72B H72D 1.04(9) . ?
C72B H72E 0.85(8) . ?
C72B H72F 1.04(8) . ?
N9 C73 1.144(19) . ?
C73 C74 1.53(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
N9B C73B 1.17(2) . ?
C73B C74B 1.57(2) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?

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 C9 125.2(5) . . ?
N1 C1 H1 117.4 . . ?
C9 C1 H1 117.4 . . ?
N2 C2 C20 127.8(5) . . ?
N2 C2 H2 116.1 . . ?
C20 C2 H2 116.1 . . ?
N1 C3 C5 117.9(4) . . ?
N1 C3 C4 106.2(4) . . ?
C5 C3 C4 110.4(4) . . ?
N1 C3 H3 107.3 . . ?
C5 C3 H3 107.3 . . ?
C4 C3 H3 107.3 . . ?
N2 C4 C3 108.9(4) . . ?
N2 C4 C6 114.3(4) . . ?
C3 C4 C6 109.7(4) . . ?
N2 C4 H4 107.9 . . ?
C3 C4 H4 107.9 . . ?
C6 C4 H4 107.9 . . ?
C3 C5 C7 108.3(5) . . ?
C3 C5 H5A 110.0 . . ?
C7 C5 H5A 110.0 . . ?
C3 C5 H5B 110.0 . . ?
C7 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C8 C6 C4 109.9(5) . . ?
C8 C6 H6A 109.7 . . ?
C4 C6 H6A 109.7 . . ?
C8 C6 H6B 109.7 . . ?
C4 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C5 111.8(5) . . ?
C8 C7 H7A 109.2 . . ?
C5 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C5 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C6 112.0(5) . . ?
C7 C8 H8A 109.2 . . ?
C6 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C6 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C14 119.9(5) . . ?
C10 C9 C1 123.0(4) . . ?
C14 C9 C1 117.0(4) . . ?
O1 C10 C9 125.8(5) . . ?
O1 C10 C11 117.0(4) . . ?
C9 C10 C11 117.1(4) . . ?
C12 C11 C10 119.9(5) . . ?
C12 C11 C19 122.1(5) . . ?
C10 C11 C19 117.9(4) . . ?
C11 C12 C13 123.6(5) . . ?
C11 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C14 C13 C12 116.2(5) . . ?
C14 C13 C15 123.6(5) . . ?
C12 C13 C15 120.2(5) . . ?
C13 C14 C9 123.2(5) . . ?
C13 C14 H14 118.4 . . ?
C9 C14 H14 118.4 . . ?
C17 C15 C13 109.5(5) . . ?
C17 C15 C18 109.0(6) . . ?
C13 C15 C18 110.3(5) . . ?
C17 C15 C16 108.8(5) . . ?
C13 C15 C16 111.9(5) . . ?
C18 C15 C16 107.3(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C2 116.3(5) . . ?
C25 C20 C21 119.4(5) . . ?
C2 C20 C21 124.3(5) . . ?
O2 C21 C22 118.6(5) . . ?
O2 C21 C20 124.1(5) . . ?
C22 C21 C20 117.3(5) . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 C30 121.7(5) . . ?
C21 C22 C30 118.2(5) . . ?
C22 C23 C24 123.4(5) . . ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C25 C24 C23 116.6(5) . . ?
C25 C24 C26 120.8(5) . . ?
C23 C24 C26 122.2(5) . . ?
C24 C25 C20 123.2(5) . . ?
C24 C25 H25 118.4 . . ?
C20 C25 H25 118.4 . . ?
C27 C26 C28 108.0(6) . . ?
C27 C26 C29 108.0(6) . . ?
C28 C26 C29 108.5(5) . . ?
C27 C26 C24 112.5(5) . . ?
C28 C26 C24 107.7(5) . . ?
C29 C26 C24 111.9(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C32 112.1(5) . . ?
O3 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
O3 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C41 127.6(5) . . ?
N3 C33 H33 116.2 . . ?
C41 C33 H33 116.2 . . ?
N4 C34 C52 125.4(5) . . ?
N4 C34 H34 117.3 . . ?
C52 C34 H34 117.3 . . ?
N3 C35 C36 108.2(4) . . ?
N3 C35 C37 114.3(5) . . ?
C36 C35 C37 108.8(4) . . ?
N3 C35 H35 108.5 . . ?
C36 C35 H35 108.5 . . ?
C37 C35 H35 108.5 . . ?
N4 C36 C38 117.9(5) . . ?
N4 C36 C35 105.4(4) . . ?
C38 C36 C35 110.6(4) . . ?
N4 C36 H36 107.5 . . ?
C38 C36 H36 107.5 . . ?
C35 C36 H36 107.5 . . ?
C39 C37 C35 110.3(5) . . ?
C39 C37 H37A 109.6 . . ?
C35 C37 H37A 109.6 . . ?
C39 C37 H37B 109.6 . . ?
C35 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C36 C38 C40 109.0(5) . . ?
C36 C38 H38A 109.9 . . ?
C40 C38 H38A 109.9 . . ?
C36 C38 H38B 109.9 . . ?
C40 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C37 111.6(5) . . ?
C40 C39 H39A 109.3 . . ?
C37 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C37 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 C38 111.8(5) . . ?
C39 C40 H40A 109.3 . . ?
C38 C40 H40A 109.3 . . ?
C39 C40 H40B 109.3 . . ?
C38 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C42 C41 C46 119.9(5) . . ?
C42 C41 C33 125.0(4) . . ?
C46 C41 C33 115.1(5) . . ?
O4 C42 C43 117.0(5) . . ?
O4 C42 C41 125.3(5) . . ?
C43 C42 C41 117.7(5) . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 C51 121.7(6) . . ?
C42 C43 C51 118.1(5) . . ?
C45 C44 C43 123.0(6) . . ?
C45 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C46 C45 C44 116.9(5) . . ?
C46 C45 C47 122.6(6) . . ?
C44 C45 C47 120.4(6) . . ?
C45 C46 C41 122.3(6) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
C50 C47 C49 114.4(8) . . ?
C50 C47 C45 109.0(6) . . ?
C49 C47 C45 108.5(6) . . ?
C50 C47 C48 107.3(6) . . ?
C49 C47 C48 105.1(7) . . ?
C45 C47 C48 112.5(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 119.9(5) . . ?
C57 C52 C34 117.1(5) . . ?
C53 C52 C34 122.7(5) . . ?
O5 C53 C52 125.2(5) . . ?
O5 C53 C54 118.4(5) . . ?
C52 C53 C54 116.4(5) . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 C62 121.2(5) . . ?
C53 C54 C62 118.3(5) . . ?
C54 C55 C56 123.6(5) . . ?
C54 C55 H55 118.2 . . ?
C56 C55 H55 118.2 . . ?
C57 C56 C55 116.0(5) . . ?
C57 C56 C58 121.8(5) . . ?
C55 C56 C58 122.2(5) . . ?
C56 C57 C52 123.5(5) . . ?
C56 C57 H57 118.3 . . ?
C52 C57 H57 118.3 . . ?
C59B C58 C61B 110.5(9) . . ?
C60 C58 C56 110.9(5) . . ?
C59B C58 C56 111.2(11) . . ?
C61B C58 C56 106.6(11) . . ?
C60 C58 C59 110.0(6) . . ?
C56 C58 C59 108.0(5) . . ?
C59B C58 C60B 109.3(8) . . ?
C61B C58 C60B 108.5(8) . . ?
C56 C58 C60B 110.7(11) . . ?
C60 C58 C61 109.3(5) . . ?
C56 C58 C61 111.5(5) . . ?
C59 C58 C61 107.0(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C54 C62 H62A 109.5 . . ?
C54 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C54 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O6 C63 C64 112.8(5) . . ?
O6 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
O6 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1 N1 C3 124.8(4) . . ?
C1 N1 In1 125.3(4) . . ?
C3 N1 In1 109.0(3) . . ?
C2 N2 C4 117.6(4) . . ?
C2 N2 In1 121.6(4) . . ?
C4 N2 In1 116.2(3) . . ?
C33 N3 C35 118.8(5) . . ?
C33 N3 In2 123.7(4) . . ?
C35 N3 In2 116.0(3) . . ?
C34 N4 C36 123.0(5) . . ?
C34 N4 In2 127.7(4) . . ?
C36 N4 In2 108.3(3) . . ?
C10 O1 In1 123.7(3) . . ?
C21 O2 In1 126.8(3) . . ?
C31 O3 In1 124.7(3) . . ?
C31 O3 In2 124.5(3) . . ?
In1 O3 In2 105.16(15) . . ?
C42 O4 In2 130.8(4) . . ?
C53 O5 In2 126.9(3) . . ?
C63 O6 In1 124.5(3) . . ?
C63 O6 In2 124.8(3) . . ?
In1 O6 In2 105.96(15) . . ?
O2 In1 O1 93.90(14) . . ?
O2 In1 O6 96.21(14) . . ?
O1 In1 O6 163.33(13) . . ?
O2 In1 O3 115.08(14) . . ?
O1 In1 O3 89.75(13) . . ?
O6 In1 O3 73.97(13) . . ?
O2 In1 N1 152.06(14) . . ?
O1 In1 N1 83.31(15) . . ?
O6 In1 N1 93.74(15) . . ?
O3 In1 N1 92.76(14) . . ?
O2 In1 N2 82.91(15) . . ?
O1 In1 N2 103.98(14) . . ?
O6 In1 N2 90.41(14) . . ?
O3 In1 N2 156.89(14) . . ?
N1 In1 N2 70.95(14) . . ?
O4 In2 O5 93.55(15) . . ?
O4 In2 O6 107.40(14) . . ?
O5 In2 O6 88.94(14) . . ?
O4 In2 O3 97.39(15) . . ?
O5 In2 O3 161.59(13) . . ?
O6 In2 O3 73.69(13) . . ?
O4 In2 N4 154.50(14) . . ?
O5 In2 N4 82.56(15) . . ?
O6 In2 N4 97.75(14) . . ?
O3 In2 N4 93.57(15) . . ?
O4 In2 N3 85.15(16) . . ?
O5 In2 N3 106.91(16) . . ?
O6 In2 N3 159.40(15) . . ?
O3 In2 N3 88.80(15) . . ?
N4 In2 N3 72.09(16) . . ?
N5 C65 C66 179.3(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N6 C67 C68 175.1(18) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 C70 174(2) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7B C69B C70B 174(3) . . ?
C69B C70B H70D 109.5 . . ?
C69B C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C69B C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
N7C C69C C70C 171(3) . . ?
C69C C70C H70G 109.5 . . ?
C69C C70C H70H 109.5 . . ?
H70G C70C H70H 109.5 . . ?
C69C C70C H70I 109.5 . . ?
H70G C70C H70I 109.5 . . ?
H70H C70C H70I 109.5 . . ?
N8 C71 C72 171(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8B C71B C72B 168(5) . . ?
C71B C72B H72D 105(5) . . ?
C71B C72B H72E 121(7) . . ?
H72D C72B H72E 111(7) . . ?
C71B C72B H72F 108(5) . . ?
H72D C72B H72F 98(7) . . ?
H72E C72B H72F 111(7) . . ?
N9 C73 C74 176(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N9B C73B C74B 166(8) . . ?
C73B C74B H74D 109.5 . . ?
C73B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C73B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C58 C59B H59D 109.5 . . ?
C58 C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58 C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C58 C60B H60D 109.5 . . ?
C58 C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C58 C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
C58 C61B H61D 109.5 . . ?
C58 C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C58 C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 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
N1 C3 C4 N2 -43.9(5) . . . . ?
C5 C3 C4 N2 -172.9(4) . . . . ?
N1 C3 C4 C6 -169.7(4) . . . . ?
C5 C3 C4 C6 61.3(6) . . . . ?
N1 C3 C5 C7 178.4(4) . . . . ?
C4 C3 C5 C7 -59.3(6) . . . . ?
N2 C4 C6 C8 179.3(4) . . . . ?
C3 C4 C6 C8 -58.0(6) . . . . ?
C3 C5 C7 C8 56.3(6) . . . . ?
C5 C7 C8 C6 -55.5(7) . . . . ?
C4 C6 C8 C7 55.6(7) . . . . ?
N1 C1 C9 C10 -21.3(8) . . . . ?
N1 C1 C9 C14 163.6(5) . . . . ?
C14 C9 C10 O1 176.8(4) . . . . ?
C1 C9 C10 O1 1.8(8) . . . . ?
C14 C9 C10 C11 0.6(7) . . . . ?
C1 C9 C10 C11 -174.4(5) . . . . ?
O1 C10 C11 C12 179.8(4) . . . . ?
C9 C10 C11 C12 -3.7(7) . . . . ?
O1 C10 C11 C19 0.6(7) . . . . ?
C9 C10 C11 C19 177.1(5) . . . . ?
C10 C11 C12 C13 3.4(8) . . . . ?
C19 C11 C12 C13 -177.4(5) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
C11 C12 C13 C15 -178.6(5) . . . . ?
C12 C13 C14 C9 -3.5(7) . . . . ?
C15 C13 C14 C9 175.2(5) . . . . ?
C10 C9 C14 C13 3.1(8) . . . . ?
C1 C9 C14 C13 178.4(5) . . . . ?
C14 C13 C15 C17 -110.1(6) . . . . ?
C12 C13 C15 C17 68.5(7) . . . . ?
C14 C13 C15 C18 129.9(6) . . . . ?
C12 C13 C15 C18 -51.4(7) . . . . ?
C14 C13 C15 C16 10.5(7) . . . . ?
C12 C13 C15 C16 -170.8(5) . . . . ?
N2 C2 C20 C25 176.7(5) . . . . ?
N2 C2 C20 C21 -0.7(9) . . . . ?
C25 C20 C21 O2 179.1(5) . . . . ?
C2 C20 C21 O2 -3.6(8) . . . . ?
C25 C20 C21 C22 0.0(7) . . . . ?
C2 C20 C21 C22 177.4(5) . . . . ?
O2 C21 C22 C23 -178.3(5) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
O2 C21 C22 C30 0.6(7) . . . . ?
C20 C21 C22 C30 179.7(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C30 C22 C23 C24 -179.9(5) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C22 C23 C24 C26 -172.4(5) . . . . ?
C23 C24 C25 C20 0.5(8) . . . . ?
C26 C24 C25 C20 173.4(5) . . . . ?
C2 C20 C25 C24 -178.3(5) . . . . ?
C21 C20 C25 C24 -0.7(8) . . . . ?
C25 C24 C26 C27 38.8(8) . . . . ?
C23 C24 C26 C27 -148.8(6) . . . . ?
C25 C24 C26 C28 -80.1(7) . . . . ?
C23 C24 C26 C28 92.3(7) . . . . ?
C25 C24 C26 C29 160.7(6) . . . . ?
C23 C24 C26 C29 -26.9(8) . . . . ?
N3 C35 C36 N4 -46.6(6) . . . . ?
C37 C35 C36 N4 -171.4(5) . . . . ?
N3 C35 C36 C38 -175.1(4) . . . . ?
C37 C35 C36 C38 60.1(6) . . . . ?
N3 C35 C37 C39 -178.9(5) . . . . ?
C36 C35 C37 C39 -57.9(6) . . . . ?
N4 C36 C38 C40 179.5(4) . . . . ?
C35 C36 C38 C40 -59.1(6) . . . . ?
C35 C37 C39 C40 56.4(7) . . . . ?
C37 C39 C40 C38 -56.1(7) . . . . ?
C36 C38 C40 C39 56.7(6) . . . . ?
N3 C33 C41 C42 2.4(10) . . . . ?
N3 C33 C41 C46 -176.8(6) . . . . ?
C46 C41 C42 O4 -176.7(5) . . . . ?
C33 C41 C42 O4 4.1(9) . . . . ?
C46 C41 C42 C43 2.6(8) . . . . ?
C33 C41 C42 C43 -176.6(5) . . . . ?
O4 C42 C43 C44 177.5(5) . . . . ?
C41 C42 C43 C44 -1.8(8) . . . . ?
O4 C42 C43 C51 -1.1(8) . . . . ?
C41 C42 C43 C51 179.5(6) . . . . ?
C42 C43 C44 C45 0.4(9) . . . . ?
C51 C43 C44 C45 179.0(6) . . . . ?
C43 C44 C45 C46 0.3(9) . . . . ?
C43 C44 C45 C47 -178.2(6) . . . . ?
C44 C45 C46 C41 0.5(8) . . . . ?
C47 C45 C46 C41 178.9(5) . . . . ?
C42 C41 C46 C45 -2.0(8) . . . . ?
C33 C41 C46 C45 177.3(5) . . . . ?
C46 C45 C47 C50 -116.0(8) . . . . ?
C44 C45 C47 C50 62.4(9) . . . . ?
C46 C45 C47 C49 118.8(8) . . . . ?
C44 C45 C47 C49 -62.8(9) . . . . ?
C46 C45 C47 C48 3.0(9) . . . . ?
C44 C45 C47 C48 -178.7(6) . . . . ?
N4 C34 C52 C57 170.6(5) . . . . ?
N4 C34 C52 C53 -16.2(8) . . . . ?
C57 C52 C53 O5 172.8(5) . . . . ?
C34 C52 C53 O5 -0.3(8) . . . . ?
C57 C52 C53 C54 -4.1(7) . . . . ?
C34 C52 C53 C54 -177.2(5) . . . . ?
O5 C53 C54 C55 -173.6(5) . . . . ?
C52 C53 C54 C55 3.6(7) . . . . ?
O5 C53 C54 C62 5.0(7) . . . . ?
C52 C53 C54 C62 -177.9(5) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C62 C54 C55 C56 -179.3(5) . . . . ?
C54 C55 C56 C57 -1.5(8) . . . . ?
C54 C55 C56 C58 177.9(5) . . . . ?
C55 C56 C57 C52 0.9(8) . . . . ?
C58 C56 C57 C52 -178.5(5) . . . . ?
C53 C52 C57 C56 2.0(8) . . . . ?
C34 C52 C57 C56 175.5(5) . . . . ?
C57 C56 C58 C60 44.9(7) . . . . ?
C55 C56 C58 C60 -134.4(6) . . . . ?
C57 C56 C58 C59B -137.9(12) . . . . ?
C55 C56 C58 C59B 42.8(13) . . . . ?
C57 C56 C58 C61B 101.6(12) . . . . ?
C55 C56 C58 C61B -77.7(12) . . . . ?
C57 C56 C58 C59 -75.7(7) . . . . ?
C55 C56 C58 C59 104.9(6) . . . . ?
C57 C56 C58 C60B -16.1(12) . . . . ?
C55 C56 C58 C60B 164.5(11) . . . . ?
C57 C56 C58 C61 166.9(5) . . . . ?
C55 C56 C58 C61 -12.4(7) . . . . ?
C9 C1 N1 C3 169.7(5) . . . . ?
C9 C1 N1 In1 1.9(7) . . . . ?
C5 C3 N1 C1 14.5(7) . . . . ?
C4 C3 N1 C1 -110.0(5) . . . . ?
C5 C3 N1 In1 -176.0(3) . . . . ?
C4 C3 N1 In1 59.5(4) . . . . ?
C20 C2 N2 C4 -174.8(5) . . . . ?
C20 C2 N2 In1 -19.7(7) . . . . ?
C3 C4 N2 C2 166.2(4) . . . . ?
C6 C4 N2 C2 -70.7(6) . . . . ?
C3 C4 N2 In1 9.8(5) . . . . ?
C6 C4 N2 In1 132.8(4) . . . . ?
C41 C33 N3 C35 179.3(5) . . . . ?
C41 C33 N3 In2 -15.3(8) . . . . ?
C36 C35 N3 C33 179.7(5) . . . . ?
C37 C35 N3 C33 -59.0(7) . . . . ?
C36 C35 N3 In2 13.1(6) . . . . ?
C37 C35 N3 In2 134.5(4) . . . . ?
C52 C34 N4 C36 168.0(4) . . . . ?
C52 C34 N4 In2 0.7(7) . . . . ?
C38 C36 N4 C34 14.8(7) . . . . ?
C35 C36 N4 C34 -109.2(5) . . . . ?
C38 C36 N4 In2 -175.8(4) . . . . ?
C35 C36 N4 In2 60.2(4) . . . . ?
C9 C10 O1 In1 35.0(6) . . . . ?
C11 C10 O1 In1 -148.8(3) . . . . ?
C22 C21 O2 In1 -149.2(4) . . . . ?
C20 C21 O2 In1 31.7(7) . . . . ?
C32 C31 O3 In1 54.7(6) . . . . ?
C32 C31 O3 In2 -94.8(5) . . . . ?
C43 C42 O4 In2 -174.1(4) . . . . ?
C41 C42 O4 In2 5.2(8) . . . . ?
C52 C53 O5 In2 31.2(7) . . . . ?
C54 C53 O5 In2 -151.9(4) . . . . ?
C64 C63 O6 In1 -93.8(5) . . . . ?
C64 C63 O6 In2 58.4(7) . . . . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.096

_shelxl_version_number           2012-9


_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_pm096
_database_code_depnum_ccdc_archive 'CCDC 1062732'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-06-22 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 H46 Cl In N4 O2'
_chemical_formula_weight         693.02

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           Monoclinic
_symmetry_space_group_name_H-M   'C2   '

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

_cell_length_a                   36.780(4)
_cell_length_b                   8.3688(8)
_cell_length_c                   24.188(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.260(2)
_cell_angle_gamma                90.00
_cell_volume                     6733.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9351
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.06

_exptl_crystal_description       Irregular
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_T_max  0.8705
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            133172
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         30.09
_reflns_number_total             19766
_reflns_number_gt                18669
_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    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0219P)²+5.3238P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.031(9)
_refine_ls_number_reflns         19766
_refine_ls_number_parameters     777
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0487
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.12780(5) 0.4389(2) 0.31164(8) 0.0113(3) Uani 1 1 d . . .
H1 H 0.1081 0.5056 0.2843 0.014 Uiso 1 1 calc R . .
C2 C 0.26932(5) 0.3888(2) 0.30879(8) 0.0090(3) Uani 1 1 d . . .
H2 H 0.2746 0.4385 0.2786 0.011 Uiso 1 1 calc R . .
C3 C 0.17088(4) 0.54255(19) 0.26678(7) 0.0099(3) Uani 1 1 d . . .
H3 H 0.1859 0.6341 0.2910 0.012 Uiso 1 1 calc R . .
C4 C 0.13439(6) 0.6074(3) 0.21214(9) 0.0134(4) Uani 1 1 d . . .
H4A H 0.1182 0.5190 0.1882 0.016 Uiso 1 1 calc R . .
H4B H 0.1180 0.6702 0.2265 0.016 Uiso 1 1 calc R . .
C5 C 0.14739(5) 0.7111(2) 0.17197(7) 0.0150(3) Uani 1 1 d . . .
H5A H 0.1612 0.8051 0.1947 0.018 Uiso 1 1 calc R . .
H5B H 0.1238 0.7464 0.1365 0.018 Uiso 1 1 calc R . .
C6 C 0.17516(5) 0.6205(2) 0.15080(8) 0.0159(3) Uani 1 1 d . . .
H6A H 0.1840 0.6915 0.1272 0.019 Uiso 1 1 calc R . .
H6B H 0.1605 0.5327 0.1245 0.019 Uiso 1 1 calc R . .
C7 C 0.21181(6) 0.5552(3) 0.20516(9) 0.0127(4) Uani 1 1 d . . .
H7A H 0.2282 0.4931 0.1905 0.015 Uiso 1 1 calc R . .
H7B H 0.2280 0.6434 0.2292 0.015 Uiso 1 1 calc R . .
C8 C 0.19900(4) 0.4505(2) 0.24521(7) 0.0091(3) Uani 1 1 d . . .
H8 H 0.1836 0.3610 0.2200 0.011 Uiso 1 1 calc R . .
C9 C 0.30362(5) 0.3271(3) 0.36106(9) 0.0097(4) Uani 1 1 d . . .
C10 C 0.30273(5) 0.2427(2) 0.41148(8) 0.0100(4) Uani 1 1 d . . .
C11 C 0.34023(5) 0.1911(3) 0.45824(8) 0.0121(4) Uani 1 1 d . . .
C12 C 0.37572(5) 0.2228(3) 0.45363(9) 0.0129(4) Uani 1 1 d . . .
H12 H 0.3997 0.1888 0.4850 0.015 Uiso 1 1 calc R . .
C13 C 0.37726(6) 0.3042(2) 0.40377(9) 0.0110(4) Uani 1 1 d . . .
C14 C 0.34115(6) 0.3545(3) 0.35895(9) 0.0107(4) Uani 1 1 d . . .
H14 H 0.3413 0.4092 0.3256 0.013 Uiso 1 1 calc R . .
C15 C 0.34062(6) 0.1030(3) 0.51270(10) 0.0185(5) Uani 1 1 d . . .
H15A H 0.3677 0.0722 0.5391 0.028 Uiso 1 1 calc R . .
H15B H 0.3241 0.0093 0.4992 0.028 Uiso 1 1 calc R . .
H15C H 0.3303 0.1712 0.5346 0.028 Uiso 1 1 calc R . .
C16 C 0.41783(6) 0.3361(3) 0.40218(9) 0.0128(4) Uani 1 1 d . . .
C17 C 0.41245(6) 0.3929(3) 0.33861(9) 0.0192(4) Uani 1 1 d . . .
H17A H 0.3959 0.3181 0.3082 0.029 Uiso 1 1 calc R . .
H17B H 0.4383 0.4001 0.3378 0.029 Uiso 1 1 calc R . .
H17C H 0.3998 0.4961 0.3302 0.029 Uiso 1 1 calc R . .
C18 C 0.44370(6) 0.1843(3) 0.41758(11) 0.0226(5) Uani 1 1 d . . .
H18A H 0.4489 0.1493 0.4581 0.034 Uiso 1 1 calc R . .
H18B H 0.4687 0.2067 0.4155 0.034 Uiso 1 1 calc R . .
H18C H 0.4297 0.1018 0.3887 0.034 Uiso 1 1 calc R . .
C19 C 0.44055(6) 0.4652(3) 0.44990(9) 0.0171(4) Uani 1 1 d . . .
H19A H 0.4249 0.5616 0.4405 0.026 Uiso 1 1 calc R . .
H19B H 0.4660 0.4860 0.4491 0.026 Uiso 1 1 calc R . .
H19C H 0.4449 0.4285 0.4898 0.026 Uiso 1 1 calc R . .
C20 C 0.11718(6) 0.3500(3) 0.35376(9) 0.0107(4) Uani 1 1 d . . .
C21 C 0.14434(5) 0.2602(3) 0.40450(8) 0.0095(3) Uani 1 1 d . . .
C22 C 0.12918(5) 0.1883(3) 0.44345(8) 0.0110(4) Uani 1 1 d . . .
C23 C 0.08925(5) 0.2068(3) 0.43154(8) 0.0123(3) Uani 1 1 d . . .
H23 H 0.0800 0.1570 0.4574 0.015 Uiso 1 1 calc R . .
C24 C 0.06173(6) 0.2971(3) 0.38225(9) 0.0131(4) Uani 1 1 d . . .
C25 C 0.07665(6) 0.3667(3) 0.34442(10) 0.0130(4) Uani 1 1 d . . .
H25 H 0.0593 0.4272 0.3114 0.016 Uiso 1 1 calc R . .
C26 C 0.15736(6) 0.0963(3) 0.49789(10) 0.0173(4) Uani 1 1 d . . .
H26A H 0.1427 0.0506 0.5187 0.026 Uiso 1 1 calc R . .
H26B H 0.1777 0.1666 0.5251 0.026 Uiso 1 1 calc R . .
H26C H 0.1697 0.0125 0.4848 0.026 Uiso 1 1 calc R . .
C27 C 0.01814(6) 0.3138(3) 0.37372(11) 0.0173(4) Uani 1 1 d . . .
C28 C -0.00201(8) 0.1495(4) 0.35961(15) 0.0343(6) Uani 1 1 d . . .
H28A H -0.0288 0.1580 0.3568 0.051 Uiso 1 1 calc R . .
H28B H 0.0133 0.0762 0.3917 0.051 Uiso 1 1 calc R . .
H28C H -0.0032 0.1112 0.3215 0.051 Uiso 1 1 calc R . .
C29 C -0.00608(6) 0.4283(4) 0.32199(11) 0.0261(5) Uani 1 1 d . . .
H29A H 0.0063 0.5319 0.3305 0.039 Uiso 1 1 calc R . .
H29B H -0.0330 0.4361 0.3186 0.039 Uiso 1 1 calc R . .
H29C H -0.0068 0.3888 0.2843 0.039 Uiso 1 1 calc R . .
C30 C 0.01797(8) 0.3788(4) 0.43288(11) 0.0323(6) Uani 1 1 d . . .
H30A H 0.0297 0.4835 0.4410 0.049 Uiso 1 1 calc R . .
H30B H 0.0333 0.3088 0.4662 0.049 Uiso 1 1 calc R . .
H30C H -0.0092 0.3847 0.4285 0.049 Uiso 1 1 calc R . .
C31 C 0.23690(6) 0.6688(3) 0.43102(10) 0.0133(4) Uani 1 1 d . . .
C32 C 0.24101(8) 0.8350(3) 0.45006(11) 0.0243(5) Uani 1 1 d . . .
H32A H 0.2148 0.8811 0.4381 0.036 Uiso 1 1 calc R . .
H32B H 0.2552 0.8927 0.4310 0.036 Uiso 1 1 calc R . .
H32C H 0.2557 0.8412 0.4937 0.036 Uiso 1 1 calc R . .
C33 C 0.22641(5) 0.0770(3) 0.18386(8) 0.0102(3) Uani 1 1 d . . .
H33 H 0.2197 0.0167 0.2105 0.012 Uiso 1 1 calc R . .
C34 C 0.37432(5) 0.0754(2) 0.19911(8) 0.0104(3) Uani 1 1 d . . .
H34 H 0.3954 0.0229 0.2303 0.012 Uiso 1 1 calc R . .
C35 C 0.29229(4) -0.0398(2) 0.23737(7) 0.0095(3) Uani 1 1 d . . .
H35 H 0.2892 -0.1397 0.2147 0.011 Uiso 1 1 calc R . .
C36 C 0.28555(6) -0.0782(3) 0.29394(9) 0.0107(4) Uani 1 1 d . . .
H36A H 0.2582 -0.1152 0.2816 0.013 Uiso 1 1 calc R . .
H36B H 0.2893 0.0177 0.3183 0.013 Uiso 1 1 calc R . .
C37 C 0.31502(5) -0.2068(2) 0.33218(8) 0.0146(3) Uani 1 1 d . . .
H37A H 0.3112 -0.2265 0.3689 0.018 Uiso 1 1 calc R . .
H37B H 0.3095 -0.3055 0.3090 0.018 Uiso 1 1 calc R . .
C38 C 0.35845(5) -0.1569(2) 0.34999(8) 0.0158(3) Uani 1 1 d . . .
H38A H 0.3763 -0.2440 0.3716 0.019 Uiso 1 1 calc R . .
H38B H 0.3650 -0.0659 0.3774 0.019 Uiso 1 1 calc R . .
C39 C 0.36517(6) -0.1128(3) 0.29383(9) 0.0135(4) Uani 1 1 d . . .
H39A H 0.3613 -0.2065 0.2683 0.016 Uiso 1 1 calc R . .
H39B H 0.3926 -0.0759 0.3066 0.016 Uiso 1 1 calc R . .
C40 C 0.33585(4) 0.0184(2) 0.25709(7) 0.0096(3) Uani 1 1 d . . .
H40 H 0.3400 0.1095 0.2846 0.011 Uiso 1 1 calc R . .
C41 C 0.38305(6) 0.1457(3) 0.15131(9) 0.0103(4) Uani 1 1 d . . .
C42 C 0.35512(5) 0.2264(3) 0.09846(8) 0.0099(4) Uani 1 1 d . . .
C43 C 0.37000(6) 0.2956(3) 0.05848(9) 0.0119(4) Uani 1 1 d . . .
C44 C 0.41017(6) 0.2813(3) 0.07100(9) 0.0139(4) Uani 1 1 d . . .
H44 H 0.4191 0.3290 0.0444 0.017 Uiso 1 1 calc R . .
C45 C 0.43823(6) 0.1983(3) 0.12195(9) 0.0130(4) Uani 1 1 d . . .
C46 C 0.42406(6) 0.1333(3) 0.16112(9) 0.0129(4) Uani 1 1 d . . .
H46 H 0.4420 0.0788 0.1955 0.015 Uiso 1 1 calc R . .
C47 C 0.34105(6) 0.3820(3) 0.00213(10) 0.0171(4) Uani 1 1 d . . .
H47A H 0.3556 0.4308 -0.0182 0.026 Uiso 1 1 calc R . .
H47B H 0.3271 0.4630 0.0137 0.026 Uiso 1 1 calc R . .
H47C H 0.3219 0.3072 -0.0250 0.026 Uiso 1 1 calc R . .
C48 C 0.48197(6) 0.1888(3) 0.13114(10) 0.0181(4) Uani 1 1 d . . .
C49 C 0.50080(7) 0.3546(4) 0.14456(15) 0.0336(6) Uani 1 1 d . . .
H49A H 0.5003 0.3953 0.1813 0.050 Uiso 1 1 calc R . .
H49B H 0.4859 0.4248 0.1111 0.050 Uiso 1 1 calc R . .
H49C H 0.5281 0.3483 0.1497 0.050 Uiso 1 1 calc R . .
C50 C 0.50689(7) 0.0755(4) 0.18305(12) 0.0267(5) Uani 1 1 d . . .
H50A H 0.5335 0.0668 0.1853 0.040 Uiso 1 1 calc R . .
H50B H 0.4944 -0.0280 0.1755 0.040 Uiso 1 1 calc R . .
H50C H 0.5084 0.1166 0.2210 0.040 Uiso 1 1 calc R . .
C51 C 0.48328(8) 0.1243(4) 0.07243(12) 0.0362(7) Uani 1 1 d . . .
H51A H 0.4689 0.1955 0.0391 0.054 Uiso 1 1 calc R . .
H51B H 0.4711 0.0204 0.0633 0.054 Uiso 1 1 calc R . .
H51C H 0.5107 0.1168 0.0782 0.054 Uiso 1 1 calc R . .
C52 C 0.19353(5) 0.1580(3) 0.13550(8) 0.0089(4) Uani 1 1 d . . .
C53 C 0.19558(5) 0.2421(2) 0.08569(8) 0.0097(4) Uani 1 1 d . . .
C54 C 0.15886(6) 0.2953(3) 0.03811(9) 0.0110(4) Uani 1 1 d . . .
C55 C 0.12282(5) 0.2702(3) 0.04199(8) 0.0115(3) Uani 1 1 d . . .
H55 H 0.0992 0.3054 0.0101 0.014 Uiso 1 1 calc R . .
C56 C 0.12024(5) 0.1934(3) 0.09223(8) 0.0103(3) Uani 1 1 d . . .
C57 C 0.15562(6) 0.1381(3) 0.13703(9) 0.0101(4) Uani 1 1 d . . .
H57 H 0.1548 0.0847 0.1702 0.012 Uiso 1 1 calc R . .
C58 C 0.15937(6) 0.3772(3) -0.01671(10) 0.0186(5) Uani 1 1 d . . .
H58A H 0.1327 0.4130 -0.0430 0.028 Uiso 1 1 calc R . .
H58B H 0.1685 0.3037 -0.0386 0.028 Uiso 1 1 calc R . .
H58C H 0.1772 0.4673 -0.0037 0.028 Uiso 1 1 calc R . .
C59 C 0.07940(6) 0.1672(3) 0.09357(9) 0.0126(4) Uani 1 1 d . . .
C60 C 0.08421(6) 0.1253(3) 0.15800(9) 0.0175(4) Uani 1 1 d . . .
H60A H 0.0994 0.2077 0.1860 0.026 Uiso 1 1 calc R . .
H60B H 0.0981 0.0253 0.1705 0.026 Uiso 1 1 calc R . .
H60C H 0.0582 0.1168 0.1579 0.026 Uiso 1 1 calc R . .
C61 C 0.05324(6) 0.3178(3) 0.07243(10) 0.0206(5) Uani 1 1 d . . .
H61A H 0.0670 0.4061 0.0982 0.031 Uiso 1 1 calc R . .
H61B H 0.0282 0.3000 0.0749 0.031 Uiso 1 1 calc R . .
H61C H 0.0482 0.3416 0.0309 0.031 Uiso 1 1 calc R . .
C62 C 0.05783(6) 0.0298(3) 0.04972(10) 0.0187(4) Uani 1 1 d . . .
H62A H 0.0323 0.0110 0.0503 0.028 Uiso 1 1 calc R . .
H62B H 0.0739 -0.0653 0.0624 0.028 Uiso 1 1 calc R . .
H62C H 0.0538 0.0577 0.0090 0.028 Uiso 1 1 calc R . .
C63 C 0.26578(6) -0.1890(3) 0.07056(10) 0.0152(5) Uani 1 1 d . . .
C64 C 0.25819(8) -0.3535(3) 0.04829(11) 0.0219(5) Uani 1 1 d . . .
H64A H 0.2521 -0.4176 0.0761 0.033 Uiso 1 1 calc R . .
H64B H 0.2816 -0.3952 0.0454 0.033 Uiso 1 1 calc R . .
H64C H 0.2359 -0.3556 0.0087 0.033 Uiso 1 1 calc R . .
C65 C 0.42593(9) -0.3343(4) 0.14473(16) 0.0411(7) Uani 1 1 d . . .
C66 C 0.40374(12) -0.3990(5) 0.17623(17) 0.0640(11) Uani 1 1 d . . .
H66A H 0.3770 -0.3554 0.1590 0.096 Uiso 1 1 calc R . .
H66B H 0.4170 -0.3716 0.2188 0.096 Uiso 1 1 calc R . .
H66C H 0.4023 -0.5132 0.1719 0.096 Uiso 1 1 calc R . .
C67 C 0.07212(9) 0.8370(4) 0.35798(15) 0.0367(6) Uani 1 1 d . . .
C68 C 0.09139(11) 0.9087(5) 0.32243(17) 0.0544(9) Uani 1 1 d . . .
H68A H 0.0827 0.8545 0.2839 0.082 Uiso 1 1 calc R . .
H68B H 0.1200 0.8995 0.3445 0.082 Uiso 1 1 calc R . .
H68C H 0.0841 1.0196 0.3154 0.082 Uiso 1 1 calc R . .
N1 N 0.16166(4) 0.43562(19) 0.30788(7) 0.0091(3) Uani 1 1 d . . .
N2 N 0.23223(5) 0.3818(2) 0.29981(7) 0.0099(3) Uani 1 1 d . . .
N3 N 0.26400(5) 0.0777(2) 0.19479(7) 0.0092(3) Uani 1 1 d . . .
N4 N 0.34055(4) 0.0778(2) 0.20314(7) 0.0101(3) Uani 1 1 d . . .
N5 N 0.23366(5) 0.5392(3) 0.41633(8) 0.0153(4) Uani 1 1 d . . .
N6 N 0.27099(5) -0.0592(3) 0.08728(8) 0.0157(4) Uani 1 1 d . . .
N7 N 0.44395(9) -0.2852(5) 0.11996(15) 0.0547(7) Uani 1 1 d . . .
N8 N 0.05711(9) 0.7811(4) 0.38566(14) 0.0504(7) Uani 1 1 d . . .
O1 O 0.18337(4) 0.24297(18) 0.42018(6) 0.0116(3) Uani 1 1 d . . .
O2 O 0.26984(4) 0.2050(2) 0.41819(6) 0.0128(3) Uani 1 1 d . . .
O3 O 0.22908(4) 0.2720(2) 0.07963(6) 0.0125(3) Uani 1 1 d . . .
O4 O 0.31628(4) 0.24082(18) 0.08284(6) 0.0126(3) Uani 1 1 d . . .
Cl1 Cl 0.185108(14) 0.02459(7) 0.30438(2) 0.01434(9) Uani 1 1 d . . .
Cl2 Cl 0.309118(14) 0.46580(7) 0.19353(2) 0.01337(9) Uani 1 1 d . . .
In1 In 0.211414(3) 0.272593(11) 0.362888(5) 0.00869(3) Uani 1 1 d . . .
In2 In 0.287406(3) 0.209266(11) 0.138693(5) 0.00898(3) Uani 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 1.287(2) . ?
C1 C20 1.443(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.288(2) . ?
C2 C9 1.448(3) . ?
C2 H2 0.9300 . ?
C3 N1 1.481(2) . ?
C3 C4 1.526(2) . ?
C3 C8 1.548(2) . ?
C3 H3 0.9800 . ?
C4 C5 1.524(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.526(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.527(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.522(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N2 1.480(2) . ?
C8 H8 0.9800 . ?
C9 C10 1.422(3) . ?
C9 C14 1.422(2) . ?
C10 O2 1.3254(19) . ?
C10 C11 1.427(3) . ?
C11 C12 1.382(2) . ?
C11 C15 1.505(3) . ?
C12 C13 1.407(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(3) . ?
C13 C16 1.533(2) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C18 1.535(3) . ?
C16 C17 1.539(3) . ?
C16 C19 1.541(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.416(3) . ?
C20 C21 1.422(3) . ?
C21 O1 1.327(2) . ?
C21 C22 1.418(2) . ?
C22 C23 1.379(2) . ?
C22 C26 1.495(3) . ?
C23 C24 1.409(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(3) . ?
C24 C27 1.533(3) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.525(3) . ?
C27 C28 1.530(4) . ?
C27 C30 1.533(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N5 1.131(3) . ?
C31 C32 1.453(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N3 1.292(2) . ?
C33 C52 1.443(3) . ?
C33 H33 0.9300 . ?
C34 N4 1.287(2) . ?
C34 C41 1.450(2) . ?
C34 H34 0.9300 . ?
C35 N3 1.482(2) . ?
C35 C36 1.525(2) . ?
C35 C40 1.543(2) . ?
C35 H35 0.9800 . ?
C36 C37 1.528(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.525(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.526(2) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.530(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 N4 1.474(2) . ?
C40 H40 0.9800 . ?
C41 C42 1.423(3) . ?
C41 C46 1.427(3) . ?
C42 O4 1.318(2) . ?
C42 C43 1.422(2) . ?
C43 C44 1.381(2) . ?
C43 C47 1.509(3) . ?
C44 C45 1.407(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.374(3) . ?
C45 C48 1.529(3) . ?
C46 H46 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.522(4) . ?
C48 C50 1.527(3) . ?
C48 C51 1.539(3) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 C57 1.421(2) . ?
C52 C53 1.425(2) . ?
C53 O3 1.3253(19) . ?
C53 C54 1.421(3) . ?
C54 C55 1.384(2) . ?
C54 C58 1.500(3) . ?
C55 C56 1.413(3) . ?
C55 H55 0.9300 . ?
C56 C57 1.370(3) . ?
C56 C59 1.532(2) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.532(3) . ?
C59 C61 1.535(3) . ?
C59 C62 1.536(3) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 N6 1.147(3) . ?
C63 C64 1.461(3) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 N7 1.143(4) . ?
C65 C66 1.439(5) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 N8 1.135(4) . ?
C67 C68 1.457(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
N1 In1 2.2142(16) . ?
N2 In1 2.1786(15) . ?
N3 In2 2.1886(15) . ?
N4 In2 2.2047(16) . ?
N5 In1 2.533(2) . ?
N6 In2 2.513(2) . ?
O1 In1 2.0655(11) . ?
O2 In1 2.0676(13) . ?
O3 In2 2.0744(13) . ?
O4 In2 2.0606(11) . ?
Cl1 In1 2.4654(6) . ?
Cl2 In2 2.4703(6) . ?

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 C20 126.90(18) . . ?
N1 C1 H1 116.6 . . ?
C20 C1 H1 116.6 . . ?
N2 C2 C9 126.63(17) . . ?
N2 C2 H2 116.7 . . ?
C9 C2 H2 116.7 . . ?
N1 C3 C4 115.33(13) . . ?
N1 C3 C8 107.64(12) . . ?
C4 C3 C8 110.62(13) . . ?
N1 C3 H3 107.7 . . ?
C4 C3 H3 107.7 . . ?
C8 C3 H3 107.7 . . ?
C5 C4 C3 110.83(14) . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 111.62(15) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 111.12(14) . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 110.77(14) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C8 C7 115.42(14) . . ?
N2 C8 C3 107.97(12) . . ?
C7 C8 C3 111.16(14) . . ?
N2 C8 H8 107.3 . . ?
C7 C8 H8 107.3 . . ?
C3 C8 H8 107.3 . . ?
C10 C9 C14 119.27(17) . . ?
C10 C9 C2 126.58(16) . . ?
C14 C9 C2 114.13(17) . . ?
O2 C10 C9 125.43(17) . . ?
O2 C10 C11 117.04(16) . . ?
C9 C10 C11 117.52(15) . . ?
C12 C11 C10 120.29(17) . . ?
C12 C11 C15 120.55(18) . . ?
C10 C11 C15 119.16(16) . . ?
C11 C12 C13 123.15(18) . . ?
C11 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 116.48(16) . . ?
C14 C13 C16 123.40(17) . . ?
C12 C13 C16 120.11(17) . . ?
C13 C14 C9 123.28(18) . . ?
C13 C14 H14 118.4 . . ?
C9 C14 H14 118.4 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C18 111.03(18) . . ?
C13 C16 C17 111.54(16) . . ?
C18 C16 C17 107.49(17) . . ?
C13 C16 C19 109.02(16) . . ?
C18 C16 C19 108.48(18) . . ?
C17 C16 C19 109.21(18) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.60(17) . . ?
C25 C20 C1 114.83(18) . . ?
C21 C20 C1 125.40(16) . . ?
O1 C21 C22 116.63(17) . . ?
O1 C21 C20 125.46(16) . . ?
C22 C21 C20 117.85(16) . . ?
C23 C22 C21 119.95(18) . . ?
C23 C22 C26 121.18(17) . . ?
C21 C22 C26 118.85(16) . . ?
C22 C23 C24 123.58(17) . . ?
C22 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C25 C24 C23 116.21(17) . . ?
C25 C24 C27 124.10(19) . . ?
C23 C24 C27 119.68(17) . . ?
C24 C25 C20 122.8(2) . . ?
C24 C25 H25 118.6 . . ?
C20 C25 H25 118.6 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 108.9(2) . . ?
C29 C27 C30 108.0(2) . . ?
C28 C27 C30 109.4(2) . . ?
C29 C27 C24 112.28(17) . . ?
C28 C27 C24 109.07(19) . . ?
C30 C27 C24 109.11(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 179.8(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C52 128.07(17) . . ?
N3 C33 H33 116.0 . . ?
C52 C33 H33 116.0 . . ?
N4 C34 C41 127.12(17) . . ?
N4 C34 H34 116.4 . . ?
C41 C34 H34 116.4 . . ?
N3 C35 C36 115.38(13) . . ?
N3 C35 C40 109.50(13) . . ?
C36 C35 C40 109.51(13) . . ?
N3 C35 H35 107.4 . . ?
C36 C35 H35 107.4 . . ?
C40 C35 H35 107.4 . . ?
C35 C36 C37 110.27(14) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C36 111.41(14) . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C36 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 C39 111.27(14) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C40 110.41(14) . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
N4 C40 C39 115.87(13) . . ?
N4 C40 C35 109.35(12) . . ?
C39 C40 C35 109.54(14) . . ?
N4 C40 H40 107.2 . . ?
C39 C40 H40 107.2 . . ?
C35 C40 H40 107.2 . . ?
C42 C41 C46 119.37(17) . . ?
C42 C41 C34 126.03(16) . . ?
C46 C41 C34 114.58(18) . . ?
O4 C42 C43 116.89(17) . . ?
O4 C42 C41 125.42(16) . . ?
C43 C42 C41 117.68(16) . . ?
C44 C43 C42 120.11(19) . . ?
C44 C43 C47 121.09(17) . . ?
C42 C43 C47 118.79(16) . . ?
C43 C44 C45 123.44(17) . . ?
C43 C44 H44 118.3 . . ?
C45 C44 H44 118.3 . . ?
C46 C45 C44 116.56(17) . . ?
C46 C45 C48 124.35(19) . . ?
C44 C45 C48 119.08(17) . . ?
C45 C46 C41 122.80(19) . . ?
C45 C46 H46 118.6 . . ?
C41 C46 H46 118.6 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 109.4(2) . . ?
C49 C48 C45 109.8(2) . . ?
C50 C48 C45 112.14(17) . . ?
C49 C48 C51 109.0(2) . . ?
C50 C48 C51 107.3(2) . . ?
C45 C48 C51 109.23(19) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C57 C52 C53 119.12(17) . . ?
C57 C52 C33 114.57(17) . . ?
C53 C52 C33 126.10(16) . . ?
O3 C53 C54 117.29(16) . . ?
O3 C53 C52 125.02(17) . . ?
C54 C53 C52 117.68(15) . . ?
C55 C54 C53 120.28(17) . . ?
C55 C54 C58 120.18(18) . . ?
C53 C54 C58 119.53(16) . . ?
C54 C55 C56 123.02(17) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C57 C56 C55 116.35(15) . . ?
C57 C56 C59 122.93(17) . . ?
C55 C56 C59 120.64(16) . . ?
C56 C57 C52 123.45(18) . . ?
C56 C57 H57 118.3 . . ?
C52 C57 H57 118.3 . . ?
C54 C58 H58A 109.5 . . ?
C54 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C54 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 C60 111.44(16) . . ?
C56 C59 C61 110.86(17) . . ?
C60 C59 C61 108.09(16) . . ?
C56 C59 C62 108.36(16) . . ?
C60 C59 C62 109.43(18) . . ?
C61 C59 C62 108.61(17) . . ?
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 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 C64 178.7(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C65 C66 178.8(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 C68 180.0(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 N1 C3 122.71(15) . . ?
C1 N1 In1 123.17(13) . . ?
C3 N1 In1 114.11(10) . . ?
C2 N2 C8 123.00(15) . . ?
C2 N2 In1 124.36(13) . . ?
C8 N2 In1 112.63(10) . . ?
C33 N3 C35 120.76(16) . . ?
C33 N3 In2 123.04(13) . . ?
C35 N3 In2 114.80(10) . . ?
C34 N4 C40 122.93(15) . . ?
C34 N4 In2 123.19(12) . . ?
C40 N4 In2 112.99(10) . . ?
C31 N5 In1 166.48(19) . . ?
C63 N6 In2 171.98(18) . . ?
C21 O1 In1 125.75(11) . . ?
C10 O2 In1 127.33(12) . . ?
C53 O3 In2 127.82(12) . . ?
C42 O4 In2 126.80(11) . . ?
O1 In1 O2 102.23(5) . . ?
O1 In1 N2 161.01(6) . . ?
O2 In1 N2 89.38(6) . . ?
O1 In1 N1 87.46(5) . . ?
O2 In1 N1 157.19(7) . . ?
N2 In1 N1 76.58(6) . . ?
O1 In1 Cl1 95.63(4) . . ?
O2 In1 Cl1 100.72(5) . . ?
N2 In1 Cl1 96.91(5) . . ?
N1 In1 Cl1 98.77(4) . . ?
O1 In1 N5 84.75(6) . . ?
O2 In1 N5 83.72(7) . . ?
N2 In1 N5 81.61(6) . . ?
N1 In1 N5 76.59(6) . . ?
Cl1 In1 N5 175.33(5) . . ?
O4 In2 O3 100.77(5) . . ?
O4 In2 N3 156.90(6) . . ?
O3 In2 N3 89.40(6) . . ?
O4 In2 N4 88.74(5) . . ?
O3 In2 N4 163.25(6) . . ?
N3 In2 N4 77.02(6) . . ?
O4 In2 Cl2 95.84(4) . . ?
O3 In2 Cl2 98.76(5) . . ?
N3 In2 Cl2 103.10(5) . . ?
N4 In2 Cl2 93.90(4) . . ?
O4 In2 N6 82.66(6) . . ?
O3 In2 N6 85.76(7) . . ?
N3 In2 N6 77.42(6) . . ?
N4 In2 N6 81.78(6) . . ?
Cl2 In2 N6 175.45(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 C3 C4 C5 -178.10(15) . . . . ?
C8 C3 C4 C5 -55.7(2) . . . . ?
C3 C4 C5 C6 56.1(2) . . . . ?
C4 C5 C6 C7 -56.1(2) . . . . ?
C5 C6 C7 C8 55.9(2) . . . . ?
C6 C7 C8 N2 -179.43(15) . . . . ?
C6 C7 C8 C3 -56.0(2) . . . . ?
N1 C3 C8 N2 -49.48(17) . . . . ?
C4 C3 C8 N2 -176.30(15) . . . . ?
N1 C3 C8 C7 -177.03(14) . . . . ?
C4 C3 C8 C7 56.14(18) . . . . ?
N2 C2 C9 C10 2.1(3) . . . . ?
N2 C2 C9 C14 -179.0(2) . . . . ?
C14 C9 C10 O2 -177.8(2) . . . . ?
C2 C9 C10 O2 1.0(3) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
C2 C9 C10 C11 179.6(2) . . . . ?
O2 C10 C11 C12 178.5(2) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
O2 C10 C11 C15 -1.9(3) . . . . ?
C9 C10 C11 C15 179.4(2) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C15 C11 C12 C13 179.8(2) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C11 C12 C13 C16 179.5(2) . . . . ?
C12 C13 C14 C9 -0.4(3) . . . . ?
C16 C13 C14 C9 -178.9(2) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C2 C9 C14 C13 -179.4(2) . . . . ?
C14 C13 C16 C18 -133.7(2) . . . . ?
C12 C13 C16 C18 47.9(3) . . . . ?
C14 C13 C16 C17 -13.8(3) . . . . ?
C12 C13 C16 C17 167.8(2) . . . . ?
C14 C13 C16 C19 106.9(2) . . . . ?
C12 C13 C16 C19 -71.5(3) . . . . ?
N1 C1 C20 C25 -175.1(2) . . . . ?
N1 C1 C20 C21 9.7(3) . . . . ?
C25 C20 C21 O1 -176.1(2) . . . . ?
C1 C20 C21 O1 -1.0(4) . . . . ?
C25 C20 C21 C22 1.1(3) . . . . ?
C1 C20 C21 C22 176.1(2) . . . . ?
O1 C21 C22 C23 177.3(2) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
O1 C21 C22 C26 -1.3(3) . . . . ?
C20 C21 C22 C26 -178.7(2) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C26 C22 C23 C24 177.6(2) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C22 C23 C24 C27 -178.5(2) . . . . ?
C23 C24 C25 C20 0.0(3) . . . . ?
C27 C24 C25 C20 179.5(2) . . . . ?
C21 C20 C25 C24 -1.0(3) . . . . ?
C1 C20 C25 C24 -176.6(2) . . . . ?
C25 C24 C27 C29 -5.0(3) . . . . ?
C23 C24 C27 C29 174.5(2) . . . . ?
C25 C24 C27 C28 115.7(3) . . . . ?
C23 C24 C27 C28 -64.8(3) . . . . ?
C25 C24 C27 C30 -124.8(2) . . . . ?
C23 C24 C27 C30 54.7(3) . . . . ?
N3 C35 C36 C37 176.94(15) . . . . ?
C40 C35 C36 C37 -59.01(19) . . . . ?
C35 C36 C37 C38 56.5(2) . . . . ?
C36 C37 C38 C39 -54.9(2) . . . . ?
C37 C38 C39 C40 56.1(2) . . . . ?
C38 C39 C40 N4 177.06(15) . . . . ?
C38 C39 C40 C35 -58.68(19) . . . . ?
N3 C35 C40 N4 -44.27(17) . . . . ?
C36 C35 C40 N4 -171.70(14) . . . . ?
N3 C35 C40 C39 -172.24(14) . . . . ?
C36 C35 C40 C39 60.32(18) . . . . ?
N4 C34 C41 C42 -2.3(4) . . . . ?
N4 C34 C41 C46 176.0(2) . . . . ?
C46 C41 C42 O4 177.2(2) . . . . ?
C34 C41 C42 O4 -4.6(4) . . . . ?
C46 C41 C42 C43 -1.8(3) . . . . ?
C34 C41 C42 C43 176.3(2) . . . . ?
O4 C42 C43 C44 -178.2(2) . . . . ?
C41 C42 C43 C44 1.0(3) . . . . ?
O4 C42 C43 C47 0.9(3) . . . . ?
C41 C42 C43 C47 -180.0(2) . . . . ?
C42 C43 C44 C45 0.9(4) . . . . ?
C47 C43 C44 C45 -178.2(2) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C43 C44 C45 C48 179.5(2) . . . . ?
C44 C45 C46 C41 0.8(4) . . . . ?
C48 C45 C46 C41 179.5(2) . . . . ?
C42 C41 C46 C45 1.0(3) . . . . ?
C34 C41 C46 C45 -177.4(2) . . . . ?
C46 C45 C48 C49 -112.3(3) . . . . ?
C44 C45 C48 C49 66.3(3) . . . . ?
C46 C45 C48 C50 9.4(4) . . . . ?
C44 C45 C48 C50 -171.9(2) . . . . ?
C46 C45 C48 C51 128.2(3) . . . . ?
C44 C45 C48 C51 -53.2(3) . . . . ?
N3 C33 C52 C57 -177.9(2) . . . . ?
N3 C33 C52 C53 7.4(3) . . . . ?
C57 C52 C53 O3 178.3(2) . . . . ?
C33 C52 C53 O3 -7.1(3) . . . . ?
C57 C52 C53 C54 -3.1(3) . . . . ?
C33 C52 C53 C54 171.5(2) . . . . ?
O3 C53 C54 C55 -179.0(2) . . . . ?
C52 C53 C54 C55 2.3(3) . . . . ?
O3 C53 C54 C58 1.7(3) . . . . ?
C52 C53 C54 C58 -177.0(2) . . . . ?
C53 C54 C55 C56 0.5(3) . . . . ?
C58 C54 C55 C56 179.8(2) . . . . ?
C54 C55 C56 C57 -2.4(4) . . . . ?
C54 C55 C56 C59 -179.2(2) . . . . ?
C55 C56 C57 C52 1.6(3) . . . . ?
C59 C56 C57 C52 178.31(19) . . . . ?
C53 C52 C57 C56 1.1(3) . . . . ?
C33 C52 C57 C56 -174.0(2) . . . . ?
C57 C56 C59 C60 19.0(3) . . . . ?
C55 C56 C59 C60 -164.4(2) . . . . ?
C57 C56 C59 C61 139.4(2) . . . . ?
C55 C56 C59 C61 -44.0(3) . . . . ?
C57 C56 C59 C62 -101.5(2) . . . . ?
C55 C56 C59 C62 75.1(3) . . . . ?
C20 C1 N1 C3 -174.28(18) . . . . ?
C20 C1 N1 In1 4.9(3) . . . . ?
C4 C3 N1 C1 -23.5(2) . . . . ?
C8 C3 N1 C1 -147.52(16) . . . . ?
C4 C3 N1 In1 157.23(12) . . . . ?
C8 C3 N1 In1 33.21(15) . . . . ?
C9 C2 N2 C8 179.06(18) . . . . ?
C9 C2 N2 In1 0.1(3) . . . . ?
C7 C8 N2 C2 -10.0(3) . . . . ?
C3 C8 N2 C2 -135.06(18) . . . . ?
C7 C8 N2 In1 169.11(13) . . . . ?
C3 C8 N2 In1 44.05(16) . . . . ?
C52 C33 N3 C35 -166.09(19) . . . . ?
C52 C33 N3 In2 -0.3(3) . . . . ?
C36 C35 N3 C33 -38.7(2) . . . . ?
C40 C35 N3 C33 -162.74(16) . . . . ?
C36 C35 N3 In2 154.41(13) . . . . ?
C40 C35 N3 In2 30.35(16) . . . . ?
C41 C34 N4 C40 -172.97(18) . . . . ?
C41 C34 N4 In2 -4.6(3) . . . . ?
C39 C40 N4 C34 -27.8(2) . . . . ?
C35 C40 N4 C34 -152.16(17) . . . . ?
C39 C40 N4 In2 162.72(13) . . . . ?
C35 C40 N4 In2 38.36(16) . . . . ?
C32 C31 N5 In1 101(100) . . . . ?
C64 C63 N6 In2 138(11) . . . . ?
C22 C21 O1 In1 160.96(14) . . . . ?
C20 C21 O1 In1 -21.9(3) . . . . ?
C9 C10 O2 In1 -5.9(3) . . . . ?
C11 C10 O2 In1 175.57(15) . . . . ?
C54 C53 O3 In2 -178.87(14) . . . . ?
C52 C53 O3 In2 -0.3(3) . . . . ?
C43 C42 O4 In2 -162.90(14) . . . . ?
C41 C42 O4 In2 18.0(3) . . . . ?
C21 O1 In1 O2 -174.89(17) . . . . ?
C21 O1 In1 N2 58.5(3) . . . . ?
C21 O1 In1 N1 25.96(17) . . . . ?
C21 O1 In1 Cl1 -72.61(17) . . . . ?
C21 O1 In1 N5 102.71(17) . . . . ?
C10 O2 In1 O1 -159.01(17) . . . . ?
C10 O2 In1 N2 5.85(17) . . . . ?
C10 O2 In1 N1 -45.5(2) . . . . ?
C10 O2 In1 Cl1 102.76(17) . . . . ?
C10 O2 In1 N5 -75.78(17) . . . . ?
C2 N2 In1 O1 125.25(19) . . . . ?
C8 N2 In1 O1 -53.8(2) . . . . ?
C2 N2 In1 O2 -3.04(17) . . . . ?
C8 N2 In1 O2 177.86(13) . . . . ?
C2 N2 In1 N1 158.82(18) . . . . ?
C8 N2 In1 N1 -20.27(12) . . . . ?
C2 N2 In1 Cl1 -103.76(16) . . . . ?
C8 N2 In1 Cl1 77.14(12) . . . . ?
C2 N2 In1 N5 80.70(17) . . . . ?
C8 N2 In1 N5 -98.39(12) . . . . ?
C1 N1 In1 O1 -17.85(15) . . . . ?
C3 N1 In1 O1 161.41(12) . . . . ?
C1 N1 In1 O2 -134.07(15) . . . . ?
C3 N1 In1 O2 45.19(19) . . . . ?
C1 N1 In1 N2 172.53(16) . . . . ?
C3 N1 In1 N2 -8.22(11) . . . . ?
C1 N1 In1 Cl1 77.46(15) . . . . ?
C3 N1 In1 Cl1 -103.28(11) . . . . ?
C1 N1 In1 N5 -103.05(15) . . . . ?
C3 N1 In1 N5 76.20(11) . . . . ?
C31 N5 In1 O1 -92.2(7) . . . . ?
C31 N5 In1 O2 164.8(7) . . . . ?
C31 N5 In1 N2 74.5(7) . . . . ?
C31 N5 In1 N1 -3.6(7) . . . . ?
C31 N5 In1 Cl1 2.6(11) . . . . ?
C42 O4 In2 O3 175.73(17) . . . . ?
C42 O4 In2 N3 -69.5(2) . . . . ?
C42 O4 In2 N4 -18.15(17) . . . . ?
C42 O4 In2 Cl2 75.64(17) . . . . ?
C42 O4 In2 N6 -100.03(17) . . . . ?
C53 O3 In2 O4 163.89(17) . . . . ?
C53 O3 In2 N3 4.76(18) . . . . ?
C53 O3 In2 N4 40.2(3) . . . . ?
C53 O3 In2 Cl2 -98.40(17) . . . . ?
C53 O3 In2 N6 82.20(18) . . . . ?
C33 N3 In2 O4 -121.28(18) . . . . ?
C35 N3 In2 O4 45.3(2) . . . . ?
C33 N3 In2 O3 -4.42(17) . . . . ?
C35 N3 In2 O3 162.15(13) . . . . ?
C33 N3 In2 N4 -174.54(17) . . . . ?
C35 N3 In2 N4 -7.97(12) . . . . ?
C33 N3 In2 Cl2 94.43(16) . . . . ?
C35 N3 In2 Cl2 -99.00(12) . . . . ?
C33 N3 In2 N6 -90.21(17) . . . . ?
C35 N3 In2 N6 76.36(12) . . . . ?
C34 N4 In2 O4 11.58(15) . . . . ?
C40 N4 In2 O4 -178.97(12) . . . . ?
C34 N4 In2 O3 136.70(19) . . . . ?
C40 N4 In2 O3 -53.9(2) . . . . ?
C34 N4 In2 N3 173.25(16) . . . . ?
C40 N4 In2 N3 -17.30(11) . . . . ?
C34 N4 In2 Cl2 -84.19(15) . . . . ?
C40 N4 In2 Cl2 85.26(11) . . . . ?
C34 N4 In2 N6 94.35(15) . . . . ?
C40 N4 In2 N6 -96.20(12) . . . . ?
C63 N6 In2 O4 121.4(12) . . . . ?
C63 N6 In2 O3 -137.1(12) . . . . ?
C63 N6 In2 N3 -46.8(12) . . . . ?
C63 N6 In2 N4 31.7(12) . . . . ?
C63 N6 In2 Cl2 50.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.09
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.054
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Photo-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_pm136
_database_code_depnum_ccdc_archive 'CCDC 1062733'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H58 In N3 O3'
_chemical_formula_weight         767.73

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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   9.192(2)
_cell_length_b                   16.465(4)
_cell_length_c                   25.858(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3913.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(1)
_cell_measurement_reflns_used    9657
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.26

_exptl_crystal_description       Blade
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8356
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_chemical_absolute_configuration syn

_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            48390
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         29.31
_reflns_number_total             10629
_reflns_number_gt                9566
_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)+(0.0242P)²+0.0355P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(11)
_refine_ls_number_reflns         10629
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.6535(2) 0.00097(14) 0.00269(8) 0.0115(4) Uani 1 1 d . . .
H1 H 0.5861 -0.0013 -0.0241 0.014 Uiso 1 1 calc R . .
C2 C 0.8471(2) 0.27125(14) 0.03021(8) 0.0122(4) Uani 1 1 d . . .
H2 H 0.8312 0.3106 0.0050 0.015 Uiso 1 1 calc R . .
C3 C 0.7355(2) 0.11734(13) -0.04307(7) 0.0121(4) Uani 1 1 d . . .
H3 H 0.6473 0.1501 -0.0387 0.015 Uiso 1 1 calc R . .
C4 C 0.8688(2) 0.17524(14) -0.04043(8) 0.0125(4) Uani 1 1 d . . .
H4 H 0.9552 0.1431 -0.0489 0.015 Uiso 1 1 calc R . .
C5 C 0.7288(2) 0.07752(15) -0.09616(8) 0.0185(5) Uani 1 1 d . . .
H5A H 0.6436 0.0429 -0.0982 0.022 Uiso 1 1 calc R . .
H5B H 0.8142 0.0438 -0.1011 0.022 Uiso 1 1 calc R . .
C6 C 0.8549(2) 0.24105(15) -0.08137(8) 0.0168(5) Uani 1 1 d . . .
H6A H 0.9380 0.2773 -0.0796 0.020 Uiso 1 1 calc R . .
H6B H 0.7676 0.2727 -0.0753 0.020 Uiso 1 1 calc R . .
C7 C 0.7218(3) 0.14156(15) -0.13885(8) 0.0194(5) Uani 1 1 d . . .
H7A H 0.7248 0.1149 -0.1723 0.023 Uiso 1 1 calc R . .
H7B H 0.6305 0.1708 -0.1363 0.023 Uiso 1 1 calc R . .
C8 C 0.8476(3) 0.20152(15) -0.13498(9) 0.0182(5) Uani 1 1 d . . .
H8A H 0.8359 0.2434 -0.1610 0.022 Uiso 1 1 calc R . .
H8B H 0.9383 0.1734 -0.1418 0.022 Uiso 1 1 calc R . .
C9 C 0.6422(2) -0.06257(13) 0.04126(8) 0.0102(4) Uani 1 1 d . . .
C10 C 0.7276(2) -0.06658(12) 0.08741(8) 0.0101(4) Uani 1 1 d . . .
C11 C 0.7021(2) -0.13389(13) 0.12148(8) 0.0101(4) Uani 1 1 d . . .
C12 C 0.5984(2) -0.19091(13) 0.10806(8) 0.0113(4) Uani 1 1 d . . .
H12 H 0.5815 -0.2334 0.1310 0.014 Uiso 1 1 calc R . .
C13 C 0.51586(18) -0.18907(12) 0.06172(9) 0.0111(4) Uani 1 1 d . . .
C14 C 0.5401(2) -0.12398(14) 0.02984(8) 0.0112(4) Uani 1 1 d . . .
H14 H 0.4869 -0.1201 -0.0007 0.013 Uiso 1 1 calc R . .
C15 C 0.7922(2) -0.14136(14) 0.17185(8) 0.0124(4) Uani 1 1 d . . .
C16 C 0.9558(2) -0.14738(16) 0.15841(9) 0.0194(5) Uani 1 1 d . . .
H16A H 0.9720 -0.1938 0.1367 0.029 Uiso 1 1 calc R . .
H16B H 1.0113 -0.1530 0.1897 0.029 Uiso 1 1 calc R . .
H16C H 0.9857 -0.0991 0.1405 0.029 Uiso 1 1 calc R . .
C17 C 0.7652(3) -0.06801(14) 0.20680(9) 0.0214(5) Uani 1 1 d . . .
H17A H 0.7809 -0.0190 0.1875 0.032 Uiso 1 1 calc R . .
H17B H 0.8309 -0.0697 0.2356 0.032 Uiso 1 1 calc R . .
H17C H 0.6667 -0.0693 0.2192 0.032 Uiso 1 1 calc R . .
C18 C 0.7535(2) -0.21824(14) 0.20245(9) 0.0166(5) Uani 1 1 d . . .
H18A H 0.6531 -0.2161 0.2126 0.025 Uiso 1 1 calc R . .
H18B H 0.8137 -0.2215 0.2327 0.025 Uiso 1 1 calc R . .
H18C H 0.7696 -0.2652 0.1812 0.025 Uiso 1 1 calc R . .
C19 C 0.4062(2) -0.25636(13) 0.04856(7) 0.0132(4) Uani 1 1 d . . .
C20 C 0.2691(2) -0.24490(17) 0.08152(9) 0.0249(6) Uani 1 1 d . . .
H20A H 0.2947 -0.2470 0.1175 0.037 Uiso 1 1 calc R . .
H20B H 0.2008 -0.2873 0.0739 0.037 Uiso 1 1 calc R . .
H20C H 0.2260 -0.1932 0.0738 0.037 Uiso 1 1 calc R . .
C21 C 0.3630(3) -0.25270(18) -0.00868(9) 0.0263(6) Uani 1 1 d . . .
H21A H 0.3112 -0.2032 -0.0153 0.040 Uiso 1 1 calc R . .
H21B H 0.3018 -0.2982 -0.0168 0.040 Uiso 1 1 calc R . .
H21C H 0.4489 -0.2545 -0.0297 0.040 Uiso 1 1 calc R . .
C22 C 0.4709(3) -0.33969(15) 0.05879(13) 0.0321(6) Uani 1 1 d . . .
H22A H 0.5615 -0.3448 0.0406 0.048 Uiso 1 1 calc R . .
H22B H 0.4047 -0.3808 0.0470 0.048 Uiso 1 1 calc R . .
H22C H 0.4875 -0.3462 0.0952 0.048 Uiso 1 1 calc R . .
C23 C 0.8304(2) 0.29662(14) 0.08347(9) 0.0130(5) Uani 1 1 d . . .
C24 C 0.8168(2) 0.24134(14) 0.12579(8) 0.0113(4) Uani 1 1 d . . .
C25 C 0.7750(2) 0.27427(13) 0.17538(8) 0.0114(4) Uani 1 1 d . . .
C26 C 0.7693(2) 0.35776(13) 0.18036(8) 0.0125(4) Uani 1 1 d . . .
H26 H 0.7503 0.3787 0.2131 0.015 Uiso 1 1 calc R . .
C27 C 0.79018(19) 0.41379(15) 0.13975(8) 0.0127(4) Uani 1 1 d . . .
C28 C 0.8148(2) 0.38091(14) 0.09140(8) 0.0144(5) Uani 1 1 d . . .
H28 H 0.8213 0.4156 0.0631 0.017 Uiso 1 1 calc R . .
C29 C 0.7325(2) 0.21858(14) 0.22074(8) 0.0133(4) Uani 1 1 d . . .
C30 C 0.6132(2) 0.15862(15) 0.20366(9) 0.0179(5) Uani 1 1 d . . .
H30A H 0.5288 0.1883 0.1927 0.027 Uiso 1 1 calc R . .
H30B H 0.5877 0.1241 0.2322 0.027 Uiso 1 1 calc R . .
H30C H 0.6486 0.1261 0.1755 0.027 Uiso 1 1 calc R . .
C31 C 0.8621(2) 0.16951(16) 0.24134(9) 0.0176(5) Uani 1 1 d . . .
H31A H 0.8920 0.1307 0.2158 0.026 Uiso 1 1 calc R . .
H31B H 0.8341 0.1416 0.2724 0.026 Uiso 1 1 calc R . .
H31C H 0.9415 0.2056 0.2488 0.026 Uiso 1 1 calc R . .
C32 C 0.6704(2) 0.26726(16) 0.26615(9) 0.0201(5) Uani 1 1 d . . .
H32A H 0.7454 0.3009 0.2806 0.030 Uiso 1 1 calc R . .
H32B H 0.6350 0.2306 0.2921 0.030 Uiso 1 1 calc R . .
H32C H 0.5920 0.3008 0.2542 0.030 Uiso 1 1 calc R . .
C33 C 0.7813(2) 0.50460(14) 0.15078(8) 0.0147(5) Uani 1 1 d . . .
C34 C 0.8025(3) 0.55521(15) 0.10189(9) 0.0201(5) Uani 1 1 d . . .
H34A H 0.8974 0.5449 0.0878 0.030 Uiso 1 1 calc R . .
H34B H 0.7937 0.6118 0.1102 0.030 Uiso 1 1 calc R . .
H34C H 0.7298 0.5407 0.0769 0.030 Uiso 1 1 calc R . .
C35 C 0.6304(2) 0.52544(15) 0.17357(9) 0.0182(5) Uani 1 1 d . . .
H35A H 0.5561 0.5113 0.1491 0.027 Uiso 1 1 calc R . .
H35B H 0.6256 0.5826 0.1808 0.027 Uiso 1 1 calc R . .
H35C H 0.6159 0.4954 0.2050 0.027 Uiso 1 1 calc R . .
C36 C 0.9010(2) 0.52800(14) 0.18986(9) 0.0186(5) Uani 1 1 d . . .
H36A H 0.8852 0.4996 0.2218 0.028 Uiso 1 1 calc R . .
H36B H 0.8978 0.5855 0.1960 0.028 Uiso 1 1 calc R . .
H36C H 0.9945 0.5135 0.1761 0.028 Uiso 1 1 calc R . .
C37 C 1.1789(3) -0.00589(16) 0.03602(9) 0.0208(5) Uani 1 1 d . . .
H37A H 1.2675 -0.0036 0.0157 0.025 Uiso 1 1 calc R . .
H37B H 1.1474 -0.0621 0.0370 0.025 Uiso 1 1 calc R . .
C38 C 1.2127(2) 0.02149(14) 0.09062(9) 0.0138(5) Uani 1 1 d . . .
C39 C 1.3304(2) -0.00796(15) 0.11930(9) 0.0174(5) Uani 1 1 d . . .
H39 H 1.3915 -0.0475 0.1056 0.021 Uiso 1 1 calc R . .
C40 C 1.3543(2) 0.02236(16) 0.16820(9) 0.0194(5) Uani 1 1 d . . .
H40 H 1.4306 0.0025 0.1882 0.023 Uiso 1 1 calc R . .
C41 C 1.2638(2) 0.08277(16) 0.18742(8) 0.0176(4) Uani 1 1 d . . .
H41 H 1.2806 0.1056 0.2198 0.021 Uiso 1 1 calc R . .
C42 C 1.1486(2) 0.10800(14) 0.15748(8) 0.0138(5) Uani 1 1 d . . .
H42 H 1.0864 0.1476 0.1705 0.017 Uiso 1 1 calc R . .
N1 N 0.74429(19) 0.05969(11) 0.00077(7) 0.0113(4) Uani 1 1 d . . .
N2 N 0.88173(18) 0.20006(12) 0.01411(7) 0.0119(4) Uani 1 1 d . . .
N3 N 1.12244(16) 0.07750(12) 0.11006(6) 0.0120(4) Uani 1 1 d . . .
O1 O 0.82607(16) -0.01233(10) 0.09932(6) 0.0157(3) Uani 1 1 d . . .
O2 O 0.83762(16) 0.16315(9) 0.12151(6) 0.0137(3) Uani 1 1 d . . .
O3 O 1.07278(18) 0.03985(10) 0.01138(5) 0.0187(3) Uani 1 1 d . . .
In1 In 0.915451(14) 0.087908(9) 0.060782(5) 0.01019(4) Uani 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 1.278(3) . ?
C1 C9 1.449(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.284(3) . ?
C2 C23 1.447(3) . ?
C2 H2 0.9300 . ?
C3 N1 1.481(3) . ?
C3 C5 1.523(3) . ?
C3 C4 1.554(3) . ?
C3 H3 0.9800 . ?
C4 N2 1.473(3) . ?
C4 C6 1.520(3) . ?
C4 H4 0.9800 . ?
C5 C7 1.528(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C8 1.533(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.524(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.411(3) . ?
C9 C10 1.430(3) . ?
C10 O1 1.308(2) . ?
C10 C11 1.435(3) . ?
C11 C12 1.383(3) . ?
C11 C15 1.548(3) . ?
C12 C13 1.418(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.370(3) . ?
C13 C19 1.536(3) . ?
C14 H14 0.9300 . ?
C15 C17 1.529(3) . ?
C15 C18 1.535(3) . ?
C15 C16 1.546(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C22 1.519(3) . ?
C19 C20 1.533(3) . ?
C19 C21 1.533(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.410(3) . ?
C23 C24 1.429(3) . ?
C24 O2 1.306(3) . ?
C24 C25 1.444(3) . ?
C25 C26 1.382(3) . ?
C25 C29 1.539(3) . ?
C26 C27 1.411(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(3) . ?
C27 C33 1.524(3) . ?
C28 H28 0.9300 . ?
C29 C32 1.532(3) . ?
C29 C31 1.535(3) . ?
C29 C30 1.541(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.527(3) . ?
C33 C36 1.543(3) . ?
C33 C35 1.545(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O3 1.387(3) . ?
C37 C38 1.514(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N3 1.339(3) . ?
C38 C39 1.398(3) . ?
C39 C40 1.377(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.389(3) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(3) . ?
C41 H41 0.9300 . ?
C42 N3 1.347(3) . ?
C42 H42 0.9300 . ?
N1 In1 2.2582(17) . ?
N2 In1 2.2277(19) . ?
N3 In1 2.2962(16) . ?
O1 In1 2.0957(16) . ?
O2 In1 2.1244(15) . ?
O3 In1 2.0855(15) . ?

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 C9 128.31(19) . . ?
N1 C1 H1 115.8 . . ?
C9 C1 H1 115.8 . . ?
N2 C2 C23 126.8(2) . . ?
N2 C2 H2 116.6 . . ?
C23 C2 H2 116.6 . . ?
N1 C3 C5 114.60(18) . . ?
N1 C3 C4 108.45(16) . . ?
C5 C3 C4 109.59(17) . . ?
N1 C3 H3 108.0 . . ?
C5 C3 H3 108.0 . . ?
C4 C3 H3 108.0 . . ?
N2 C4 C6 118.40(18) . . ?
N2 C4 C3 106.02(16) . . ?
C6 C4 C3 109.93(17) . . ?
N2 C4 H4 107.3 . . ?
C6 C4 H4 107.3 . . ?
C3 C4 H4 107.3 . . ?
C3 C5 C7 110.85(19) . . ?
C3 C5 H5A 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C7 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C4 C6 C8 109.31(19) . . ?
C4 C6 H6A 109.8 . . ?
C8 C6 H6A 109.8 . . ?
C4 C6 H6B 109.8 . . ?
C8 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C5 111.59(19) . . ?
C8 C7 H7A 109.3 . . ?
C5 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C5 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C6 111.58(19) . . ?
C7 C8 H8A 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 120.46(19) . . ?
C14 C9 C1 114.91(18) . . ?
C10 C9 C1 124.62(19) . . ?
O1 C10 C9 123.00(18) . . ?
O1 C10 C11 119.73(18) . . ?
C9 C10 C11 117.27(18) . . ?
C12 C11 C10 118.88(18) . . ?
C12 C11 C15 121.75(19) . . ?
C10 C11 C15 119.36(18) . . ?
C11 C12 C13 124.50(19) . . ?
C11 C12 H12 117.7 . . ?
C13 C12 H12 117.7 . . ?
C14 C13 C12 115.98(18) . . ?
C14 C13 C19 122.50(19) . . ?
C12 C13 C19 121.52(18) . . ?
C13 C14 C9 122.86(19) . . ?
C13 C14 H14 118.6 . . ?
C9 C14 H14 118.6 . . ?
C17 C15 C18 108.00(18) . . ?
C17 C15 C16 109.98(19) . . ?
C18 C15 C16 106.77(18) . . ?
C17 C15 C11 110.32(18) . . ?
C18 C15 C11 112.04(18) . . ?
C16 C15 C11 109.64(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C19 C20 109.7(2) . . ?
C22 C19 C21 107.8(2) . . ?
C20 C19 C21 108.61(18) . . ?
C22 C19 C13 110.84(17) . . ?
C20 C19 C13 109.11(17) . . ?
C21 C19 C13 110.82(18) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 120.4(2) . . ?
C28 C23 C2 115.7(2) . . ?
C24 C23 C2 123.6(2) . . ?
O2 C24 C23 123.38(19) . . ?
O2 C24 C25 118.96(19) . . ?
C23 C24 C25 117.6(2) . . ?
C26 C25 C24 117.8(2) . . ?
C26 C25 C29 120.81(19) . . ?
C24 C25 C29 121.35(19) . . ?
C25 C26 C27 125.2(2) . . ?
C25 C26 H26 117.4 . . ?
C27 C26 H26 117.4 . . ?
C28 C27 C26 116.1(2) . . ?
C28 C27 C33 124.2(2) . . ?
C26 C27 C33 119.66(19) . . ?
C27 C28 C23 122.3(2) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
C32 C29 C31 107.37(18) . . ?
C32 C29 C25 111.52(19) . . ?
C31 C29 C25 112.41(17) . . ?
C32 C29 C30 106.84(17) . . ?
C31 C29 C30 108.36(19) . . ?
C25 C29 C30 110.11(17) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 C34 111.95(18) . . ?
C27 C33 C36 109.22(18) . . ?
C34 C33 C36 108.36(18) . . ?
C27 C33 C35 109.71(18) . . ?
C34 C33 C35 108.01(18) . . ?
C36 C33 C35 109.56(18) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C37 C38 114.3(2) . . ?
O3 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
O3 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
N3 C38 C39 121.3(2) . . ?
N3 C38 C37 115.32(19) . . ?
C39 C38 C37 123.4(2) . . ?
C40 C39 C38 119.0(2) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 119.5(2) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 118.4(2) . . ?
C42 C41 H41 120.8 . . ?
C40 C41 H41 120.8 . . ?
N3 C42 C41 122.5(2) . . ?
N3 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C1 N1 C3 118.62(17) . . ?
C1 N1 In1 125.72(14) . . ?
C3 N1 In1 115.61(13) . . ?
C2 N2 C4 122.94(19) . . ?
C2 N2 In1 127.99(15) . . ?
C4 N2 In1 107.45(13) . . ?
C38 N3 C42 119.22(18) . . ?
C38 N3 In1 110.91(13) . . ?
C42 N3 In1 128.69(13) . . ?
C10 O1 In1 134.19(13) . . ?
C24 O2 In1 133.37(14) . . ?
C37 O3 In1 114.35(13) . . ?
O3 In1 O1 105.32(6) . . ?
O3 In1 O2 155.18(6) . . ?
O1 In1 O2 88.61(6) . . ?
O3 In1 N2 94.54(6) . . ?
O1 In1 N2 148.86(6) . . ?
O2 In1 N2 82.54(6) . . ?
O3 In1 N1 89.09(6) . . ?
O1 In1 N1 83.77(6) . . ?
O2 In1 N1 113.16(6) . . ?
N2 In1 N1 72.62(6) . . ?
O3 In1 N3 74.75(6) . . ?
O1 In1 N3 90.13(6) . . ?
O2 In1 N3 84.97(6) . . ?
N2 In1 N3 118.54(6) . . ?
N1 In1 N3 160.60(6) . . ?

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 N2 -44.8(2) . . . . ?
C5 C3 C4 N2 -170.59(17) . . . . ?
N1 C3 C4 C6 -173.91(17) . . . . ?
C5 C3 C4 C6 60.3(2) . . . . ?
N1 C3 C5 C7 -179.29(18) . . . . ?
C4 C3 C5 C7 -57.1(2) . . . . ?
N2 C4 C6 C8 178.30(17) . . . . ?
C3 C4 C6 C8 -59.7(2) . . . . ?
C3 C5 C7 C8 54.9(3) . . . . ?
C5 C7 C8 C6 -54.9(3) . . . . ?
C4 C6 C8 C7 57.3(2) . . . . ?
N1 C1 C9 C14 -173.6(2) . . . . ?
N1 C1 C9 C10 5.1(3) . . . . ?
C14 C9 C10 O1 178.43(19) . . . . ?
C1 C9 C10 O1 -0.1(3) . . . . ?
C14 C9 C10 C11 -1.5(3) . . . . ?
C1 C9 C10 C11 179.95(19) . . . . ?
O1 C10 C11 C12 -179.55(18) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
O1 C10 C11 C15 -0.2(3) . . . . ?
C9 C10 C11 C15 179.69(18) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C15 C11 C12 C13 -177.74(19) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C11 C12 C13 C19 177.78(19) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
C19 C13 C14 C9 -179.00(18) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C1 C9 C14 C13 179.46(19) . . . . ?
C12 C11 C15 C17 -119.3(2) . . . . ?
C10 C11 C15 C17 61.4(2) . . . . ?
C12 C11 C15 C18 1.1(3) . . . . ?
C10 C11 C15 C18 -178.21(18) . . . . ?
C12 C11 C15 C16 119.5(2) . . . . ?
C10 C11 C15 C16 -59.8(3) . . . . ?
C14 C13 C19 C22 134.9(2) . . . . ?
C12 C13 C19 C22 -45.1(3) . . . . ?
C14 C13 C19 C20 -104.2(2) . . . . ?
C12 C13 C19 C20 75.7(2) . . . . ?
C14 C13 C19 C21 15.3(3) . . . . ?
C12 C13 C19 C21 -164.7(2) . . . . ?
N2 C2 C23 C28 170.2(2) . . . . ?
N2 C2 C23 C24 -15.3(3) . . . . ?
C28 C23 C24 O2 -176.25(19) . . . . ?
C2 C23 C24 O2 9.5(3) . . . . ?
C28 C23 C24 C25 5.0(3) . . . . ?
C2 C23 C24 C25 -169.20(19) . . . . ?
O2 C24 C25 C26 172.96(18) . . . . ?
C23 C24 C25 C26 -8.3(3) . . . . ?
O2 C24 C25 C29 -9.2(3) . . . . ?
C23 C24 C25 C29 169.54(18) . . . . ?
C24 C25 C26 C27 5.2(3) . . . . ?
C29 C25 C26 C27 -172.58(17) . . . . ?
C25 C26 C27 C28 1.5(3) . . . . ?
C25 C26 C27 C33 -179.85(19) . . . . ?
C26 C27 C28 C23 -5.1(3) . . . . ?
C33 C27 C28 C23 176.32(19) . . . . ?
C24 C23 C28 C27 1.8(3) . . . . ?
C2 C23 C28 C27 176.52(18) . . . . ?
C26 C25 C29 C32 6.5(3) . . . . ?
C24 C25 C29 C32 -171.26(18) . . . . ?
C26 C25 C29 C31 -114.2(2) . . . . ?
C24 C25 C29 C31 68.1(2) . . . . ?
C26 C25 C29 C30 124.9(2) . . . . ?
C24 C25 C29 C30 -52.8(2) . . . . ?
C28 C27 C33 C34 0.1(3) . . . . ?
C26 C27 C33 C34 -178.39(17) . . . . ?
C28 C27 C33 C36 -119.9(2) . . . . ?
C26 C27 C33 C36 61.6(2) . . . . ?
C28 C27 C33 C35 120.0(2) . . . . ?
C26 C27 C33 C35 -58.5(2) . . . . ?
O3 C37 C38 N3 9.2(3) . . . . ?
O3 C37 C38 C39 -170.0(2) . . . . ?
N3 C38 C39 C40 -0.9(3) . . . . ?
C37 C38 C39 C40 178.3(2) . . . . ?
C38 C39 C40 C41 -1.6(3) . . . . ?
C39 C40 C41 C42 2.7(3) . . . . ?
C40 C41 C42 N3 -1.4(3) . . . . ?
C9 C1 N1 C3 179.50(19) . . . . ?
C9 C1 N1 In1 -3.2(3) . . . . ?
C5 C3 N1 C1 -49.7(3) . . . . ?
C4 C3 N1 C1 -172.49(18) . . . . ?
C5 C3 N1 In1 132.72(15) . . . . ?
C4 C3 N1 In1 9.9(2) . . . . ?
C23 C2 N2 C4 167.7(2) . . . . ?
C23 C2 N2 In1 4.1(3) . . . . ?
C6 C4 N2 C2 17.5(3) . . . . ?
C3 C4 N2 C2 -106.5(2) . . . . ?
C6 C4 N2 In1 -176.01(14) . . . . ?
C3 C4 N2 In1 60.05(16) . . . . ?
C39 C38 N3 C42 2.3(3) . . . . ?
C37 C38 N3 C42 -176.95(19) . . . . ?
C39 C38 N3 In1 -166.36(17) . . . . ?
C37 C38 N3 In1 14.4(2) . . . . ?
C41 C42 N3 C38 -1.1(3) . . . . ?
C41 C42 N3 In1 165.25(16) . . . . ?
C9 C10 O1 In1 -6.5(3) . . . . ?
C11 C10 O1 In1 173.38(14) . . . . ?
C23 C24 O2 In1 7.4(3) . . . . ?
C25 C24 O2 In1 -173.86(13) . . . . ?
C38 C37 O3 In1 -31.1(3) . . . . ?
C37 O3 In1 O1 -56.95(17) . . . . ?
C37 O3 In1 O2 65.2(2) . . . . ?
C37 O3 In1 N2 147.27(16) . . . . ?
C37 O3 In1 N1 -140.24(17) . . . . ?
C37 O3 In1 N3 28.90(16) . . . . ?
C10 O1 In1 O3 -81.03(19) . . . . ?
C10 O1 In1 O2 119.79(19) . . . . ?
C10 O1 In1 N2 46.7(2) . . . . ?
C10 O1 In1 N1 6.30(19) . . . . ?
C10 O1 In1 N3 -155.24(19) . . . . ?
C24 O2 In1 O3 71.7(2) . . . . ?
C24 O2 In1 O1 -163.04(18) . . . . ?
C24 O2 In1 N2 -12.97(17) . . . . ?
C24 O2 In1 N1 -80.41(18) . . . . ?
C24 O2 In1 N3 106.71(18) . . . . ?
C2 N2 In1 O3 -148.26(17) . . . . ?
C4 N2 In1 O3 46.11(12) . . . . ?
C2 N2 In1 O1 81.7(2) . . . . ?
C4 N2 In1 O1 -83.98(17) . . . . ?
C2 N2 In1 O2 6.95(17) . . . . ?
C4 N2 In1 O2 -158.68(12) . . . . ?
C2 N2 In1 N1 124.13(18) . . . . ?
C4 N2 In1 N1 -41.51(12) . . . . ?
C2 N2 In1 N3 -73.16(18) . . . . ?
C4 N2 In1 N3 121.21(12) . . . . ?
C1 N1 In1 O3 104.18(18) . . . . ?
C3 N1 In1 O3 -78.43(14) . . . . ?
C1 N1 In1 O1 -1.34(17) . . . . ?
C3 N1 In1 O1 176.04(14) . . . . ?
C1 N1 In1 O2 -87.14(18) . . . . ?
C3 N1 In1 O2 90.24(14) . . . . ?
C1 N1 In1 N2 -160.78(19) . . . . ?
C3 N1 In1 N2 16.61(13) . . . . ?
C1 N1 In1 N3 71.0(3) . . . . ?
C3 N1 In1 N3 -111.6(2) . . . . ?
C38 N3 In1 O3 -23.35(14) . . . . ?
C42 N3 In1 O3 169.34(19) . . . . ?
C38 N3 In1 O1 82.51(15) . . . . ?
C42 N3 In1 O1 -84.80(19) . . . . ?
C38 N3 In1 O2 171.11(15) . . . . ?
C42 N3 In1 O2 3.80(19) . . . . ?
C38 N3 In1 N2 -110.21(15) . . . . ?
C42 N3 In1 N2 82.48(19) . . . . ?
C38 N3 In1 N1 11.2(3) . . . . ?
C42 N3 In1 N1 -156.12(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.071
_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_pm142
_database_code_depnum_ccdc_archive 'CCDC 1062738'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_audit_creation_date             2014-06-15
_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         'C64 H58 In N3 O3 Si2'
_chemical_formula_sum            'C64 H58 In N3 O3 Si2'
_chemical_formula_weight         1088.13
_chemical_absolute_configuration ad
_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'
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'
In In -0.7276 1.3100 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.019(5)
_cell_length_b                   20.066(9)
_cell_length_c                   23.278(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5614(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9492
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0830 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.8422.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46482
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.524
_diffrn_reflns_theta_min         1.340
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX DUO'
_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         0.802
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                8759
_reflns_number_total             10262
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 3469 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.722
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         10262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      0.722
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1257P)²+26.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C18(H18), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C43(H43),
 C45(H45), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.64680(4) 0.19438(3) 0.79763(3) 0.01868(15) Uani 1 1 d . . . . .
Si1 Si 0.55941(18) 0.34695(11) 0.63678(10) 0.0222(5) Uani 1 1 d . . . . .
Si2 Si 1.01944(16) 0.32295(9) 0.79116(11) 0.0210(5) Uani 1 1 d . . . . .
O1 O 0.5705(4) 0.2529(3) 0.7337(3) 0.0229(13) Uani 1 1 d . . . . .
O2 O 0.7839(4) 0.2575(3) 0.8078(3) 0.0242(13) Uani 1 1 d . . . . .
O3 O 0.7067(4) 0.1127(3) 0.8435(3) 0.0250(13) Uani 1 1 d . . . . .
N1 N 0.4706(5) 0.1636(3) 0.8129(3) 0.0204(15) Uani 1 1 d . . . . .
N2 N 0.5898(5) 0.2410(3) 0.8796(3) 0.0177(14) Uani 1 1 d . . . . .
N3 N 0.7052(6) 0.1228(3) 0.7301(3) 0.0212(16) Uani 1 1 d . . . . .
C1 C 0.7625(7) 0.0642(4) 0.8152(4) 0.028(2) Uani 1 1 d . . . . .
H1A H 0.7364 0.0212 0.8287 0.034 Uiso 1 1 calc R . . . .
H1B H 0.8409 0.0676 0.8246 0.034 Uiso 1 1 calc R . . . .
C2 C 0.7491(7) 0.0674(4) 0.7513(4) 0.0251(19) Uani 1 1 d . . . . .
C3 C 0.7846(7) 0.0164(4) 0.7160(4) 0.0267(19) Uani 1 1 d . . . . .
H3 H 0.8168 -0.0217 0.7315 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7718(8) 0.0224(4) 0.6584(4) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.7955 -0.0113 0.6339 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7233(9) 0.0794(5) 0.6368(5) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.7109 0.0841 0.5976 0.050 Uiso 1 1 calc R . . . .
C6 C 0.6934(9) 0.1293(5) 0.6746(5) 0.039(2) Uani 1 1 d . . . . .
H6 H 0.6639 0.1687 0.6601 0.047 Uiso 1 1 calc R . . . .
C7 C 0.3877(6) 0.1676(4) 0.7782(4) 0.0229(18) Uani 1 1 d . . . . .
H7 H 0.3201 0.1501 0.7904 0.028 Uiso 1 1 calc R . . . .
C8 C 0.6185(5) 0.2993(4) 0.8947(3) 0.0210(16) Uani 1 1 d . . . . .
H8 H 0.5743 0.3196 0.9224 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4592(6) 0.1471(4) 0.8723(4) 0.0203(17) Uani 1 1 d . . . . .
H9 H 0.5160 0.1137 0.8815 0.024 Uiso 1 1 calc R . . . .
C10 C 0.4887(6) 0.2109(4) 0.9045(4) 0.0228(18) Uani 1 1 d . . . . .
H10 H 0.4273 0.2425 0.8994 0.027 Uiso 1 1 calc R . . . .
C11 C 0.4985(6) 0.1958(5) 0.9680(4) 0.0300(18) Uani 1 1 d . . . . .
H11A H 0.5164 0.2362 0.9889 0.036 Uiso 1 1 calc R . . . .
H11B H 0.5578 0.1638 0.9743 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3862(7) 0.1668(5) 0.9900(4) 0.035(2) Uani 1 1 d . . . . .
H12A H 0.3932 0.1553 1.0303 0.042 Uiso 1 1 calc R . . . .
H12B H 0.3284 0.2002 0.9864 0.042 Uiso 1 1 calc R . . . .
C13 C 0.3545(8) 0.1065(4) 0.9566(4) 0.0320(19) Uani 1 1 d . . . . .
H13A H 0.2830 0.0904 0.9700 0.038 Uiso 1 1 calc R . . . .
H13B H 0.4090 0.0717 0.9633 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3474(7) 0.1202(4) 0.8932(4) 0.0287(18) Uani 1 1 d . . . . .
H14A H 0.2893 0.1526 0.8858 0.034 Uiso 1 1 calc R . . . .
H14B H 0.3292 0.0795 0.8728 0.034 Uiso 1 1 calc R . . . .
C15 C 0.3915(6) 0.1966(4) 0.7230(4) 0.0200(16) Uani 1 1 d . . . . .
C16 C 0.4766(6) 0.2419(3) 0.7059(4) 0.0217(16) Uani 1 1 d . . . . .
C17 C 0.4578(6) 0.2804(4) 0.6557(4) 0.0204(17) Uani 1 1 d . . . . .
C18 C 0.3673(6) 0.2663(4) 0.6220(4) 0.0211(16) Uani 1 1 d . . . . .
H18 H 0.3584 0.2901 0.5881 0.025 Uiso 1 1 calc R . . . .
C19 C 0.2873(6) 0.2180(4) 0.6358(4) 0.0223(17) Uani 1 1 d . . . . .
C20 C 0.2996(6) 0.1866(4) 0.6866(4) 0.0214(17) Uani 1 1 d . . . . .
H20 H 0.2447 0.1569 0.6981 0.026 Uiso 1 1 calc R . . . .
C21 C 0.1888(6) 0.2037(4) 0.5969(4) 0.0276(19) Uani 1 1 d . . . . .
H21A H 0.1675 0.2437 0.5773 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.1275 0.1879 0.6196 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.2091 0.1703 0.5693 0.041 Uiso 1 1 calc GR . . . .
C22 C 0.6874(6) 0.3054(5) 0.6074(4) 0.0310(19) Uani 1 1 d . . . . .
C23 C 0.7927(8) 0.3195(5) 0.6252(6) 0.047(3) Uani 1 1 d . . . . .
H23 H 0.8027 0.3496 0.6551 0.057 Uiso 1 1 calc R . . . .
C24 C 0.8855(8) 0.2903(5) 0.6002(6) 0.054(3) Uani 1 1 d . . . . .
H24 H 0.9564 0.3022 0.6125 0.065 Uiso 1 1 calc R . . . .
C25 C 0.8732(9) 0.2448(5) 0.5583(5) 0.043(3) Uani 1 1 d . . . . .
H25 H 0.9353 0.2267 0.5402 0.052 Uiso 1 1 calc R . . . .
C26 C 0.7678(8) 0.2253(5) 0.5424(5) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.7579 0.1921 0.5150 0.046 Uiso 1 1 calc R . . . .
C27 C 0.6763(7) 0.2557(5) 0.5679(5) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.6053 0.2417 0.5576 0.044 Uiso 1 1 calc R . . . .
C28 C 0.5840(6) 0.4057(4) 0.6969(4) 0.0251(18) Uani 1 1 d . . . . .
C29 C 0.6706(6) 0.4515(4) 0.6975(5) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.7243 0.4499 0.6687 0.037 Uiso 1 1 calc R . . . .
C30 C 0.6785(7) 0.4990(5) 0.7397(5) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.7382 0.5285 0.7393 0.048 Uiso 1 1 calc R . . . .
C31 C 0.6026(7) 0.5040(4) 0.7812(4) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.6086 0.5367 0.8093 0.041 Uiso 1 1 calc R . . . .
C32 C 0.5165(8) 0.4604(5) 0.7813(5) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.4617 0.4640 0.8094 0.052 Uiso 1 1 calc R . . . .
C33 C 0.5090(8) 0.4115(5) 0.7411(5) 0.039(2) Uani 1 1 d . . . . .
H33 H 0.4511 0.3810 0.7436 0.047 Uiso 1 1 calc R . . . .
C34 C 0.4930(7) 0.3996(4) 0.5798(4) 0.0258(18) Uani 1 1 d . . . . .
C35 C 0.4279(7) 0.4545(5) 0.5953(4) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.4233 0.4664 0.6338 0.038 Uiso 1 1 calc R . . . .
C36 C 0.3710(7) 0.4913(4) 0.5558(4) 0.032(2) Uani 1 1 d . . . . .
H36 H 0.3270 0.5269 0.5673 0.038 Uiso 1 1 calc R . . . .
C37 C 0.3796(8) 0.4749(4) 0.4986(4) 0.035(2) Uani 1 1 d . . . . .
H37 H 0.3410 0.4995 0.4713 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4443(9) 0.4229(5) 0.4820(5) 0.041(2) Uani 1 1 d . . . . .
H38 H 0.4496 0.4115 0.4434 0.050 Uiso 1 1 calc R . . . .
C39 C 0.5026(8) 0.3869(5) 0.5234(4) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.5499 0.3529 0.5115 0.041 Uiso 1 1 calc R . . . .
C40 C 0.7108(6) 0.3378(4) 0.8742(4) 0.0193(17) Uani 1 1 d . . . . .
C41 C 0.7923(6) 0.3138(4) 0.8351(3) 0.0180(16) Uani 1 1 d . . . . .
C42 C 0.8895(6) 0.3527(4) 0.8275(4) 0.0205(17) Uani 1 1 d . . . . .
C43 C 0.8943(7) 0.4162(4) 0.8497(4) 0.027(2) Uani 1 1 d . . . . .
H43 H 0.9572 0.4421 0.8430 0.033 Uiso 1 1 calc R . . . .
C44 C 0.8068(7) 0.4431(4) 0.8823(4) 0.028(2) Uani 1 1 d . . . . .
C45 C 0.7204(6) 0.4021(4) 0.8952(4) 0.0247(18) Uani 1 1 d . . . . .
H45 H 0.6648 0.4181 0.9194 0.030 Uiso 1 1 calc R . . . .
C46 C 0.8135(8) 0.5152(5) 0.9029(6) 0.047(3) Uani 1 1 d . . . . .
H46A H 0.8352 0.5160 0.9426 0.071 Uiso 1 1 calc GR . . . .
H46B H 0.7421 0.5360 0.8987 0.071 Uiso 1 1 calc GR . . . .
H46C H 0.8675 0.5389 0.8804 0.071 Uiso 1 1 calc GR . . . .
C47 C 1.0267(6) 0.2317(4) 0.7754(4) 0.0233(18) Uani 1 1 d . . . . .
C48 C 1.0799(6) 0.1882(4) 0.8120(5) 0.033(2) Uani 1 1 d . . . . .
H48 H 1.1138 0.2046 0.8450 0.040 Uiso 1 1 calc R . . . .
C49 C 1.0840(7) 0.1211(4) 0.8007(5) 0.035(2) Uani 1 1 d . . . . .
H49 H 1.1162 0.0919 0.8270 0.042 Uiso 1 1 calc R . . . .
C50 C 1.0397(6) 0.0974(4) 0.7500(5) 0.033(2) Uani 1 1 d . . . . .
H50 H 1.0450 0.0523 0.7413 0.039 Uiso 1 1 calc R . . . .
C51 C 0.9888(7) 0.1393(4) 0.7130(5) 0.032(2) Uani 1 1 d . . . . .
H51 H 0.9587 0.1229 0.6790 0.039 Uiso 1 1 calc R . . . .
C52 C 0.9813(7) 0.2062(4) 0.7256(4) 0.031(2) Uani 1 1 d . . . . .
H52 H 0.9451 0.2347 0.7001 0.037 Uiso 1 1 calc R . . . .
C53 C 1.0413(6) 0.3691(4) 0.7225(4) 0.0223(18) Uani 1 1 d . . . . .
C54 C 0.9710(6) 0.4203(4) 0.7056(5) 0.0283(19) Uani 1 1 d . . . . .
H54 H 0.9104 0.4318 0.7283 0.034 Uiso 1 1 calc R . . . .
C55 C 0.9909(8) 0.4544(4) 0.6546(4) 0.035(2) Uani 1 1 d . . . . .
H55 H 0.9434 0.4885 0.6434 0.042 Uiso 1 1 calc R . . . .
C56 C 1.0794(8) 0.4380(5) 0.6213(5) 0.038(2) Uani 1 1 d . . . . .
H56 H 1.0929 0.4619 0.5878 0.045 Uiso 1 1 calc R . . . .
C57 C 1.1499(7) 0.3863(4) 0.6365(4) 0.0295(19) Uani 1 1 d . . . . .
H57 H 1.2095 0.3749 0.6130 0.035 Uiso 1 1 calc R . . . .
C58 C 1.1307(7) 0.3523(4) 0.6864(4) 0.030(2) Uani 1 1 d . . . . .
H58 H 1.1776 0.3174 0.6966 0.036 Uiso 1 1 calc R . . . .
C59 C 1.1402(7) 0.3411(3) 0.8403(4) 0.0237(18) Uani 1 1 d . . . . .
C60 C 1.1281(7) 0.3533(4) 0.8978(4) 0.0257(19) Uani 1 1 d . . . . .
H60 H 1.0568 0.3533 0.9133 0.031 Uiso 1 1 calc R . . . .
C61 C 1.2166(7) 0.3656(4) 0.9337(4) 0.029(2) Uani 1 1 d . . . . .
H61 H 1.2049 0.3739 0.9725 0.035 Uiso 1 1 calc R . . . .
C62 C 1.3233(6) 0.3653(4) 0.9114(4) 0.028(2) Uani 1 1 d . . . . .
H62 H 1.3837 0.3749 0.9349 0.034 Uiso 1 1 calc R . . . .
C63 C 1.3398(7) 0.3510(4) 0.8549(4) 0.032(2) Uani 1 1 d . . . . .
H63 H 1.4116 0.3494 0.8401 0.038 Uiso 1 1 calc R . . . .
C64 C 1.2490(7) 0.3389(5) 0.8193(5) 0.034(2) Uani 1 1 d . . . . .
H64 H 1.2611 0.3291 0.7807 0.040 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.106(6) . ?
In1 O2 2.091(5) . ?
In1 O3 2.084(5) . ?
In1 N1 2.234(6) . ?
In1 N2 2.233(7) . ?
In1 N3 2.242(7) . ?
Si1 C17 1.862(8) . ?
Si1 C22 1.879(8) . ?
Si1 C28 1.854(9) . ?
Si1 C34 1.874(9) . ?
Si2 C42 1.874(8) . ?
Si2 C47 1.869(8) . ?
Si2 C53 1.866(9) . ?
Si2 C59 1.884(9) . ?
O1 C16 1.319(10) . ?
O2 C41 1.301(9) . ?
O3 C1 1.352(10) . ?
N1 C7 1.285(10) . ?
N1 C9 1.429(11) . ?
N2 C8 1.270(10) . ?
N2 C10 1.475(9) . ?
N3 C2 1.326(11) . ?
N3 C6 1.307(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.499(14) . ?
C2 C3 1.380(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(15) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C15 1.412(12) . ?
C8 H8 0.9300 . ?
C8 C40 1.433(11) . ?
C9 H9 0.9800 . ?
C9 C10 1.527(11) . ?
C9 C14 1.526(11) . ?
C10 H10 0.9800 . ?
C10 C11 1.513(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.557(11) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.489(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.502(12) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.425(10) . ?
C15 C20 1.407(10) . ?
C16 C17 1.419(12) . ?
C17 C18 1.370(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.402(11) . ?
C19 C20 1.347(12) . ?
C19 C21 1.517(11) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.361(13) . ?
C22 C27 1.362(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.344(16) . ?
C25 H25 0.9300 . ?
C25 C26 1.377(15) . ?
C26 H26 0.9300 . ?
C26 C27 1.390(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(10) . ?
C28 C33 1.372(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.331(14) . ?
C31 H31 0.9300 . ?
C31 C32 1.355(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.359(14) . ?
C33 H33 0.9300 . ?
C34 C35 1.399(13) . ?
C34 C39 1.343(14) . ?
C35 H35 0.9300 . ?
C35 C36 1.363(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.374(14) . ?
C37 H37 0.9300 . ?
C37 C38 1.357(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.394(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.420(11) . ?
C40 C45 1.386(11) . ?
C41 C42 1.416(10) . ?
C42 C43 1.376(12) . ?
C43 H43 0.9300 . ?
C43 C44 1.404(12) . ?
C44 C45 1.358(12) . ?
C44 C46 1.526(12) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.379(12) . ?
C47 C52 1.380(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.373(12) . ?
C49 H49 0.9300 . ?
C49 C50 1.379(15) . ?
C50 H50 0.9300 . ?
C50 C51 1.351(14) . ?
C51 H51 0.9300 . ?
C51 C52 1.378(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.388(11) . ?
C53 C58 1.404(12) . ?
C54 H54 0.9300 . ?
C54 C55 1.389(14) . ?
C55 H55 0.9300 . ?
C55 C56 1.356(14) . ?
C56 H56 0.9300 . ?
C56 C57 1.385(14) . ?
C57 H57 0.9300 . ?
C57 C58 1.366(13) . ?
C58 H58 0.9300 . ?
C59 C60 1.367(13) . ?
C59 C64 1.397(12) . ?
C60 H60 0.9300 . ?
C60 C61 1.375(12) . ?
C61 H61 0.9300 . ?
C61 C62 1.383(12) . ?
C62 H62 0.9300 . ?
C62 C63 1.359(14) . ?
C63 H63 0.9300 . ?
C63 C64 1.392(13) . ?
C64 H64 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
O1 In1 N1 81.6(2) . . ?
O1 In1 N2 103.7(2) . . ?
O1 In1 N3 89.9(3) . . ?
O2 In1 O1 94.9(2) . . ?
O2 In1 N1 153.6(2) . . ?
O2 In1 N2 83.8(2) . . ?
O2 In1 N3 102.7(2) . . ?
O3 In1 O1 162.0(2) . . ?
O3 In1 O2 98.4(2) . . ?
O3 In1 N1 91.6(2) . . ?
O3 In1 N2 89.8(2) . . ?
O3 In1 N3 75.4(3) . . ?
N1 In1 N3 103.4(2) . . ?
N2 In1 N1 71.9(2) . . ?
N2 In1 N3 164.5(2) . . ?
C17 Si1 C22 107.7(4) . . ?
C17 Si1 C34 107.0(4) . . ?
C28 Si1 C17 112.5(4) . . ?
C28 Si1 C22 115.3(4) . . ?
C28 Si1 C34 104.1(4) . . ?
C34 Si1 C22 110.0(4) . . ?
C42 Si2 C59 107.8(4) . . ?
C47 Si2 C42 116.1(4) . . ?
C47 Si2 C59 105.8(3) . . ?
C53 Si2 C42 110.3(4) . . ?
C53 Si2 C47 108.1(4) . . ?
C53 Si2 C59 108.4(4) . . ?
C16 O1 In1 128.8(5) . . ?
C41 O2 In1 130.0(5) . . ?
C1 O3 In1 119.2(5) . . ?
C7 N1 In1 128.1(6) . . ?
C7 N1 C9 123.2(6) . . ?
C9 N1 In1 108.0(4) . . ?
C8 N2 In1 122.6(5) . . ?
C8 N2 C10 119.5(6) . . ?
C10 N2 In1 114.7(5) . . ?
C2 N3 In1 113.7(6) . . ?
C6 N3 In1 126.6(7) . . ?
C6 N3 C2 119.6(8) . . ?
O3 C1 H1A 108.8 . . ?
O3 C1 H1B 108.8 . . ?
O3 C1 C2 113.6(7) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N3 C2 C1 116.6(8) . . ?
N3 C2 C3 121.6(9) . . ?
C3 C2 C1 121.8(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 118.9(9) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(10) . . ?
C6 C5 H5 120.7 . . ?
N3 C6 C5 122.0(9) . . ?
N3 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
N1 C7 H7 117.5 . . ?
N1 C7 C15 124.9(7) . . ?
C15 C7 H7 117.5 . . ?
N2 C8 H8 116.0 . . ?
N2 C8 C40 127.9(7) . . ?
C40 C8 H8 116.0 . . ?
N1 C9 H9 107.6 . . ?
N1 C9 C10 104.9(6) . . ?
N1 C9 C14 118.4(6) . . ?
C10 C9 H9 107.6 . . ?
C14 C9 H9 107.6 . . ?
C14 C9 C10 110.1(7) . . ?
N2 C10 C9 110.0(6) . . ?
N2 C10 H10 107.9 . . ?
N2 C10 C11 113.7(7) . . ?
C9 C10 H10 107.9 . . ?
C11 C10 C9 109.2(7) . . ?
C11 C10 H10 107.9 . . ?
C10 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C10 C11 C12 109.2(7) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.7(8) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.2(7) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C9 C14 H14A 109.9 . . ?
C9 C14 H14B 109.9 . . ?
C13 C14 C9 109.1(7) . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C7 C15 C16 122.7(7) . . ?
C20 C15 C7 117.6(7) . . ?
C20 C15 C16 119.1(7) . . ?
O1 C16 C15 125.7(8) . . ?
O1 C16 C17 116.7(6) . . ?
C17 C16 C15 117.5(7) . . ?
C16 C17 Si1 118.7(5) . . ?
C18 C17 Si1 122.3(7) . . ?
C18 C17 C16 119.0(7) . . ?
C17 C18 H18 118.1 . . ?
C17 C18 C19 123.8(8) . . ?
C19 C18 H18 118.1 . . ?
C18 C19 C21 122.0(8) . . ?
C20 C19 C18 116.6(7) . . ?
C20 C19 C21 121.4(7) . . ?
C15 C20 H20 118.4 . . ?
C19 C20 C15 123.3(7) . . ?
C19 C20 H20 118.4 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Si1 123.9(8) . . ?
C23 C22 C27 116.6(8) . . ?
C27 C22 Si1 119.4(6) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(10) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.1(10) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.3(10) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(10) . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 122.1(9) . . ?
C22 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C29 C28 Si1 123.2(7) . . ?
C33 C28 Si1 121.0(6) . . ?
C33 C28 C29 115.4(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(9) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(8) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 120.8 . . ?
C30 C31 C32 118.5(9) . . ?
C32 C31 H31 120.8 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(9) . . ?
C33 C32 H32 119.5 . . ?
C28 C33 H33 118.9 . . ?
C32 C33 C28 122.3(8) . . ?
C32 C33 H33 118.9 . . ?
C35 C34 Si1 120.0(7) . . ?
C39 C34 Si1 123.3(7) . . ?
C39 C34 C35 116.7(8) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 C34 122.2(9) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(9) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(9) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.3(10) . . ?
C39 C38 H38 120.3 . . ?
C34 C39 C38 122.3(9) . . ?
C34 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C41 C40 C8 124.4(7) . . ?
C45 C40 C8 116.6(7) . . ?
C45 C40 C41 119.0(7) . . ?
O2 C41 C40 123.6(7) . . ?
O2 C41 C42 118.8(7) . . ?
C42 C41 C40 117.5(7) . . ?
C41 C42 Si2 124.6(6) . . ?
C43 C42 Si2 115.5(6) . . ?
C43 C42 C41 119.9(7) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(8) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C46 119.6(8) . . ?
C45 C44 C43 117.4(7) . . ?
C45 C44 C46 123.0(8) . . ?
C40 C45 H45 118.3 . . ?
C44 C45 C40 123.3(8) . . ?
C44 C45 H45 118.3 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Si2 121.4(7) . . ?
C48 C47 C52 117.9(8) . . ?
C52 C47 Si2 120.7(7) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.3(10) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 120.4 . . ?
C48 C49 C50 119.2(9) . . ?
C50 C49 H49 120.4 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(9) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 119.5 . . ?
C51 C52 C47 120.9(9) . . ?
C51 C52 H52 119.5 . . ?
C54 C53 Si2 121.6(7) . . ?
C54 C53 C58 118.3(8) . . ?
C58 C53 Si2 120.1(6) . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.1(8) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(9) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.5 . . ?
C55 C56 C57 121.0(10) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 H57 120.4 . . ?
C58 C57 C56 119.2(9) . . ?
C58 C57 H57 120.4 . . ?
C53 C58 H58 119.4 . . ?
C57 C58 C53 121.2(8) . . ?
C57 C58 H58 119.4 . . ?
C60 C59 Si2 123.2(6) . . ?
C60 C59 C64 116.6(8) . . ?
C64 C59 Si2 120.1(7) . . ?
C59 C60 H60 118.5 . . ?
C59 C60 C61 123.0(8) . . ?
C61 C60 H60 118.5 . . ?
C60 C61 H61 120.4 . . ?
C60 C61 C62 119.2(9) . . ?
C62 C61 H61 120.4 . . ?
C61 C62 H62 120.1 . . ?
C63 C62 C61 119.9(8) . . ?
C63 C62 H62 120.1 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(8) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 H64 119.4 . . ?
C63 C64 C59 121.3(10) . . ?
C63 C64 H64 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
In1 O1 C16 C15 17.1(12) . . . . ?
In1 O1 C16 C17 -165.2(5) . . . . ?
In1 O2 C41 C40 13.1(11) . . . . ?
In1 O2 C41 C42 -169.3(5) . . . . ?
In1 O3 C1 C2 -14.7(9) . . . . ?
In1 N1 C7 C15 -3.8(12) . . . . ?
In1 N1 C9 C10 60.4(6) . . . . ?
In1 N1 C9 C14 -176.3(6) . . . . ?
In1 N2 C8 C40 -19.1(11) . . . . ?
In1 N2 C10 C9 9.4(8) . . . . ?
In1 N2 C10 C11 132.2(6) . . . . ?
In1 N3 C2 C1 -5.6(9) . . . . ?
In1 N3 C2 C3 176.9(6) . . . . ?
In1 N3 C6 C5 -173.9(7) . . . . ?
Si1 C17 C18 C19 -177.9(6) . . . . ?
Si1 C22 C23 C24 -176.4(9) . . . . ?
Si1 C22 C27 C26 176.7(8) . . . . ?
Si1 C28 C29 C30 172.6(8) . . . . ?
Si1 C28 C33 C32 -170.5(9) . . . . ?
Si1 C34 C35 C36 -174.9(7) . . . . ?
Si1 C34 C39 C38 173.9(8) . . . . ?
Si2 C42 C43 C44 -174.5(7) . . . . ?
Si2 C47 C48 C49 179.2(7) . . . . ?
Si2 C47 C52 C51 178.3(6) . . . . ?
Si2 C53 C54 C55 178.8(6) . . . . ?
Si2 C53 C58 C57 -178.5(6) . . . . ?
Si2 C59 C60 C61 179.0(6) . . . . ?
Si2 C59 C64 C63 -179.0(7) . . . . ?
O1 C16 C17 Si1 -4.9(10) . . . . ?
O1 C16 C17 C18 173.4(7) . . . . ?
O2 C41 C42 Si2 -11.3(11) . . . . ?
O2 C41 C42 C43 171.4(8) . . . . ?
O3 C1 C2 N3 13.1(11) . . . . ?
O3 C1 C2 C3 -169.4(7) . . . . ?
N1 C7 C15 C16 -19.3(13) . . . . ?
N1 C7 C15 C20 169.0(8) . . . . ?
N1 C9 C10 N2 -44.9(8) . . . . ?
N1 C9 C10 C11 -170.3(6) . . . . ?
N1 C9 C14 C13 -179.9(7) . . . . ?
N2 C8 C40 C41 -4.8(13) . . . . ?
N2 C8 C40 C45 176.3(8) . . . . ?
N2 C10 C11 C12 178.0(7) . . . . ?
N3 C2 C3 C4 -1.6(12) . . . . ?
C1 C2 C3 C4 -179.0(8) . . . . ?
C2 N3 C6 C5 1.2(15) . . . . ?
C2 C3 C4 C5 -0.3(13) . . . . ?
C3 C4 C5 C6 2.5(15) . . . . ?
C4 C5 C6 N3 -3.1(16) . . . . ?
C6 N3 C2 C1 178.7(8) . . . . ?
C6 N3 C2 C3 1.1(13) . . . . ?
C7 N1 C9 C10 -111.4(8) . . . . ?
C7 N1 C9 C14 11.9(11) . . . . ?
C7 C15 C16 O1 13.1(13) . . . . ?
C7 C15 C16 C17 -164.6(8) . . . . ?
C7 C15 C20 C19 171.9(8) . . . . ?
C8 N2 C10 C9 169.6(7) . . . . ?
C8 N2 C10 C11 -67.6(9) . . . . ?
C8 C40 C41 O2 9.5(12) . . . . ?
C8 C40 C41 C42 -168.0(7) . . . . ?
C8 C40 C45 C44 176.1(8) . . . . ?
C9 N1 C7 C15 166.3(8) . . . . ?
C9 C10 C11 C12 -58.8(9) . . . . ?
C10 N2 C8 C40 -177.7(7) . . . . ?
C10 C9 C14 C13 -59.2(9) . . . . ?
C10 C11 C12 C13 56.8(10) . . . . ?
C11 C12 C13 C14 -56.6(10) . . . . ?
C12 C13 C14 C9 57.5(10) . . . . ?
C14 C9 C10 N2 -173.4(6) . . . . ?
C14 C9 C10 C11 61.2(8) . . . . ?
C15 C16 C17 Si1 173.0(6) . . . . ?
C15 C16 C17 C18 -8.6(11) . . . . ?
C16 C15 C20 C19 -0.2(12) . . . . ?
C16 C17 C18 C19 3.8(12) . . . . ?
C17 Si1 C22 C23 -130.9(10) . . . . ?
C17 Si1 C22 C27 45.9(9) . . . . ?
C17 Si1 C28 C29 167.4(7) . . . . ?
C17 Si1 C28 C33 -20.1(9) . . . . ?
C17 Si1 C34 C35 89.4(7) . . . . ?
C17 Si1 C34 C39 -89.4(8) . . . . ?
C17 C18 C19 C20 3.1(12) . . . . ?
C17 C18 C19 C21 -179.5(8) . . . . ?
C18 C19 C20 C15 -4.9(12) . . . . ?
C20 C15 C16 O1 -175.3(7) . . . . ?
C20 C15 C16 C17 7.0(11) . . . . ?
C21 C19 C20 C15 177.7(7) . . . . ?
C22 Si1 C17 C16 74.8(7) . . . . ?
C22 Si1 C17 C18 -103.5(7) . . . . ?
C22 Si1 C28 C29 43.4(9) . . . . ?
C22 Si1 C28 C33 -144.1(8) . . . . ?
C22 Si1 C34 C35 -153.9(7) . . . . ?
C22 Si1 C34 C39 27.3(9) . . . . ?
C22 C23 C24 C25 -2.3(19) . . . . ?
C23 C22 C27 C26 -6.3(16) . . . . ?
C23 C24 C25 C26 -3.0(18) . . . . ?
C24 C25 C26 C27 3.5(16) . . . . ?
C25 C26 C27 C22 1.3(16) . . . . ?
C27 C22 C23 C24 6.9(17) . . . . ?
C28 Si1 C17 C16 -53.3(7) . . . . ?
C28 Si1 C17 C18 128.4(7) . . . . ?
C28 Si1 C22 C23 -4.4(11) . . . . ?
C28 Si1 C22 C27 172.3(8) . . . . ?
C28 Si1 C34 C35 -29.8(7) . . . . ?
C28 Si1 C34 C39 151.4(7) . . . . ?
C28 C29 C30 C31 -1.2(15) . . . . ?
C29 C28 C33 C32 2.6(16) . . . . ?
C29 C30 C31 C32 0.5(16) . . . . ?
C30 C31 C32 C33 1.8(17) . . . . ?
C31 C32 C33 C28 -3.4(18) . . . . ?
C33 C28 C29 C30 -0.3(13) . . . . ?
C34 Si1 C17 C16 -167.0(6) . . . . ?
C34 Si1 C17 C18 14.7(8) . . . . ?
C34 Si1 C22 C23 112.9(10) . . . . ?
C34 Si1 C22 C27 -70.4(9) . . . . ?
C34 Si1 C28 C29 -77.2(8) . . . . ?
C34 Si1 C28 C33 95.3(8) . . . . ?
C34 C35 C36 C37 -1.5(13) . . . . ?
C35 C34 C39 C38 -4.9(13) . . . . ?
C35 C36 C37 C38 -0.2(14) . . . . ?
C36 C37 C38 C39 -0.7(15) . . . . ?
C37 C38 C39 C34 3.4(15) . . . . ?
C39 C34 C35 C36 4.0(13) . . . . ?
C40 C41 C42 Si2 166.3(6) . . . . ?
C40 C41 C42 C43 -10.9(12) . . . . ?
C41 C40 C45 C44 -2.9(13) . . . . ?
C41 C42 C43 C44 2.9(13) . . . . ?
C42 Si2 C47 C48 -96.0(7) . . . . ?
C42 Si2 C47 C52 85.9(7) . . . . ?
C42 Si2 C53 C54 3.5(8) . . . . ?
C42 Si2 C53 C58 -176.5(6) . . . . ?
C42 Si2 C59 C60 18.7(7) . . . . ?
C42 Si2 C59 C64 -164.9(6) . . . . ?
C42 C43 C44 C45 5.2(14) . . . . ?
C42 C43 C44 C46 -176.4(9) . . . . ?
C43 C44 C45 C40 -5.2(14) . . . . ?
C45 C40 C41 O2 -171.6(7) . . . . ?
C45 C40 C41 C42 10.9(11) . . . . ?
C46 C44 C45 C40 176.5(9) . . . . ?
C47 Si2 C42 C41 -10.5(9) . . . . ?
C47 Si2 C42 C43 166.8(7) . . . . ?
C47 Si2 C53 C54 131.4(6) . . . . ?
C47 Si2 C53 C58 -48.6(7) . . . . ?
C47 Si2 C59 C60 -106.1(7) . . . . ?
C47 Si2 C59 C64 70.3(7) . . . . ?
C47 C48 C49 C50 4.0(13) . . . . ?
C48 C47 C52 C51 0.2(12) . . . . ?
C48 C49 C50 C51 -2.8(13) . . . . ?
C49 C50 C51 C52 0.4(13) . . . . ?
C50 C51 C52 C47 0.9(13) . . . . ?
C52 C47 C48 C49 -2.6(12) . . . . ?
C53 Si2 C42 C41 112.8(7) . . . . ?
C53 Si2 C42 C43 -69.8(8) . . . . ?
C53 Si2 C47 C48 139.5(7) . . . . ?
C53 Si2 C47 C52 -38.6(7) . . . . ?
C53 Si2 C59 C60 138.1(6) . . . . ?
C53 Si2 C59 C64 -45.5(7) . . . . ?
C53 C54 C55 C56 -0.3(13) . . . . ?
C54 C53 C58 C57 1.5(12) . . . . ?
C54 C55 C56 C57 1.5(14) . . . . ?
C55 C56 C57 C58 -1.2(13) . . . . ?
C56 C57 C58 C53 -0.3(12) . . . . ?
C58 C53 C54 C55 -1.2(12) . . . . ?
C59 Si2 C42 C41 -128.9(7) . . . . ?
C59 Si2 C42 C43 48.4(8) . . . . ?
C59 Si2 C47 C48 23.5(8) . . . . ?
C59 Si2 C47 C52 -154.6(6) . . . . ?
C59 Si2 C53 C54 -114.3(7) . . . . ?
C59 Si2 C53 C58 65.7(7) . . . . ?
C59 C60 C61 C62 -0.4(13) . . . . ?
C60 C59 C64 C63 -2.3(12) . . . . ?
C60 C61 C62 C63 -2.0(13) . . . . ?
C61 C62 C63 C64 2.2(13) . . . . ?
C62 C63 C64 C59 0.1(14) . . . . ?
C64 C59 C60 C61 2.5(12) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted in oil'
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          ?
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.015 0.019 -0.013 203 43 ' '
2 -0.015 0.519 0.513 203 43 ' '
3 0.485 -0.019 0.487 203 43 ' '
4 0.515 0.481 0.013 203 43 ' '

_platon_squeeze_void_probe_radius 1.20
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
