#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:00:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180367 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/36/7203679.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203679
loop_
_publ_author_name
'Aurélien Auger'
'Paul M. Burnham'
'Isabelle Chambrier'
'Michael J. Cook'
'David L. Hughes'
_publ_section_title
;
 X-Ray crystallographic studies of three substituted indium(iii)
 phthalocyanines: effect of ring substitution and the axial ligand on
 molecular geometry and packing
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              168
_journal_paper_doi               10.1039/b413189b
_journal_volume                  15
_journal_year                    2005
_chemical_formula_moiety         'C86 H116 F In N8'
_chemical_formula_structural     '[In(C6H4F)(octahexyl-phthalocyanine)]'
_chemical_formula_sum            'C86 H116 F In N8'
_chemical_formula_weight         1395.69
_chemical_name_common            'Compound 2'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                102.92(3)
_cell_angle_beta                 93.73(3)
_cell_angle_gamma                90.50(3)
_cell_formula_units_Z            2
_cell_length_a                   12.873(3)
_cell_length_b                   17.910(4)
_cell_length_c                   17.642(4)
_cell_measurement_temperature    293(1)
_cell_volume                     3955.0(16)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction
'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(1)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1756
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12642
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       'very thin flat needles'
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0620P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1596
_reflns_number_observed          3217
_reflns_number_total             6866
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            b413189b.txt
_cod_data_source_block           paulb3
_cod_original_cell_volume        3955.0(14)
_cod_database_code               7203679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
In In 0.19816(6) 0.32026(5) 0.36593(6) 0.0851(4) Uani 1 1 d . . .
N1 N 0.2588(7) 0.4390(5) 0.4054(8) 0.079(3) Uani 1 1 d . . .
C2 C 0.2554(10) 0.4812(7) 0.4787(10) 0.084(4) Uani 1 1 d . . .
C3 C 0.3392(10) 0.5393(7) 0.4909(10) 0.083(4) Uani 1 1 d . . .
C4 C 0.3709(10) 0.5954(8) 0.5583(9) 0.085(3) Uani 1 1 d . . .
C5 C 0.4596(11) 0.6399(7) 0.5497(10) 0.104(4) Uani 1 1 d . . .
H5 H 0.4849 0.6780 0.5919 0.125 Uiso 1 1 calc R . .
C6 C 0.5094(9) 0.6289(8) 0.4818(12) 0.110(5) Uani 1 1 d . . .
H6 H 0.5681 0.6593 0.4809 0.132 Uiso 1 1 calc R . .
C7 C 0.4776(10) 0.5751(7) 0.4145(9) 0.085(4) Uani 1 1 d . . .
C8 C 0.3897(9) 0.5293(7) 0.4228(10) 0.079(4) Uani 1 1 d . . .
C9 C 0.3384(10) 0.4676(7) 0.3682(11) 0.079(4) Uani 1 1 d . . .
N10 N 0.3601(7) 0.4437(6) 0.2944(9) 0.085(3) Uani 1 1 d . . .
N11 N 0.2288(7) 0.3391(6) 0.2524(6) 0.080(3) Uani 1 1 d . . .
C12 C 0.3090(9) 0.3877(9) 0.2420(10) 0.081(4) Uani 1 1 d . . .
C13 C 0.3324(9) 0.3657(8) 0.1593(10) 0.081(4) Uani 1 1 d . . .
C14 C 0.4006(9) 0.3970(7) 0.1127(11) 0.092(4) Uani 1 1 d . . .
C15 C 0.4037(11) 0.3569(10) 0.0348(11) 0.115(5) Uani 1 1 d . . .
H15 H 0.4463 0.3753 0.0021 0.137 Uiso 1 1 calc R . .
C16 C 0.3451(13) 0.2908(9) 0.0058(9) 0.118(5) Uani 1 1 d . . .
H16 H 0.3541 0.2648 -0.0452 0.141 Uiso 1 1 calc R . .
C17 C 0.2756(11) 0.2609(10) 0.0455(11) 0.112(6) Uani 1 1 d . . .
C18 C 0.2695(9) 0.3009(9) 0.1217(12) 0.093(5) Uani 1 1 d . . .
C19 C 0.2036(10) 0.2883(7) 0.1812(10) 0.088(4) Uani 1 1 d . . .
N20 N 0.1227(9) 0.2394(5) 0.1690(6) 0.083(3) Uani 1 1 d . . .
N21 N 0.0582(7) 0.2652(5) 0.2983(8) 0.083(3) Uani 1 1 d . . .
C22 C 0.0552(10) 0.2310(7) 0.2197(10) 0.079(4) Uani 1 1 d . . .
C23 C -0.0410(9) 0.1816(7) 0.2028(13) 0.088(4) Uani 1 1 d . . .
C24 C -0.0843(12) 0.1383(9) 0.1343(12) 0.103(4) Uani 1 1 d . . .
C25 C -0.1784(12) 0.0975(7) 0.1388(11) 0.111(5) Uani 1 1 d . . .
H25 H -0.2117 0.0682 0.0934 0.133 Uiso 1 1 calc R . .
C26 C -0.2204(10) 0.1004(9) 0.2079(14) 0.108(5) Uani 1 1 d . . .
H26 H -0.2791 0.0696 0.2077 0.130 Uiso 1 1 calc R . .
C27 C -0.1834(11) 0.1447(8) 0.2769(13) 0.100(4) Uani 1 1 d . . .
C28 C -0.0889(11) 0.1875(7) 0.2721(11) 0.088(4) Uani 1 1 d . . .
C29 C -0.0259(10) 0.2425(8) 0.3325(10) 0.081(4) Uani 1 1 d . . .
N30 N -0.0516(7) 0.2690(7) 0.4056(9) 0.087(3) Uani 1 1 d . . .
N31 N 0.0879(7) 0.3640(6) 0.4513(6) 0.084(3) Uani 1 1 d . . .
C32 C -0.0050(10) 0.3272(8) 0.4609(10) 0.083(4) Uani 1 1 d . . .
C33 C -0.0441(10) 0.3626(8) 0.5352(9) 0.083(4) Uani 1 1 d . . .
C34 C -0.1351(10) 0.3443(8) 0.5713(11) 0.093(4) Uani 1 1 d . . .
C35 C -0.1480(10) 0.3940(11) 0.6405(11) 0.114(5) Uani 1 1 d . . .
H35 H -0.2061 0.3860 0.6667 0.137 Uiso 1 1 calc R . .
C36 C -0.0824(12) 0.4553(8) 0.6752(8) 0.108(4) Uani 1 1 d . . .
H36 H -0.0978 0.4854 0.7231 0.129 Uiso 1 1 calc R . .
C37 C 0.0059(11) 0.4734(9) 0.6410(11) 0.098(4) Uani 1 1 d . . .
C38 C 0.0233(10) 0.4246(8) 0.5690(10) 0.079(4) Uani 1 1 d . . .
C39 C 0.1052(10) 0.4229(8) 0.5153(9) 0.081(4) Uani 1 1 d . . .
N40 N 0.1826(9) 0.4744(5) 0.5283(6) 0.086(3) Uani 1 1 d . . .
C41 C 0.3173(8) 0.6100(7) 0.6346(8) 0.097(4) Uani 1 1 d . . .
H41A H 0.3082 0.5613 0.6492 0.117 Uiso 1 1 calc R . .
H41B H 0.2484 0.6291 0.6254 0.117 Uiso 1 1 calc R . .
C42 C 0.3731(9) 0.6662(7) 0.7039(10) 0.120(5) Uani 1 1 d . . .
H42A H 0.4434 0.6487 0.7113 0.144 Uiso 1 1 calc R . .
H42B H 0.3785 0.7157 0.6905 0.144 Uiso 1 1 calc R . .
C43 C 0.3232(10) 0.6769(7) 0.7796(10) 0.119(5) Uani 1 1 d . . .
H43A H 0.3196 0.6277 0.7940 0.143 Uiso 1 1 calc R . .
H43B H 0.2523 0.6932 0.7721 0.143 Uiso 1 1 calc R . .
C44 C 0.3787(9) 0.7348(7) 0.8472(9) 0.109(4) Uani 1 1 d . . .
H44A H 0.4503 0.7199 0.8541 0.131 Uiso 1 1 calc R . .
H44B H 0.3794 0.7848 0.8345 0.131 Uiso 1 1 calc R . .
C45 C 0.3277(10) 0.7401(8) 0.9208(10) 0.134(5) Uani 1 1 d . . .
H45A H 0.3317 0.6913 0.9359 0.161 Uiso 1 1 calc R . .
H45B H 0.2548 0.7516 0.9133 0.161 Uiso 1 1 calc R . .
C46 C 0.3801(10) 0.8018(8) 0.9843(9) 0.151(6) Uani 1 1 d . . .
H46A H 0.3464 0.8047 1.0318 0.227 Uiso 1 1 calc R . .
H46B H 0.3753 0.8502 0.9695 0.227 Uiso 1 1 calc R . .
H46C H 0.4521 0.7900 0.9921 0.227 Uiso 1 1 calc R . .
C71 C 0.5324(8) 0.5692(6) 0.3429(8) 0.094(4) Uani 1 1 d . . .
H71A H 0.4847 0.5831 0.3037 0.113 Uiso 1 1 calc R . .
H71B H 0.5498 0.5160 0.3238 0.113 Uiso 1 1 calc R . .
C72 C 0.6321(8) 0.6182(6) 0.3500(8) 0.107(4) Uani 1 1 d . . .
H72A H 0.6173 0.6711 0.3731 0.128 Uiso 1 1 calc R . .
H72B H 0.6838 0.6009 0.3844 0.128 Uiso 1 1 calc R . .
C73 C 0.6757(9) 0.6136(7) 0.2719(9) 0.121(5) Uani 1 1 d . . .
H73A H 0.6244 0.6314 0.2376 0.145 Uiso 1 1 calc R . .
H73B H 0.6901 0.5607 0.2486 0.145 Uiso 1 1 calc R . .
C74 C 0.7752(10) 0.6619(8) 0.2795(10) 0.151(6) Uani 1 1 d . . .
H74A H 0.7649 0.7120 0.3126 0.182 Uiso 1 1 calc R . .
H74B H 0.8309 0.6378 0.3043 0.182 Uiso 1 1 calc R . .
C75 C 0.8059(12) 0.6712(10) 0.2021(13) 0.207(9) Uani 1 1 d . . .
H75A H 0.8098 0.6211 0.1673 0.248 Uiso 1 1 calc R . .
H75B H 0.7534 0.6998 0.1795 0.248 Uiso 1 1 calc R . .
C76 C 0.9076(19) 0.7116(13) 0.2092(14) 0.354(17) Uani 1 1 d . . .
H76A H 0.9256 0.7168 0.1586 0.531 Uiso 1 1 calc R . .
H76B H 0.9599 0.6829 0.2307 0.531 Uiso 1 1 calc R . .
H76C H 0.9035 0.7615 0.2428 0.531 Uiso 1 1 calc R . .
C141 C 0.4670(8) 0.4708(8) 0.1438(7) 0.108(4) Uani 1 1 d . . .
H14A H 0.4772 0.4790 0.2001 0.129 Uiso 1 1 calc R . .
H14B H 0.5349 0.4635 0.1229 0.129 Uiso 1 1 calc R . .
C142 C 0.4215(15) 0.5404(10) 0.1243(13) 0.212(10) Uani 1 1 d . . .
H14C H 0.4670 0.5824 0.1520 0.254 Uiso 1 1 calc R . .
H14D H 0.4313 0.5355 0.0694 0.254 Uiso 1 1 calc R . .
C143 C 0.3308(13) 0.5642(11) 0.1334(15) 0.244(13) Uani 1 1 d . . .
H14E H 0.3189 0.5674 0.1878 0.293 Uiso 1 1 calc R . .
H14F H 0.2844 0.5238 0.1034 0.293 Uiso 1 1 calc R . .
C144 C 0.2915(16) 0.6387(12) 0.1148(13) 0.219(10) Uani 1 1 d . . .
H14G H 0.3455 0.6780 0.1323 0.263 Uiso 1 1 calc R . .
H14H H 0.2808 0.6312 0.0586 0.263 Uiso 1 1 calc R . .
C145 C 0.2026(16) 0.6649(13) 0.1466(13) 0.236(11) Uani 1 1 d . . .
H14I H 0.2104 0.6693 0.2025 0.283 Uiso 1 1 calc R . .
H14J H 0.1462 0.6284 0.1255 0.283 Uiso 1 1 calc R . .
C146 C 0.1762(16) 0.7400(11) 0.1307(14) 0.283(13) Uani 1 1 d . . .
H14K H 0.1127 0.7570 0.1541 0.424 Uiso 1 1 calc R . .
H14L H 0.1672 0.7356 0.0754 0.424 Uiso 1 1 calc R . .
H14M H 0.2314 0.7765 0.1523 0.424 Uiso 1 1 calc R . .
C171 C 0.2137(10) 0.1852(8) 0.0052(8) 0.132(5) Uani 1 1 d . . .
C172 C 0.281(2) 0.1188(16) -0.0030(19) 0.117(9) Uiso 0.50 1 d P . .
C672 C 0.259(3) 0.1152(18) 0.055(3) 0.141(12) Uiso 0.50 1 d P . .
C173 C 0.325(3) 0.1143(18) 0.088(2) 0.119(12) Uiso 0.50 1 d P . .
C673 C 0.363(3) 0.107(2) 0.057(2) 0.148(15) Uiso 0.50 1 d P . .
C174 C 0.3862(12) 0.0413(10) 0.0856(11) 0.160(6) Uiso 1 1 d . . .
C175 C 0.4165(19) 0.0386(13) 0.1564(18) 0.114(8) Uiso 0.50 1 d P . .
C675 C 0.494(2) 0.0410(16) 0.1277(18) 0.142(10) Uiso 0.50 1 d P . .
C176 C 0.5107(15) -0.0265(12) 0.1563(13) 0.235(8) Uiso 1 1 d . . .
C241 C -0.0365(9) 0.1330(6) 0.0574(10) 0.109(5) Uani 1 1 d . . .
H24A H -0.0254 0.1847 0.0509 0.131 Uiso 1 1 calc R . .
H24B H 0.0315 0.1106 0.0610 0.131 Uiso 1 1 calc R . .
C242 C -0.0944(9) 0.0888(7) -0.0143(10) 0.124(5) Uani 1 1 d . . .
H24C H -0.1084 0.0374 -0.0075 0.149 Uiso 1 1 calc R . .
H24D H -0.1610 0.1125 -0.0201 0.149 Uiso 1 1 calc R . .
C243 C -0.0409(10) 0.0829(8) -0.0869(10) 0.137(5) Uani 1 1 d . . .
H24E H 0.0261 0.0595 -0.0816 0.165 Uiso 1 1 calc R . .
H24F H -0.0285 0.1339 -0.0951 0.165 Uiso 1 1 calc R . .
C244 C -0.1068(12) 0.0337(10) -0.1600(12) 0.159(6) Uani 1 1 d . . .
H24G H -0.1208 -0.0161 -0.1495 0.190 Uiso 1 1 calc R . .
H24H H -0.1733 0.0581 -0.1640 0.190 Uiso 1 1 calc R . .
C245 C -0.0656(13) 0.0220(11) -0.2323(13) 0.187(8) Uani 1 1 d . . .
H24I H 0.0020 -0.0009 -0.2286 0.225 Uiso 1 1 calc R . .
H24J H -0.0547 0.0714 -0.2447 0.225 Uiso 1 1 calc R . .
C246 C -0.1335(12) -0.0299(9) -0.3008(9) 0.193(7) Uani 1 1 d . . .
H24K H -0.0991 -0.0348 -0.3483 0.289 Uiso 1 1 calc R . .
H24L H -0.2000 -0.0071 -0.3063 0.289 Uiso 1 1 calc R . .
H24M H -0.1433 -0.0796 -0.2901 0.289 Uiso 1 1 calc R . .
C271 C -0.2305(10) 0.1407(9) 0.3511(12) 0.131(5) Uani 1 1 d . . .
H27A H -0.3025 0.1234 0.3387 0.158 Uiso 1 1 calc R . .
H27B H -0.2307 0.1921 0.3836 0.158 Uiso 1 1 calc R . .
C272 C -0.1777(15) 0.0891(14) 0.3982(12) 0.195(8) Uani 1 1 d . . .
H27C H -0.1039 0.1022 0.4057 0.234 Uiso 1 1 calc R . .
H27D H -0.2055 0.0989 0.4492 0.234 Uiso 1 1 calc R . .
C273 C -0.190(2) 0.0105(13) 0.3637(15) 0.243(13) Uani 1 1 d . . .
H27E H -0.1641 -0.0003 0.3122 0.291 Uiso 1 1 calc R . .
H27F H -0.2635 -0.0043 0.3585 0.291 Uiso 1 1 calc R . .
C274 C -0.130(2) -0.0349(14) 0.4152(16) 0.251(13) Uani 1 1 d . . .
H27G H -0.0617 -0.0108 0.4287 0.301 Uiso 1 1 calc R . .
H27H H -0.1650 -0.0287 0.4633 0.301 Uiso 1 1 calc R . .
C275 C -0.1167(18) -0.1090(15) 0.3890(14) 0.230(9) Uani 1 1 d . . .
H27I H -0.0860 -0.1152 0.3393 0.276 Uiso 1 1 calc R . .
H27J H -0.1854 -0.1333 0.3784 0.276 Uiso 1 1 calc R . .
C276 C -0.0521(14) -0.1551(12) 0.4371(12) 0.259(12) Uani 1 1 d . . .
H27K H -0.0510 -0.2076 0.4091 0.388 Uiso 1 1 calc R . .
H27L H -0.0823 -0.1523 0.4859 0.388 Uiso 1 1 calc R . .
H27M H 0.0178 -0.1343 0.4465 0.388 Uiso 1 1 calc R . .
C341 C -0.2064(9) 0.2759(7) 0.5364(8) 0.115(5) Uani 1 1 d . . .
C342 C -0.2715(12) 0.2534(10) 0.6019(11) 0.199(8) Uani 1 1 d . . .
C343 C -0.348(2) 0.1942(16) 0.5575(17) 0.115(9) Uiso 0.50 1 d P . .
C843 C -0.293(3) 0.175(2) 0.587(3) 0.198(16) Uiso 0.50 1 d P . .
C344 C -0.413(3) 0.157(3) 0.621(3) 0.184(15) Uiso 0.50 1 d P . .
C844 C -0.354(4) 0.144(3) 0.655(4) 0.25(2) Uiso 0.50 1 d P . .
C345 C -0.395(4) 0.187(3) 0.689(3) 0.23(2) Uiso 0.50 1 d P . .
C845 C -0.466(2) 0.2100(18) 0.659(2) 0.153(11) Uiso 0.50 1 d P . .
C346 C -0.5216(19) 0.1781(14) 0.7208(16) 0.300(11) Uiso 1 1 d . . .
C371 C 0.0766(9) 0.5402(8) 0.6790(8) 0.100(4) Uani 1 1 d . . .
H37A H 0.0741 0.5766 0.6457 0.121 Uiso 1 1 calc R . .
H37B H 0.1472 0.5219 0.6807 0.121 Uiso 1 1 calc R . .
C372 C 0.0549(8) 0.5830(7) 0.7604(10) 0.101(4) Uani 1 1 d . . .
H37C H 0.0894 0.6330 0.7707 0.121 Uiso 1 1 calc R . .
H37D H -0.0194 0.5911 0.7621 0.121 Uiso 1 1 calc R . .
C373 C 0.0891(10) 0.5442(8) 0.8244(10) 0.126(5) Uani 1 1 d . . .
H37E H 0.1638 0.5376 0.8239 0.152 Uiso 1 1 calc R . .
H37F H 0.0564 0.4935 0.8133 0.152 Uiso 1 1 calc R . .
C374 C 0.0641(12) 0.5862(10) 0.9065(11) 0.158(6) Uani 1 1 d . . .
H37G H 0.1060 0.5657 0.9444 0.189 Uiso 1 1 calc R . .
H37H H 0.0831 0.6400 0.9139 0.189 Uiso 1 1 calc R . .
C375 C -0.0454(15) 0.5795(11) 0.9208(12) 0.210(9) Uani 1 1 d . . .
H37I H -0.0864 0.6019 0.8838 0.252 Uiso 1 1 calc R . .
H37J H -0.0646 0.5254 0.9103 0.252 Uiso 1 1 calc R . .
C376 C -0.0733(14) 0.6146(12) 0.9976(12) 0.240(10) Uani 1 1 d . . .
H37K H -0.1466 0.6069 1.0010 0.361 Uiso 1 1 calc R . .
H37L H -0.0571 0.6685 1.0083 0.361 Uiso 1 1 calc R . .
H37M H -0.0350 0.5920 1.0349 0.361 Uiso 1 1 calc R . .
C51 C 0.2965(10) 0.2332(6) 0.3892(11) 0.091(4) Uani 1 1 d . . .
C52 C 0.3693(12) 0.2006(8) 0.3380(9) 0.108(4) Uani 1 1 d . . .
H52 H 0.3753 0.2177 0.2924 0.130 Uiso 1 1 calc R . .
C53 C 0.4325(17) 0.1438(14) 0.3530(14) 0.155(8) Uani 1 1 d . . .
H53 H 0.4834 0.1259 0.3188 0.186 Uiso 1 1 calc R . .
C54 C 0.424(2) 0.1140(16) 0.413(2) 0.22(2) Uani 1 1 d . . .
C55 C 0.3560(19) 0.1415(14) 0.4673(16) 0.189(11) Uani 1 1 d . . .
H55 H 0.3521 0.1217 0.5115 0.227 Uiso 1 1 calc R . .
C56 C 0.2908(10) 0.2016(10) 0.4541(11) 0.128(5) Uani 1 1 d . . .
H56 H 0.2424 0.2204 0.4902 0.154 Uiso 1 1 calc R . .
F57 F 0.4868(9) 0.0584(6) 0.4295(8) 0.297(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C51 In N31 116.9(6) . . ?
C51 In N11 108.1(6) . . ?
N31 In N11 134.9(3) . . ?
C51 In N21 108.0(4) . . ?
N31 In N21 82.8(5) . . ?
N11 In N21 80.3(4) . . ?
C51 In N1 116.6(3) . . ?
N31 In N1 80.6(5) . . ?
N11 In N1 82.7(5) . . ?
N21 In N1 135.3(3) . . ?
C2 N1 C9 109.7(12) . . ?
C2 N1 In 124.3(10) . . ?
C9 N1 In 121.8(10) . . ?
N40 C2 N1 125.6(13) . . ?
N40 C2 C3 127.1(16) . . ?
N1 C2 C3 107.1(13) . . ?
C8 C3 C4 122.6(14) . . ?
C8 C3 C2 107.8(13) . . ?
C4 C3 C2 129.5(18) . . ?
C3 C4 C5 113.9(12) . . ?
C3 C4 C41 125.0(14) . . ?
C5 C4 C41 121.1(14) . . ?
C6 C5 C4 122.8(13) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C5 C6 C7 123.9(13) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 113.8(13) . . ?
C6 C7 C71 120.7(13) . . ?
C8 C7 C71 125.6(14) . . ?
C3 C8 C9 107.3(13) . . ?
C3 C8 C7 123.0(15) . . ?
C9 C8 C7 129.7(17) . . ?
N10 C9 N1 126.6(13) . . ?
N10 C9 C8 125.4(15) . . ?
N1 C9 C8 108.0(13) . . ?
C9 N10 C12 125.5(11) . . ?
C12 N11 C19 108.0(11) . . ?
C12 N11 In 122.2(10) . . ?
C19 N11 In 125.7(10) . . ?
N10 C12 N11 129.2(14) . . ?
N10 C12 C13 123.6(14) . . ?
N11 C12 C13 107.2(13) . . ?
C18 C13 C14 117.6(15) . . ?
C18 C13 C12 108.9(14) . . ?
C14 C13 C12 133.5(14) . . ?
C15 C14 C13 116.2(12) . . ?
C15 C14 C141 120.4(16) . . ?
C13 C14 C141 123.4(15) . . ?
C16 C15 C14 121.4(13) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 125.0(15) . . ?
C17 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?
C16 C17 C18 114.2(16) . . ?
C16 C17 C171 119.7(16) . . ?
C18 C17 C171 126.0(14) . . ?
C17 C18 C13 125.2(14) . . ?
C17 C18 C19 130.6(16) . . ?
C13 C18 C19 104.2(15) . . ?
N20 C19 N11 123.2(14) . . ?
N20 C19 C18 125.0(14) . . ?
N11 C19 C18 111.6(12) . . ?
C22 N20 C19 127.0(12) . . ?
C29 N21 C22 111.3(12) . . ?
C29 N21 In 122.7(11) . . ?
C22 N21 In 123.8(8) . . ?
N20 C22 N21 127.8(12) . . ?
N20 C22 C23 126.1(16) . . ?
N21 C22 C23 106.1(14) . . ?
C24 C23 C28 121.3(14) . . ?
C24 C23 C22 131(2) . . ?
C28 C23 C22 107.9(16) . . ?
C23 C24 C25 116.1(15) . . ?
C23 C24 C241 122.8(17) . . ?
C25 C24 C241 121.1(18) . . ?
C26 C25 C24 121.5(15) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 C25 124.8(15) . . ?
C27 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
C26 C27 C28 113.7(16) . . ?
C26 C27 C271 121.2(15) . . ?
C28 C27 C271 124.7(17) . . ?
C23 C28 C27 122.4(15) . . ?
C23 C28 C29 106.9(15) . . ?
C27 C28 C29 130.7(19) . . ?
N30 C29 N21 126.9(13) . . ?
N30 C29 C28 125.2(15) . . ?
N21 C29 C28 107.7(13) . . ?
C29 N30 C32 128.1(11) . . ?
C39 N31 C32 106.6(11) . . ?
C39 N31 In 126.4(9) . . ?
C32 N31 In 125.7(10) . . ?
N30 C32 N31 123.5(14) . . ?
N30 C32 C33 126.6(13) . . ?
N31 C32 C33 109.8(13) . . ?
C38 C33 C34 122.8(15) . . ?
C38 C33 C32 106.7(13) . . ?
C34 C33 C32 130.4(15) . . ?
C35 C34 C33 112.6(14) . . ?
C35 C34 C341 124.3(15) . . ?
C33 C34 C341 123.1(16) . . ?
C34 C35 C36 125.6(14) . . ?
C34 C35 H35 117.2 . . ?
C36 C35 H35 117.2 . . ?
C35 C36 C37 122.3(15) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 114.9(14) . . ?
C36 C37 C371 122.0(17) . . ?
C38 C37 C371 123.1(15) . . ?
C33 C38 C37 121.7(14) . . ?
C33 C38 C39 105.9(14) . . ?
C37 C38 C39 132.4(15) . . ?
N40 C39 N31 126.6(13) . . ?
N40 C39 C38 122.5(14) . . ?
N31 C39 C38 110.8(12) . . ?
C39 N40 C2 126.2(11) . . ?
C4 C41 C42 116.3(11) . . ?
C4 C41 H41A 108.2 . . ?
C42 C41 H41A 108.2 . . ?
C4 C41 H41B 108.2 . . ?
C42 C41 H41B 108.2 . . ?
H41A C41 H41B 107.4 . . ?
C43 C42 C41 116.0(12) . . ?
C43 C42 H42A 108.3 . . ?
C41 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C41 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C42 C43 C44 115.0(12) . . ?
C42 C43 H43A 108.5 . . ?
C44 C43 H43A 108.5 . . ?
C42 C43 H43B 108.5 . . ?
C44 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C45 C44 C43 112.0(12) . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 C46 110.2(12) . . ?
C44 C45 H45A 109.6 . . ?
C46 C45 H45A 109.6 . . ?
C44 C45 H45B 109.6 . . ?
C46 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C7 C71 C72 116.4(11) . . ?
C7 C71 H71A 108.2 . . ?
C72 C71 H71A 108.2 . . ?
C7 C71 H71B 108.2 . . ?
C72 C71 H71B 108.2 . . ?
H71A C71 H71B 107.3 . . ?
C73 C72 C71 111.8(11) . . ?
C73 C72 H72A 109.3 . . ?
C71 C72 H72A 109.3 . . ?
C73 C72 H72B 109.3 . . ?
C71 C72 H72B 109.3 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 C74 111.4(12) . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C73 111.5(14) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C76 C75 C74 111.1(18) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C142 C141 C14 114.4(11) . . ?
C142 C141 H14A 108.7 . . ?
C14 C141 H14A 108.7 . . ?
C142 C141 H14B 108.7 . . ?
C14 C141 H14B 108.7 . . ?
H14A C141 H14B 107.6 . . ?
C143 C142 C141 128.0(19) . . ?
C143 C142 H14C 105.3 . . ?
C141 C142 H14C 105.3 . . ?
C143 C142 H14D 105.3 . . ?
C141 C142 H14D 105.3 . . ?
H14C C142 H14D 106.0 . . ?
C142 C143 C144 125(2) . . ?
C142 C143 H14E 106.2 . . ?
C144 C143 H14E 106.2 . . ?
C142 C143 H14F 106.2 . . ?
C144 C143 H14F 106.2 . . ?
H14E C143 H14F 106.4 . . ?
C145 C144 C143 116(2) . . ?
C145 C144 H14G 108.3 . . ?
C143 C144 H14G 108.3 . . ?
C145 C144 H14H 108.3 . . ?
C143 C144 H14H 108.3 . . ?
H14G C144 H14H 107.4 . . ?
C144 C145 C146 112(2) . . ?
C144 C145 H14I 109.3 . . ?
C146 C145 H14I 109.3 . . ?
C144 C145 H14J 109.3 . . ?
C146 C145 H14J 109.3 . . ?
H14I C145 H14J 108.0 . . ?
C145 C146 H14K 109.5 . . ?
C145 C146 H14L 109.5 . . ?
H14K C146 H14L 109.5 . . ?
C145 C146 H14M 109.5 . . ?
H14K C146 H14M 109.5 . . ?
H14L C146 H14M 109.5 . . ?
C172 C171 C17 111.0(14) . . ?
C172 C171 C672 38.3(14) . . ?
C17 C171 C672 105.5(15) . . ?
C672 C172 C171 86(3) . . ?
C672 C172 C673 60(3) . . ?
C171 C172 C673 125(3) . . ?
C672 C172 C173 34(2) . . ?
C171 C172 C173 106(2) . . ?
C673 C172 C173 26.5(17) . . ?
C173 C672 C172 107(4) . . ?
C173 C672 C673 34(3) . . ?
C172 C672 C673 75(3) . . ?
C173 C672 C171 130(4) . . ?
C172 C672 C171 56(2) . . ?
C673 C672 C171 114(3) . . ?
C673 C173 C672 99(6) . . ?
C673 C173 C172 62(5) . . ?
C672 C173 C172 39(3) . . ?
C673 C173 C174 66(4) . . ?
C672 C173 C174 122(4) . . ?
C172 C173 C174 110(2) . . ?
C173 C673 C174 85(5) . . ?
C173 C673 C672 47(4) . . ?
C174 C673 C672 108(3) . . ?
C173 C673 C172 92(5) . . ?
C174 C673 C172 131(3) . . ?
C672 C673 C172 45(2) . . ?
C175 C174 C673 127(3) . . ?
C175 C174 C675 47.3(14) . . ?
C673 C174 C675 116(2) . . ?
C175 C174 C173 108(2) . . ?
C673 C174 C173 29.4(18) . . ?
C675 C174 C173 123(2) . . ?
C675 C175 C174 77(2) . . ?
C675 C175 C176 56.2(18) . . ?
C174 C175 C176 110(2) . . ?
C175 C675 C176 81(2) . . ?
C175 C675 C174 55.4(19) . . ?
C176 C675 C174 113(2) . . ?
C675 C176 C175 42.6(13) . . ?
C242 C241 C24 118.1(13) . . ?
C242 C241 H24A 107.8 . . ?
C24 C241 H24A 107.8 . . ?
C242 C241 H24B 107.8 . . ?
C24 C241 H24B 107.8 . . ?
H24A C241 H24B 107.1 . . ?
C243 C242 C241 115.2(13) . . ?
C243 C242 H24C 108.5 . . ?
C241 C242 H24C 108.5 . . ?
C243 C242 H24D 108.5 . . ?
C241 C242 H24D 108.5 . . ?
H24C C242 H24D 107.5 . . ?
C242 C243 C244 111.9(13) . . ?
C242 C243 H24E 109.2 . . ?
C244 C243 H24E 109.2 . . ?
C242 C243 H24F 109.2 . . ?
C244 C243 H24F 109.2 . . ?
H24E C243 H24F 107.9 . . ?
C245 C244 C243 118.5(16) . . ?
C245 C244 H24G 107.7 . . ?
C243 C244 H24G 107.7 . . ?
C245 C244 H24H 107.7 . . ?
C243 C244 H24H 107.7 . . ?
H24G C244 H24H 107.1 . . ?
C244 C245 C246 115.3(16) . . ?
C244 C245 H24I 108.5 . . ?
C246 C245 H24I 108.5 . . ?
C244 C245 H24J 108.5 . . ?
C246 C245 H24J 108.5 . . ?
H24I C245 H24J 107.5 . . ?
C245 C246 H24K 109.5 . . ?
C245 C246 H24L 109.5 . . ?
H24K C246 H24L 109.5 . . ?
C245 C246 H24M 109.5 . . ?
H24K C246 H24M 109.5 . . ?
H24L C246 H24M 109.5 . . ?
C27 C271 C272 116.2(14) . . ?
C27 C271 H27A 108.2 . . ?
C272 C271 H27A 108.2 . . ?
C27 C271 H27B 108.2 . . ?
C272 C271 H27B 108.2 . . ?
H27A C271 H27B 107.4 . . ?
C273 C272 C271 114(2) . . ?
C273 C272 H27C 108.8 . . ?
C271 C272 H27C 108.8 . . ?
C273 C272 H27D 108.8 . . ?
C271 C272 H27D 108.8 . . ?
H27C C272 H27D 107.7 . . ?
C272 C273 C274 109(3) . . ?
C272 C273 H27E 109.9 . . ?
C274 C273 H27E 109.9 . . ?
C272 C273 H27F 109.9 . . ?
C274 C273 H27F 109.9 . . ?
H27E C273 H27F 108.3 . . ?
C275 C274 C273 120(3) . . ?
C275 C274 H27G 107.4 . . ?
C273 C274 H27G 107.4 . . ?
C275 C274 H27H 107.4 . . ?
C273 C274 H27H 107.4 . . ?
H27G C274 H27H 106.9 . . ?
C274 C275 C276 121(3) . . ?
C274 C275 H27I 107.1 . . ?
C276 C275 H27I 107.1 . . ?
C274 C275 H27J 107.1 . . ?
C276 C275 H27J 107.1 . . ?
H27I C275 H27J 106.8 . . ?
C275 C276 H27K 109.5 . . ?
C275 C276 H27L 109.5 . . ?
H27K C276 H27L 109.5 . . ?
C275 C276 H27M 109.5 . . ?
H27K C276 H27M 109.5 . . ?
H27L C276 H27M 109.5 . . ?
C34 C341 C342 110.3(12) . . ?
C843 C342 C343 38.6(18) . . ?
C843 C342 C341 112(2) . . ?
C343 C342 C341 104.0(16) . . ?
C843 C343 C342 65(3) . . ?
C843 C343 C344 77(4) . . ?
C342 C343 C344 109(2) . . ?
C343 C843 C342 77(3) . . ?
C343 C843 C844 104(5) . . ?
C342 C843 C844 116(4) . . ?
C343 C843 C344 71(4) . . ?
C342 C843 C344 111(3) . . ?
C844 C843 C344 34(2) . . ?
C844 C344 C345 55(4) . . ?
C844 C344 C845 110(6) . . ?
C345 C344 C845 55(4) . . ?
C844 C344 C343 101(5) . . ?
C345 C344 C343 115(4) . . ?
C845 C344 C343 107(4) . . ?
C844 C344 C843 69(4) . . ?
C345 C344 C843 98(4) . . ?
C845 C344 C843 122(3) . . ?
C343 C344 C843 32.3(17) . . ?
C344 C844 C345 73(5) . . ?
C344 C844 C843 77(5) . . ?
C345 C844 C843 111(6) . . ?
C344 C844 C845 40(4) . . ?
C345 C844 C845 33(4) . . ?
C843 C844 C845 96(3) . . ?
C844 C345 C845 117(7) . . ?
C844 C345 C344 52(4) . . ?
C845 C345 C344 65(4) . . ?
C844 C345 C346 125(6) . . ?
C845 C345 C346 59(3) . . ?
C344 C345 C346 98(4) . . ?
C345 C845 C344 60(3) . . ?
C345 C845 C346 81(3) . . ?
C344 C845 C346 108(3) . . ?
C345 C845 C844 30(4) . . ?
C344 C845 C844 30(3) . . ?
C346 C845 C844 95(3) . . ?
C845 C346 C345 40(2) . . ?
C37 C371 C372 117.5(12) . . ?
C37 C371 H37A 107.9 . . ?
C372 C371 H37A 107.9 . . ?
C37 C371 H37B 107.9 . . ?
C372 C371 H37B 107.9 . . ?
H37A C371 H37B 107.2 . . ?
C373 C372 C371 115.4(11) . . ?
C373 C372 H37C 108.4 . . ?
C371 C372 H37C 108.4 . . ?
C373 C372 H37D 108.4 . . ?
C371 C372 H37D 108.4 . . ?
H37C C372 H37D 107.5 . . ?
C372 C373 C374 115.4(12) . . ?
C372 C373 H37E 108.4 . . ?
C374 C373 H37E 108.4 . . ?
C372 C373 H37F 108.4 . . ?
C374 C373 H37F 108.4 . . ?
H37E C373 H37F 107.5 . . ?
C375 C374 C373 113.0(15) . . ?
C375 C374 H37G 109.0 . . ?
C373 C374 H37G 109.0 . . ?
C375 C374 H37H 109.0 . . ?
C373 C374 H37H 109.0 . . ?
H37G C374 H37H 107.8 . . ?
C376 C375 C374 116(2) . . ?
C376 C375 H37I 108.3 . . ?
C374 C375 H37I 108.3 . . ?
C376 C375 H37J 108.3 . . ?
C374 C375 H37J 108.3 . . ?
H37I C375 H37J 107.4 . . ?
C375 C376 H37K 109.5 . . ?
C375 C376 H37L 109.5 . . ?
H37K C376 H37L 109.5 . . ?
C375 C376 H37M 109.5 . . ?
H37K C376 H37M 109.5 . . ?
H37L C376 H37M 109.5 . . ?
C52 C51 C56 114.8(13) . . ?
C52 C51 In 121.6(13) . . ?
C56 C51 In 123.5(13) . . ?
C53 C52 C51 121.5(16) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 123(3) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.6 . . ?
C53 C54 F57 124(4) . . ?
C53 C54 C55 121(3) . . ?
F57 C54 C55 115(4) . . ?
C54 C55 C56 118(3) . . ?
C54 C55 H55 121.2 . . ?
C56 C55 H55 121.2 . . ?
C51 C56 C55 122.4(17) . . ?
C51 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
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
In C51 2.111(12) . ?
In N31 2.160(9) . ?
In N11 2.165(9) . ?
In N21 2.191(9) . ?
In N1 2.203(9) . ?
N1 C2 1.349(13) . ?
N1 C9 1.404(14) . ?
C2 N40 1.345(14) . ?
C2 C3 1.463(16) . ?
C3 C8 1.381(14) . ?
C3 C4 1.409(15) . ?
C4 C5 1.422(14) . ?
C4 C41 1.525(14) . ?
C5 C6 1.372(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.426(15) . ?
C7 C71 1.470(14) . ?
C8 C9 1.419(15) . ?
C9 N10 1.326(14) . ?
N10 C12 1.337(14) . ?
N11 C12 1.391(14) . ?
N11 C19 1.394(13) . ?
C12 C13 1.476(15) . ?
C13 C18 1.419(16) . ?
C13 C14 1.432(15) . ?
C14 C15 1.405(16) . ?
C14 C141 1.541(14) . ?
C15 C16 1.376(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.350(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(17) . ?
C17 C171 1.565(18) . ?
C18 C19 1.445(16) . ?
C19 N20 1.329(13) . ?
N20 C22 1.318(13) . ?
N21 C29 1.376(13) . ?
N21 C22 1.383(13) . ?
C22 C23 1.490(16) . ?
C23 C24 1.363(17) . ?
C23 C28 1.389(15) . ?
C24 C25 1.425(17) . ?
C24 C241 1.509(16) . ?
C25 C26 1.356(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.351(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.449(16) . ?
C27 C271 1.493(17) . ?
C28 C29 1.472(16) . ?
C29 N30 1.335(14) . ?
N30 C32 1.361(14) . ?
N31 C39 1.367(13) . ?
N31 C32 1.399(13) . ?
C32 C33 1.447(15) . ?
C33 C38 1.401(14) . ?
C33 C34 1.438(15) . ?
C34 C35 1.362(15) . ?
C34 C341 1.514(16) . ?
C35 C36 1.382(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.389(15) . ?
C36 H36 0.9300 . ?
C37 C38 1.406(16) . ?
C37 C371 1.500(16) . ?
C38 C39 1.458(15) . ?
C39 N40 1.325(13) . ?
C41 C42 1.531(15) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.495(15) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.527(15) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.478(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.507(15) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C71 C72 1.530(13) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.507(14) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.521(15) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.491(19) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.47(2) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C141 C142 1.481(17) . ?
C141 H14A 0.9700 . ?
C141 H14B 0.9700 . ?
C142 C143 1.255(18) . ?
C142 H14C 0.9700 . ?
C142 H14D 0.9700 . ?
C143 C144 1.53(2) . ?
C143 H14E 0.9700 . ?
C143 H14F 0.9700 . ?
C144 C145 1.35(2) . ?
C144 H14G 0.9700 . ?
C144 H14H 0.9700 . ?
C145 C146 1.47(2) . ?
C145 H14I 0.9700 . ?
C145 H14J 0.9700 . ?
C146 H14K 0.9600 . ?
C146 H14L 0.9600 . ?
C146 H14M 0.9600 . ?
C171 C172 1.47(3) . ?
C171 C672 1.77(4) . ?
C172 C672 1.10(4) . ?
C172 C673 1.49(4) . ?
C172 C173 1.69(5) . ?
C672 C173 0.99(4) . ?
C672 C673 1.34(5) . ?
C173 C673 0.75(4) . ?
C173 C174 1.53(4) . ?
C673 C174 1.40(3) . ?
C174 C175 1.30(3) . ?
C174 C675 1.54(3) . ?
C175 C675 1.16(3) . ?
C175 C176 1.69(3) . ?
C675 C176 1.42(3) . ?
C241 C242 1.483(15) . ?
C241 H24A 0.9700 . ?
C241 H24B 0.9700 . ?
C242 C243 1.478(16) . ?
C242 H24C 0.9700 . ?
C242 H24D 0.9700 . ?
C243 C244 1.579(18) . ?
C243 H24E 0.9700 . ?
C243 H24F 0.9700 . ?
C244 C245 1.385(18) . ?
C244 H24G 0.9700 . ?
C244 H24H 0.9700 . ?
C245 C246 1.561(19) . ?
C245 H24I 0.9700 . ?
C245 H24J 0.9700 . ?
C246 H24K 0.9600 . ?
C246 H24L 0.9600 . ?
C246 H24M 0.9600 . ?
C271 C272 1.513(19) . ?
C271 H27A 0.9700 . ?
C271 H27B 0.9700 . ?
C272 C273 1.41(2) . ?
C272 H27C 0.9700 . ?
C272 H27D 0.9700 . ?
C273 C274 1.53(3) . ?
C273 H27E 0.9700 . ?
C273 H27F 0.9700 . ?
C274 C275 1.32(2) . ?
C274 H27G 0.9700 . ?
C274 H27H 0.9700 . ?
C275 C276 1.52(2) . ?
C275 H27I 0.9700 . ?
C275 H27J 0.9700 . ?
C276 H27K 0.9600 . ?
C276 H27L 0.9600 . ?
C276 H27M 0.9600 . ?
C341 C342 1.589(18) . ?
C342 C843 1.38(4) . ?
C342 C343 1.49(3) . ?
C343 C843 0.96(4) . ?
C343 C344 1.69(4) . ?
C843 C844 1.67(6) . ?
C843 C344 1.74(6) . ?
C344 C844 1.00(6) . ?
C344 C345 1.22(6) . ?
C344 C845 1.28(5) . ?
C844 C345 1.04(6) . ?
C844 C845 1.87(6) . ?
C345 C845 1.15(6) . ?
C345 C346 1.78(5) . ?
C845 C346 1.55(3) . ?
C371 C372 1.514(14) . ?
C371 H37A 0.9700 . ?
C371 H37B 0.9700 . ?
C372 C373 1.497(15) . ?
C372 H37C 0.9700 . ?
C372 H37D 0.9700 . ?
C373 C374 1.532(17) . ?
C373 H37E 0.9700 . ?
C373 H37F 0.9700 . ?
C374 C375 1.457(18) . ?
C374 H37G 0.9700 . ?
C374 H37H 0.9700 . ?
C375 C376 1.43(2) . ?
C375 H37I 0.9700 . ?
C375 H37J 0.9700 . ?
C376 H37K 0.9600 . ?
C376 H37L 0.9600 . ?
C376 H37M 0.9600 . ?
C51 C52 1.385(15) . ?
C51 C56 1.392(16) . ?
C52 C53 1.37(2) . ?
C52 H52 0.9300 . ?
C53 C54 1.29(3) . ?
C53 H53 0.9300 . ?
C54 F57 1.36(3) . ?
C54 C55 1.36(3) . ?
C55 C56 1.42(2) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
