#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306781.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_4306781
loop_
_publ_author_name
'Thelma Y. Garcia'
'Marilyn M. Olmstead'
'James C. Fettinger'
'Alan L. Balch'
_publ_section_title
;
Cleavage of the Indium(III) Octaethyloxophlorin Dimer, {InIII(OEPO)}2, with
Lewis Bases. Importance of Outer-Sphere Hydrogen Bonding in Adduct
Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11417
_journal_page_last               11422
_journal_paper_doi               10.1021/ic801605b
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
;          
3(C42 H51 In N8 O), 2(C6 H4 Cl2), 2(C3 H4 N2)
;
_chemical_formula_sum            'C144 H169 Cl4 In3 N28 O3'
_chemical_formula_weight         2826.33
_chemical_name_common            3[(Im)2In(OEPO)].2Im.2o-Cl2C6H4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_audit_update_record
;
2007-11-02 # Formatted by publCIF
;
_cell_angle_alpha                97.908(2)
_cell_angle_beta                 99.977(2)
_cell_angle_gamma                96.864(2)
_cell_formula_units_Z            1
_cell_length_a                   14.8697(14)
_cell_length_b                   15.2718(15)
_cell_length_c                   15.7681(16)
_cell_measurement_reflns_used    7901
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.94
_cell_volume                     3455.1(6)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32432
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick,2003)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.168
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         12494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0754P)²+4.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                8168
_reflns_number_total             12494
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic801605b_si_001_1.cif
_cod_data_source_block           tg21
_cod_database_code               4306781
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
In1 In 0.21545(3) 0.31055(2) 0.48512(2) 0.03626(13) Uani 1 1 d . . .
O1 O 0.3382(3) 0.0570(3) 0.3605(3) 0.0524(10) Uani 1 1 d . . .
N1 N 0.3182(3) 0.2915(3) 0.4089(3) 0.0392(11) Uani 1 1 d . . .
N2 N 0.2016(3) 0.1724(3) 0.4951(3) 0.0387(11) Uani 1 1 d . . .
N3 N 0.1120(3) 0.3293(3) 0.5602(3) 0.0375(10) Uani 1 1 d . . .
N4 N 0.2324(3) 0.4493(3) 0.4793(3) 0.0398(11) Uani 1 1 d . . .
N5 N 0.1073(3) 0.2772(3) 0.3549(3) 0.0395(11) Uani 1 1 d . . .
N6 N 0.0476(4) 0.2348(4) 0.2164(3) 0.0623(15) Uani 1 1 d . . .
H6 H 0.0442 0.2181 0.1602 0.075 Uiso 1 1 calc R . .
N7 N 0.3295(3) 0.3341(3) 0.6080(3) 0.0455(12) Uani 1 1 d . . .
N8 N 0.4392(4) 0.3082(3) 0.7099(3) 0.0541(13) Uani 1 1 d . . .
H8 H 0.4726 0.2792 0.7450 0.065 Uiso 1 1 calc R . .
C1 C 0.3627(4) 0.3574(4) 0.3736(4) 0.0411(13) Uani 1 1 d . . .
C2 C 0.4206(4) 0.3181(4) 0.3194(4) 0.0450(14) Uani 1 1 d . . .
C3 C 0.4107(4) 0.2284(4) 0.3235(4) 0.0465(14) Uani 1 1 d . . .
C4 C 0.3466(4) 0.2116(4) 0.3794(4) 0.0425(13) Uani 1 1 d . . .
C5 C 0.3146(4) 0.1272(4) 0.4019(4) 0.0415(13) Uani 1 1 d . . .
C6 C 0.2529(4) 0.1112(3) 0.4619(4) 0.0417(13) Uani 1 1 d . . .
C7 C 0.2295(4) 0.0284(4) 0.4915(4) 0.0470(14) Uani 1 1 d . . .
C8 C 0.1630(4) 0.0406(4) 0.5408(4) 0.0522(16) Uani 1 1 d . . .
C9 C 0.1466(4) 0.1312(3) 0.5434(4) 0.0447(14) Uani 1 1 d . . .
C10 C 0.0839(4) 0.1745(4) 0.5872(4) 0.0493(15) Uani 1 1 d . . .
H10 H 0.0471 0.1368 0.6151 0.059 Uiso 1 1 calc R . .
C11 C 0.0675(4) 0.2631(3) 0.5960(3) 0.0402(13) Uani 1 1 d . . .
C12 C 0.0042(4) 0.3030(4) 0.6454(4) 0.0475(14) Uani 1 1 d . . .
C13 C 0.0136(4) 0.3920(4) 0.6382(4) 0.0439(14) Uani 1 1 d . . .
C14 C 0.0823(4) 0.4086(3) 0.5857(3) 0.0385(13) Uani 1 1 d . . .
C15 C 0.1173(4) 0.4915(3) 0.5651(3) 0.0397(13) Uani 1 1 d . . .
H15 H 0.0898 0.5411 0.5862 0.048 Uiso 1 1 calc R . .
C16 C 0.1866(4) 0.5112(3) 0.5179(3) 0.0357(12) Uani 1 1 d . . .
C17 C 0.2217(4) 0.5988(3) 0.4996(4) 0.0421(13) Uani 1 1 d . . .
C18 C 0.2861(4) 0.5863(4) 0.4489(4) 0.0438(14) Uani 1 1 d . . .
C19 C 0.2933(4) 0.4918(3) 0.4362(4) 0.0397(13) Uani 1 1 d . . .
C20 C 0.3508(4) 0.4491(4) 0.3883(4) 0.0450(14) Uani 1 1 d . . .
H20 H 0.3879 0.4873 0.3612 0.054 Uiso 1 1 calc R . .
C21 C 0.4797(4) 0.3682(4) 0.2685(4) 0.0566(17) Uani 1 1 d . . .
H21A H 0.5298 0.3338 0.2566 0.068 Uiso 1 1 calc R . .
H21B H 0.5088 0.4263 0.3045 0.068 Uiso 1 1 calc R . .
C22 C 0.4264(5) 0.3854(5) 0.1819(4) 0.0632(18) Uani 1 1 d . . .
H22A H 0.3953 0.3284 0.1467 0.095 Uiso 1 1 calc R . .
H22B H 0.4693 0.4148 0.1503 0.095 Uiso 1 1 calc R . .
H22C H 0.3802 0.4240 0.1932 0.095 Uiso 1 1 calc R . .
C23 C 0.4608(4) 0.1633(4) 0.2772(4) 0.0586(17) Uani 1 1 d . . .
H23A H 0.4692 0.1136 0.3106 0.070 Uiso 1 1 calc R . .
H23B H 0.5228 0.1935 0.2745 0.070 Uiso 1 1 calc R . .
C24 C 0.4091(5) 0.1263(5) 0.1861(5) 0.078(2) Uani 1 1 d . . .
H24A H 0.3470 0.0979 0.1884 0.117 Uiso 1 1 calc R . .
H24B H 0.4422 0.0820 0.1587 0.117 Uiso 1 1 calc R . .
H24C H 0.4042 0.1750 0.1517 0.117 Uiso 1 1 calc R . .
C25 C 0.2728(5) -0.0565(4) 0.4769(5) 0.0602(18) Uani 1 1 d . . .
H25A H 0.2705 -0.0741 0.4137 0.072 Uiso 1 1 calc R . .
H25B H 0.2363 -0.1053 0.4971 0.072 Uiso 1 1 calc R . .
C26 C 0.3733(5) -0.0450(5) 0.5253(5) 0.071(2) Uani 1 1 d . . .
H26A H 0.4100 0.0028 0.5051 0.107 Uiso 1 1 calc R . .
H26B H 0.3982 -0.1010 0.5137 0.107 Uiso 1 1 calc R . .
H26C H 0.3759 -0.0292 0.5882 0.107 Uiso 1 1 calc R . .
C27 C 0.1165(5) -0.0281(5) 0.5867(5) 0.072(2) Uani 1 1 d . . .
H27A H 0.0546 -0.0139 0.5936 0.086 Uiso 1 1 calc R . .
H27B H 0.1088 -0.0884 0.5517 0.086 Uiso 1 1 calc R . .
C28 C 0.1733(5) -0.0262(5) 0.6715(5) 0.080(2) Uani 1 1 d . . .
H28A H 0.2342 -0.0408 0.6642 0.121 Uiso 1 1 calc R . .
H28B H 0.1439 -0.0703 0.7018 0.121 Uiso 1 1 calc R . .
H28C H 0.1802 0.0335 0.7060 0.121 Uiso 1 1 calc R . .
C29 C -0.0588(5) 0.2516(5) 0.6931(4) 0.0620(18) Uani 1 1 d . . .
H29A H -0.1117 0.2835 0.7005 0.074 Uiso 1 1 calc R . .
H29B H -0.0831 0.1917 0.6585 0.074 Uiso 1 1 calc R . .
C30 C -0.0066(5) 0.2423(5) 0.7799(5) 0.076(2) Uani 1 1 d . . .
H30A H 0.0476 0.2134 0.7724 0.114 Uiso 1 1 calc R . .
H30B H -0.0463 0.2057 0.8092 0.114 Uiso 1 1 calc R . .
H30C H 0.0135 0.3015 0.8155 0.114 Uiso 1 1 calc R . .
C31 C -0.0356(4) 0.4633(4) 0.6800(4) 0.0523(16) Uani 1 1 d . . .
H31A H -0.0484 0.5063 0.6394 0.063 Uiso 1 1 calc R . .
H31B H -0.0955 0.4347 0.6895 0.063 Uiso 1 1 calc R . .
C32 C 0.0193(5) 0.5130(5) 0.7651(4) 0.068(2) Uani 1 1 d . . .
H32A H 0.0272 0.4717 0.8073 0.102 Uiso 1 1 calc R . .
H32B H -0.0134 0.5607 0.7871 0.102 Uiso 1 1 calc R . .
H32C H 0.0799 0.5391 0.7567 0.102 Uiso 1 1 calc R . .
C33 C 0.1902(4) 0.6848(4) 0.5325(4) 0.0481(15) Uani 1 1 d . . .
H33A H 0.1221 0.6748 0.5257 0.058 Uiso 1 1 calc R . .
H33B H 0.2064 0.7299 0.4960 0.058 Uiso 1 1 calc R . .
C34 C 0.2320(5) 0.7219(4) 0.6271(4) 0.0581(17) Uani 1 1 d . . .
H34A H 0.2116 0.6802 0.6643 0.087 Uiso 1 1 calc R . .
H34B H 0.2119 0.7797 0.6431 0.087 Uiso 1 1 calc R . .
H34C H 0.2994 0.7297 0.6351 0.087 Uiso 1 1 calc R . .
C35 C 0.3426(4) 0.6563(4) 0.4126(4) 0.0472(14) Uani 1 1 d . . .
H35A H 0.3545 0.6296 0.3555 0.057 Uiso 1 1 calc R . .
H35B H 0.3071 0.7061 0.4032 0.057 Uiso 1 1 calc R . .
C36 C 0.4336(4) 0.6924(4) 0.4737(4) 0.0612(17) Uani 1 1 d . . .
H36A H 0.4221 0.7198 0.5300 0.092 Uiso 1 1 calc R . .
H36B H 0.4684 0.7373 0.4484 0.092 Uiso 1 1 calc R . .
H36C H 0.4695 0.6434 0.4824 0.092 Uiso 1 1 calc R . .
C37 C 0.1250(5) 0.2561(4) 0.2763(4) 0.0577(17) Uani 1 1 d . . .
H37 H 0.1853 0.2560 0.2639 0.069 Uiso 1 1 calc R . .
C38 C -0.0246(4) 0.2432(4) 0.2565(4) 0.0550(16) Uani 1 1 d . . .
H38 H -0.0883 0.2331 0.2306 0.066 Uiso 1 1 calc R . .
C39 C 0.0141(4) 0.2691(4) 0.3424(4) 0.0520(16) Uani 1 1 d . . .
H39 H -0.0199 0.2802 0.3876 0.062 Uiso 1 1 calc R . .
C40 C 0.3867(4) 0.4127(4) 0.6444(4) 0.0515(15) Uani 1 1 d . . .
H40 H 0.3799 0.4695 0.6280 0.062 Uiso 1 1 calc R . .
C41 C 0.4538(5) 0.3968(5) 0.7069(4) 0.0601(17) Uani 1 1 d . . .
H41 H 0.5021 0.4396 0.7422 0.072 Uiso 1 1 calc R . .
C42 C 0.3648(5) 0.2733(4) 0.6499(4) 0.0515(15) Uani 1 1 d . . .
H42 H 0.3399 0.2117 0.6384 0.062 Uiso 1 1 calc R . .
In51 In 0.0000 0.0000 0.0000 0.03323(15) Uani 1 2 d S . .
N51 N -0.1377(3) -0.0178(3) 0.0223(3) 0.0367(10) Uani 1 1 d . . .
N52 N 0.0011(3) 0.1416(3) 0.0144(3) 0.0358(10) Uani 1 1 d . . .
N53 N 0.0574(3) 0.0061(3) 0.1460(3) 0.0390(11) Uani 1 1 d . . .
N54 N 0.1589(3) 0.0078(3) 0.2643(3) 0.0492(12) Uani 1 1 d . . .
H54A H 0.2121 0.0074 0.2989 0.059 Uiso 1 1 calc R . .
C51 C -0.1895(4) -0.0977(3) 0.0254(4) 0.0397(13) Uani 1 1 d . . .
C52 C -0.2785(4) -0.0802(4) 0.0410(4) 0.0475(15) Uani 1 1 d . . .
C53 C -0.2787(4) 0.0103(4) 0.0474(4) 0.0466(14) Uani 1 1 d . . .
C54 C -0.1895(3) 0.0500(3) 0.0356(4) 0.0363(12) Uani 1 1 d . . .
C55 C -0.1606(4) 0.1413(3) 0.0345(3) 0.0391(13) Uani 1 1 d . . .
H55 H -0.2052 0.1797 0.0429 0.047 Uiso 1 1 calc R . .
C56 C -0.0748(4) 0.1837(3) 0.0227(3) 0.0346(12) Uani 1 1 d . . .
C57 C -0.0501(4) 0.2769(3) 0.0206(4) 0.0391(13) Uani 1 1 d . . .
C58 C 0.0409(4) 0.2895(3) 0.0099(4) 0.0423(14) Uani 1 1 d . . .
C59 C 0.0719(4) 0.2032(3) 0.0044(4) 0.0372(12) Uani 1 1 d . A .
C60 C 0.1589(4) 0.1831(3) -0.0131(4) 0.0431(14) Uani 1 1 d . . .
O60 O 0.2171(7) 0.2491(6) -0.0204(7) 0.082(3) Uani 0.50 1 d P A 1
H60 H 0.2021 0.2331 -0.0177 0.099 Uiso 0.50 1 d P B 2
C61 C -0.3560(4) -0.1494(5) 0.0516(5) 0.0653(19) Uani 1 1 d . . .
H61A H -0.4160 -0.1286 0.0342 0.078 Uiso 1 1 calc R . .
H61B H -0.3557 -0.2062 0.0129 0.078 Uiso 1 1 calc R . .
C62 C -0.3449(5) -0.1649(5) 0.1438(5) 0.082(2) Uani 1 1 d . . .
H62A H -0.2812 -0.1740 0.1646 0.124 Uiso 1 1 calc R . .
H62B H -0.3873 -0.2181 0.1472 0.124 Uiso 1 1 calc R . .
H62C H -0.3591 -0.1129 0.1802 0.124 Uiso 1 1 calc R . .
C63 C -0.3561(4) 0.0622(4) 0.0661(5) 0.0589(17) Uani 1 1 d . . .
H63A H -0.3580 0.1118 0.0319 0.071 Uiso 1 1 calc R . .
H63B H -0.4160 0.0223 0.0479 0.071 Uiso 1 1 calc R . .
C64 C -0.3425(5) 0.0989(5) 0.1605(5) 0.078(2) Uani 1 1 d . . .
H64A H -0.3406 0.0498 0.1945 0.116 Uiso 1 1 calc R . .
H64B H -0.3938 0.1311 0.1711 0.116 Uiso 1 1 calc R . .
H64C H -0.2843 0.1400 0.1782 0.116 Uiso 1 1 calc R . .
C65 C -0.1148(4) 0.3460(4) 0.0224(4) 0.0539(17) Uani 1 1 d . . .
H65A H -0.1564 0.3338 0.0635 0.065 Uiso 1 1 calc R . .
H65B H -0.0784 0.4059 0.0441 0.065 Uiso 1 1 calc R . .
C66 C -0.1720(5) 0.3455(5) -0.0667(5) 0.079(2) Uani 1 1 d . . .
H66A H -0.1313 0.3629 -0.1062 0.119 Uiso 1 1 calc R . .
H66B H -0.2160 0.3880 -0.0622 0.119 Uiso 1 1 calc R . .
H66C H -0.2056 0.2854 -0.0897 0.119 Uiso 1 1 calc R . .
C67 C 0.0999(4) 0.3762(4) 0.0074(4) 0.0561(17) Uani 1 1 d . . .
H67A H 0.0596 0.4224 -0.0024 0.067 Uiso 1 1 calc R . .
H67B H 0.1322 0.3680 -0.0424 0.067 Uiso 1 1 calc R . .
C68 C 0.1713(5) 0.4090(4) 0.0914(5) 0.070(2) Uani 1 1 d . . .
H68A H 0.1396 0.4232 0.1400 0.105 Uiso 1 1 calc R . .
H68B H 0.2110 0.4627 0.0847 0.105 Uiso 1 1 calc R . .
H68C H 0.2092 0.3621 0.1033 0.105 Uiso 1 1 calc R . .
C69 C 0.0156(5) 0.0085(5) 0.2160(5) 0.0641(18) Uani 1 1 d . . .
H69 H -0.0486 0.0089 0.2135 0.077 Uiso 1 1 calc R . .
C70 C 0.1451(4) 0.0063(4) 0.1802(4) 0.0505(15) Uani 1 1 d . . .
H70 H 0.1927 0.0054 0.1471 0.061 Uiso 1 1 calc R . .
C71 C 0.0766(5) 0.0101(5) 0.2883(5) 0.0672(19) Uani 1 1 d . . .
H71 H 0.0646 0.0124 0.3458 0.081 Uiso 1 1 calc R . .
Cl1 Cl 0.57530(15) 0.41443(14) -0.04678(14) 0.0874(6) Uani 1 1 d . . .
Cl2 Cl 0.64029(19) 0.31014(14) 0.10855(16) 0.1041(8) Uani 1 1 d . . .
C81 C 0.6418(4) 0.4683(5) 0.0512(4) 0.0564(17) Uani 1 1 d . . .
C82 C 0.6695(5) 0.4239(5) 0.1176(5) 0.0616(18) Uani 1 1 d . . .
C83 C 0.7224(6) 0.4699(6) 0.1953(5) 0.080(2) Uani 1 1 d . . .
H83 H 0.7411 0.4390 0.2422 0.096 Uiso 1 1 calc R . .
C84 C 0.7478(6) 0.5610(7) 0.2043(5) 0.084(2) Uani 1 1 d . . .
H84 H 0.7840 0.5927 0.2577 0.101 Uiso 1 1 calc R . .
C85 C 0.7221(5) 0.6058(6) 0.1381(6) 0.078(2) Uani 1 1 d . . .
H85 H 0.7414 0.6684 0.1450 0.093 Uiso 1 1 calc R . .
C86 C 0.6682(5) 0.5614(5) 0.0609(5) 0.071(2) Uani 1 1 d . . .
H86 H 0.6490 0.5931 0.0147 0.086 Uiso 1 1 calc R . .
C91 C 0.4336(6) -0.1353(5) 0.2821(5) 0.072(2) Uani 1 1 d . . .
H91 H 0.4593 -0.1320 0.3421 0.087 Uiso 1 1 calc R . .
N91 N 0.4427(4) -0.1990(4) 0.2218(4) 0.0642(15) Uani 1 1 d . . .
C92 C 0.4011(5) -0.1784(5) 0.1456(5) 0.072(2) Uani 1 1 d . . .
H92 H 0.3985 -0.2115 0.0894 0.086 Uiso 1 1 calc R . .
N92 N 0.3859(4) -0.0770(4) 0.2521(4) 0.0752(18) Uani 1 1 d . . .
H92A H 0.3706 -0.0302 0.2824 0.090 Uiso 1 1 calc R . .
C93 C 0.3640(6) -0.1036(6) 0.1620(6) 0.110(4) Uani 1 1 d . . .
H93 H 0.3296 -0.0745 0.1205 0.132 Uiso 1 1 calc R . .
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'
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
N4 In1 N3 89.09(16) . . ?
N4 In1 N1 90.96(16) . . ?
N3 In1 N1 179.51(18) . . ?
N4 In1 N2 178.04(18) . . ?
N3 In1 N2 90.74(16) . . ?
N1 In1 N2 89.23(16) . . ?
N4 In1 N7 90.55(17) . . ?
N3 In1 N7 92.00(16) . . ?
N1 In1 N7 88.49(17) . . ?
N2 In1 N7 87.50(17) . . ?
N4 In1 N5 92.53(16) . . ?
N3 In1 N5 92.27(16) . . ?
N1 In1 N5 87.24(16) . . ?
N2 In1 N5 89.43(16) . . ?
N7 In1 N5 174.77(14) . . ?
C1 N1 C4 107.7(4) . . ?
C1 N1 In1 124.6(3) . . ?
C4 N1 In1 127.5(3) . . ?
C9 N2 C6 108.3(4) . . ?
C9 N2 In1 125.3(3) . . ?
C6 N2 In1 126.1(4) . . ?
C14 N3 C11 108.9(4) . . ?
C14 N3 In1 126.3(3) . . ?
C11 N3 In1 124.7(3) . . ?
C16 N4 C19 108.8(4) . . ?
C16 N4 In1 126.3(3) . . ?
C19 N4 In1 124.8(3) . . ?
C37 N5 C39 104.6(5) . . ?
C37 N5 In1 126.1(4) . . ?
C39 N5 In1 129.2(4) . . ?
C37 N6 C38 108.5(5) . . ?
C37 N6 H6 125.8 . . ?
C38 N6 H6 125.8 . . ?
C42 N7 C40 104.5(5) . . ?
C42 N7 In1 127.6(4) . . ?
C40 N7 In1 127.0(4) . . ?
C42 N8 C41 106.9(5) . . ?
C42 N8 H8 126.5 . . ?
C41 N8 H8 126.5 . . ?
N1 C1 C20 124.3(5) . . ?
N1 C1 C2 108.9(5) . . ?
C20 C1 C2 126.8(5) . . ?
C3 C2 C1 107.2(5) . . ?
C3 C2 C21 127.7(5) . . ?
C1 C2 C21 125.1(5) . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 C23 124.2(5) . . ?
C4 C3 C23 128.3(5) . . ?
N1 C4 C3 108.7(5) . . ?
N1 C4 C5 124.2(5) . . ?
C3 C4 C5 127.1(5) . . ?
O1 C5 C4 116.9(5) . . ?
O1 C5 C6 116.1(5) . . ?
C4 C5 C6 126.8(4) . . ?
N2 C6 C7 108.4(5) . . ?
N2 C6 C5 125.1(5) . . ?
C7 C6 C5 126.3(5) . . ?
C8 C7 C6 107.1(5) . . ?
C8 C7 C25 125.2(5) . . ?
C6 C7 C25 127.6(5) . . ?
C7 C8 C9 107.5(5) . . ?
C7 C8 C27 126.9(5) . . ?
C9 C8 C27 125.6(5) . . ?
N2 C9 C10 123.6(5) . . ?
N2 C9 C8 108.7(5) . . ?
C10 C9 C8 127.7(5) . . ?
C11 C10 C9 130.8(5) . . ?
C11 C10 H10 114.6 . . ?
C9 C10 H10 114.6 . . ?
N3 C11 C10 124.6(5) . . ?
N3 C11 C12 108.1(4) . . ?
C10 C11 C12 127.2(5) . . ?
C13 C12 C11 106.7(5) . . ?
C13 C12 C29 129.1(5) . . ?
C11 C12 C29 124.2(5) . . ?
C12 C13 C14 108.0(4) . . ?
C12 C13 C31 127.3(5) . . ?
C14 C13 C31 124.6(5) . . ?
N3 C14 C15 124.2(5) . . ?
N3 C14 C13 108.2(5) . . ?
C15 C14 C13 127.5(5) . . ?
C16 C15 C14 129.3(5) . . ?
C16 C15 H15 115.3 . . ?
C14 C15 H15 115.3 . . ?
N4 C16 C15 124.6(5) . . ?
N4 C16 C17 108.1(4) . . ?
C15 C16 C17 127.3(5) . . ?
C18 C17 C16 107.3(4) . . ?
C18 C17 C33 128.2(5) . . ?
C16 C17 C33 124.4(5) . . ?
C17 C18 C19 107.4(5) . . ?
C17 C18 C35 127.9(5) . . ?
C19 C18 C35 124.7(5) . . ?
N4 C19 C20 124.6(5) . . ?
N4 C19 C18 108.4(5) . . ?
C20 C19 C18 127.0(5) . . ?
C19 C20 C1 130.5(5) . . ?
C19 C20 H20 114.8 . . ?
C1 C20 H20 114.8 . . ?
C2 C21 C22 113.5(5) . . ?
C2 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C2 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
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 . . ?
C3 C23 C24 111.6(6) . . ?
C3 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C3 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C25 C26 112.5(5) . . ?
C7 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C7 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
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 . . ?
C28 C27 C8 108.7(7) . . ?
C28 C27 H27A 109.9 . . ?
C8 C27 H27A 109.9 . . ?
C28 C27 H27B 109.9 . . ?
C8 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
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 . . ?
C30 C29 C12 109.6(6) . . ?
C30 C29 H29A 109.7 . . ?
C12 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C12 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
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 . . ?
C32 C31 C13 112.8(5) . . ?
C32 C31 H31A 109.0 . . ?
C13 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C13 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
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 . . ?
C17 C33 C34 113.7(5) . . ?
C17 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C17 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
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 . . ?
C36 C35 C18 111.6(5) . . ?
C36 C35 H35A 109.3 . . ?
C18 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C18 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 C37 N6 111.3(6) . . ?
N5 C37 H37 124.4 . . ?
N6 C37 H37 124.4 . . ?
N6 C38 C39 104.6(5) . . ?
N6 C38 H38 127.7 . . ?
C39 C38 H38 127.7 . . ?
N5 C39 C38 111.0(5) . . ?
N5 C39 H39 124.5 . . ?
C38 C39 H39 124.5 . . ?
C41 C40 N7 109.4(6) . . ?
C41 C40 H40 125.3 . . ?
N7 C40 H40 125.3 . . ?
C40 C41 N8 106.9(6) . . ?
C40 C41 H41 126.6 . . ?
N8 C41 H41 126.6 . . ?
N7 C42 N8 112.2(6) . . ?
N7 C42 H42 123.9 . . ?
N8 C42 H42 123.9 . . ?
N51 In51 N51 180.0(3) 2 . ?
N51 In51 N52 90.36(15) 2 2 ?
N51 In51 N52 89.64(15) . 2 ?
N51 In51 N52 89.64(15) 2 . ?
N51 In51 N52 90.36(15) . . ?
N52 In51 N52 180.0(2) 2 . ?
N51 In51 N53 89.24(16) 2 . ?
N51 In51 N53 90.76(16) . . ?
N52 In51 N53 87.57(15) 2 . ?
N52 In51 N53 92.43(15) . . ?
N51 In51 N53 90.76(16) 2 2 ?
N51 In51 N53 89.24(16) . 2 ?
N52 In51 N53 92.43(15) 2 2 ?
N52 In51 N53 87.57(15) . 2 ?
N53 In51 N53 180.0(2) . 2 ?
C51 N51 C54 108.9(4) . . ?
C51 N51 In51 126.2(3) . . ?
C54 N51 In51 124.9(3) . . ?
C59 N52 C56 109.0(4) . . ?
C59 N52 In51 125.8(3) . . ?
C56 N52 In51 124.6(3) . . ?
C70 N53 C69 103.4(5) . . ?
C70 N53 In51 124.8(4) . . ?
C69 N53 In51 131.8(4) . . ?
C70 N54 C71 107.0(5) . . ?
C70 N54 H54A 126.5 . . ?
C71 N54 H54A 126.5 . . ?
N51 C51 C60 124.9(5) . 2 ?
N51 C51 C52 108.3(4) . . ?
C60 C51 C52 126.8(5) 2 . ?
C53 C52 C51 107.4(5) . . ?
C53 C52 C61 126.9(5) . . ?
C51 C52 C61 125.7(5) . . ?
C52 C53 C54 107.7(4) . . ?
C52 C53 C63 127.5(5) . . ?
C54 C53 C63 124.8(5) . . ?
N51 C54 C55 125.5(4) . . ?
N51 C54 C53 107.7(4) . . ?
C55 C54 C53 126.8(4) . . ?
C54 C55 C56 129.2(4) . . ?
C54 C55 H55 115.4 . . ?
C56 C55 H55 115.4 . . ?
N52 C56 C55 125.0(4) . . ?
N52 C56 C57 108.3(4) . . ?
C55 C56 C57 126.7(4) . . ?
C58 C57 C56 107.4(4) . . ?
C58 C57 C65 127.1(5) . . ?
C56 C57 C65 125.4(5) . . ?
C57 C58 C59 107.2(4) . . ?
C57 C58 C67 127.8(5) . . ?
C59 C58 C67 125.0(5) . . ?
N52 C59 C60 125.0(4) . . ?
N52 C59 C58 108.1(4) . . ?
C60 C59 C58 126.8(5) . . ?
O60 C60 C59 116.6(6) . . ?
O60 C60 C51 115.0(6) . 2 ?
C59 C60 C51 128.4(5) . 2 ?
C59 C60 H60 115.8 . . ?
C51 C60 H60 115.9 2 . ?
C62 C61 C52 110.6(6) . . ?
C62 C61 H61A 109.5 . . ?
C52 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C52 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C53 111.0(6) . . ?
C64 C63 H63A 109.4 . . ?
C53 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C53 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
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 . . ?
C66 C65 C57 111.9(5) . . ?
C66 C65 H65A 109.2 . . ?
C57 C65 H65A 109.2 . . ?
C66 C65 H65B 109.2 . . ?
C57 C65 H65B 109.2 . . ?
H65A C65 H65B 107.9 . . ?
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 . . ?
C58 C67 C68 112.7(5) . . ?
C58 C67 H67A 109.1 . . ?
C68 C67 H67A 109.1 . . ?
C58 C67 H67B 109.1 . . ?
C68 C67 H67B 109.1 . . ?
H67A C67 H67B 107.8 . . ?
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 . . ?
C71 C69 N53 110.7(6) . . ?
C71 C69 H69 124.6 . . ?
N53 C69 H69 124.6 . . ?
N54 C70 N53 112.5(5) . . ?
N54 C70 H70 123.7 . . ?
N53 C70 H70 123.7 . . ?
C69 C71 N54 106.4(6) . . ?
C69 C71 H71 126.8 . . ?
N54 C71 H71 126.8 . . ?
C82 C81 C86 120.0(7) . . ?
C82 C81 Cl1 122.1(6) . . ?
C86 C81 Cl1 117.9(5) . . ?
C81 C82 C83 120.2(7) . . ?
C81 C82 Cl2 121.7(6) . . ?
C83 C82 Cl2 118.1(6) . . ?
C84 C83 C82 119.5(7) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C85 C84 C83 121.0(8) . . ?
C85 C84 H84 119.5 . . ?
C83 C84 H84 119.5 . . ?
C84 C85 C86 120.4(8) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C81 119.0(7) . . ?
C85 C86 H86 120.5 . . ?
C81 C86 H86 120.5 . . ?
N92 C91 N91 113.3(6) . . ?
N92 C91 H91 123.4 . . ?
N91 C91 H91 123.4 . . ?
C91 N91 C92 105.9(6) . . ?
C93 C92 N91 109.0(6) . . ?
C93 C92 H92 125.5 . . ?
N91 C92 H92 125.5 . . ?
C91 N92 C93 105.8(6) . . ?
C91 N92 H92A 127.1 . . ?
C93 N92 H92A 127.1 . . ?
C92 C93 N92 106.0(7) . . ?
C92 C93 H93 127.0 . . ?
N92 C93 H93 127.0 . . ?
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 N4 2.120(4) . ?
In1 N3 2.120(4) . ?
In1 N1 2.123(4) . ?
In1 N2 2.126(4) . ?
In1 N7 2.298(5) . ?
In1 N5 2.331(5) . ?
O1 C5 1.294(6) . ?
N1 C1 1.373(7) . ?
N1 C4 1.385(6) . ?
N2 C9 1.366(7) . ?
N2 C6 1.380(6) . ?
N3 C14 1.371(6) . ?
N3 C11 1.379(6) . ?
N4 C16 1.367(6) . ?
N4 C19 1.378(7) . ?
N5 C37 1.316(7) . ?
N5 C39 1.354(7) . ?
N6 C37 1.331(8) . ?
N6 C38 1.346(7) . ?
N6 H6 0.8800 . ?
N7 C42 1.318(7) . ?
N7 C40 1.376(7) . ?
N8 C42 1.326(8) . ?
N8 C41 1.354(8) . ?
N8 H8 0.8800 . ?
C1 C20 1.425(7) . ?
C1 C2 1.438(7) . ?
C2 C3 1.372(8) . ?
C2 C21 1.502(8) . ?
C3 C4 1.430(7) . ?
C3 C23 1.497(7) . ?
C4 C5 1.433(8) . ?
C5 C6 1.452(7) . ?
C6 C7 1.432(7) . ?
C7 C8 1.374(8) . ?
C7 C25 1.522(7) . ?
C8 C9 1.429(7) . ?
C8 C27 1.521(8) . ?
C9 C10 1.424(7) . ?
C10 C11 1.396(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.457(7) . ?
C12 C13 1.373(8) . ?
C12 C29 1.513(8) . ?
C13 C14 1.443(7) . ?
C13 C31 1.522(7) . ?
C14 C15 1.412(7) . ?
C15 C16 1.399(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.462(7) . ?
C17 C18 1.364(8) . ?
C17 C33 1.503(7) . ?
C18 C19 1.449(7) . ?
C18 C35 1.514(8) . ?
C19 C20 1.395(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.528(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.505(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.533(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.447(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.487(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.494(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.514(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.512(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C38 C39 1.360(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.344(8) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
In51 N51 2.129(4) 2 ?
In51 N51 2.129(4) . ?
In51 N52 2.141(4) 2 ?
In51 N52 2.141(4) . ?
In51 N53 2.297(5) . ?
In51 N53 2.297(5) 2 ?
N51 C51 1.374(6) . ?
N51 C54 1.377(6) . ?
N52 C59 1.372(6) . ?
N52 C56 1.381(6) . ?
N53 C70 1.322(7) . ?
N53 C69 1.355(7) . ?
N54 C70 1.304(7) . ?
N54 C71 1.346(7) . ?
N54 H54A 0.8800 . ?
C51 C60 1.431(7) 2 ?
C51 C52 1.436(7) . ?
C52 C53 1.372(8) . ?
C52 C61 1.515(8) . ?
C53 C54 1.444(7) . ?
C53 C63 1.521(7) . ?
C54 C55 1.412(7) . ?
C55 C56 1.414(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.433(7) . ?
C57 C58 1.387(7) . ?
C57 C65 1.511(7) . ?
C58 C59 1.444(7) . ?
C58 C67 1.507(7) . ?
C59 C60 1.428(7) . ?
C60 O60 1.279(11) . ?
C60 C51 1.431(7) 2 ?
C60 H60 0.9569 . ?
O60 H60 0.3226 . ?
C61 C62 1.489(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.486(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.511(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.528(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C71 1.324(9) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
Cl1 C81 1.723(7) . ?
Cl2 C82 1.720(7) . ?
C81 C82 1.356(9) . ?
C81 C86 1.409(9) . ?
C82 C83 1.382(10) . ?
C83 C84 1.378(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.351(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.375(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 N92 1.291(8) . ?
C91 N91 1.299(8) . ?
C91 H91 0.9500 . ?
N91 C92 1.350(8) . ?
C92 C93 1.340(9) . ?
C92 H92 0.9500 . ?
N92 C93 1.393(9) . ?
N92 H92A 0.8800 . ?
C93 H93 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8 N91 0.88 1.92 2.750(7) 157 2_656
N54 H54A O1 0.88 1.97 2.789(7) 155 .
N92 H92A O1 0.88 1.85 2.724(6) 171 .
