#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:17:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283060 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131238.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_7131238
loop_
_publ_author_name
'Baird, Samuel R.'
'Hupf, Emanuel'
'Watson, Ian C.'
'Ferguson, Michael J.'
'Rivard, Eric'
_publ_section_title
;
 An indium(I) tetramer bound by anionic N-heterocyclic olefins: ambiphilic
 reactivity, transmetallation and a rare indium-imide.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2903
_journal_page_last               2906
_journal_paper_doi               10.1039/d2cc07006e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C180 H246 In6 N12 P8, 4(C6 H14)'
_chemical_formula_sum            'C204 H302 In6 N12 P8'
_chemical_formula_weight         3859.24
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-29 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                66.0552(7)
_cell_angle_beta                 69.6779(7)
_cell_angle_gamma                71.9143(8)
_cell_formula_units_Z            1
_cell_length_a                   17.9240(3)
_cell_length_b                   18.1563(3)
_cell_length_c                   19.0661(3)
_cell_measurement_reflns_used    9206
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      2.72
_cell_volume                     5212.75(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            237205
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.583
_diffrn_reflns_theta_min         2.622
_diffrn_source                   'Incoatec I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    6.171
_exptl_absorpt_correction_T_max  0.8060
_exptl_absorpt_correction_T_min  0.3321
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         19848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+2.7250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18289
_reflns_number_total             19848
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc07006e3.cif
_cod_data_source_block           riv21e6
_cod_depositor_comments
'Adding full bibliography for 7131233--7131238.cif.'
_cod_original_cell_volume        5212.76(15)
_cod_database_code               7131238
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.748
loop_
_space_group_symop_operation_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_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 0.61253(2) 0.68195(2) 0.29372(2) 0.02532(3) Uani 1 1 d . . . . .
In2 In 0.49966(2) 0.55150(2) 0.29463(2) 0.02540(3) Uani 1 1 d . . . . .
In3 In 0.44121(2) 0.42415(2) 0.55768(2) 0.02512(3) Uani 1 1 d . . . . .
P1 P 0.63587(3) 0.58559(3) 0.21710(3) 0.02530(9) Uani 1 1 d . . . . .
P2 P 0.71620(3) 0.48854(3) 0.29126(3) 0.02321(8) Uani 1 1 d . . . . .
P3 P 0.65433(3) 0.44394(3) 0.42063(3) 0.02485(9) Uani 1 1 d . . . . .
P4 P 0.53312(3) 0.44060(3) 0.41883(2) 0.02504(9) Uani 1 1 d . . . . .
N1 N 0.70771(12) 0.91765(11) 0.18293(10) 0.0367(4) Uani 1 1 d . . . . .
N2 N 0.69909(10) 0.83895(10) 0.30664(9) 0.0299(3) Uani 1 1 d . . . . .
N3 N 0.33763(10) 0.67837(11) 0.18503(10) 0.0321(3) Uani 1 1 d . . . . .
N4 N 0.26020(11) 0.58695(12) 0.24540(11) 0.0392(4) Uani 1 1 d . . . . .
N5 N 0.80366(10) 0.28177(11) 0.22374(11) 0.0341(4) Uani 1 1 d . . . . .
N6 N 0.87291(9) 0.37665(10) 0.18890(9) 0.0288(3) Uani 1 1 d . . . . .
C1 C 0.68510(12) 0.84377(12) 0.23802(11) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.73560(14) 0.95537(14) 0.21795(14) 0.0389(5) Uani 1 1 d . . . . .
C3 C 0.72893(13) 0.90740(13) 0.29493(13) 0.0354(4) Uani 1 1 d . . . . .
C4 C 0.65851(13) 0.79020(12) 0.22359(11) 0.0333(4) Uani 1 1 d . . . . .
H4 H 0.661318 0.805052 0.169009 0.040 Uiso 1 1 calc R U . . .
C5 C 0.76499(18) 1.03343(16) 0.17286(16) 0.0531(6) Uani 1 1 d . . . . .
H5A H 0.726621 1.072922 0.142265 0.064 Uiso 1 1 calc R U . . .
H5B H 0.818327 1.023328 0.136610 0.064 Uiso 1 1 calc R U . . .
H5C H 0.769509 1.055802 0.209822 0.064 Uiso 1 1 calc R U . . .
C6 C 0.74615(16) 0.91891(16) 0.35981(15) 0.0481(6) Uani 1 1 d . . . . .
H6A H 0.785906 0.871520 0.382006 0.058 Uiso 1 1 calc R U . . .
H6B H 0.695891 0.923810 0.401449 0.058 Uiso 1 1 calc R U . . .
H6C H 0.768063 0.969028 0.339009 0.058 Uiso 1 1 calc R U . . .
C11 C 0.69407(17) 0.95377(14) 0.10482(13) 0.0450(5) Uani 1 1 d . . . . .
C12 C 0.76017(19) 0.94690(16) 0.04063(15) 0.0545(6) Uani 1 1 d . . . . .
C13 C 0.7450(3) 0.9832(2) -0.03548(17) 0.0727(9) Uani 1 1 d . . . . .
H13 H 0.788172 0.980088 -0.081027 0.087 Uiso 1 1 calc R U . . .
C14 C 0.6681(3) 1.0228(2) -0.0439(2) 0.0799(11) Uani 1 1 d . . . . .
H14 H 0.659192 1.046786 -0.095578 0.096 Uiso 1 1 calc R U . . .
C15 C 0.6040(2) 1.02881(19) 0.01974(19) 0.0703(9) Uani 1 1 d . . . . .
H15 H 0.551693 1.056793 0.011717 0.084 Uiso 1 1 calc R U . . .
C16 C 0.61481(18) 0.99409(15) 0.09675(16) 0.0522(6) Uani 1 1 d . . . . .
C17 C 0.8434(2) 0.90072(18) 0.05151(17) 0.0631(8) Uani 1 1 d . . . . .
H17 H 0.843872 0.894864 0.105832 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8601(3) 0.8142(2) 0.0489(3) 0.1010(14) Uani 1 1 d . . . . .
H18A H 0.914504 0.785551 0.056157 0.121 Uiso 1 1 calc R U . . .
H18B H 0.819712 0.783963 0.091502 0.121 Uiso 1 1 calc R U . . .
H18C H 0.856808 0.817321 -0.002476 0.121 Uiso 1 1 calc R U . . .
C19 C 0.9121(3) 0.9452(3) -0.0073(2) 0.0981(13) Uani 1 1 d . . . . .
H19A H 0.964170 0.911776 0.003218 0.118 Uiso 1 1 calc R U . . .
H19B H 0.912405 0.953793 -0.061584 0.118 Uiso 1 1 calc R U . . .
H19C H 0.903512 0.998486 -0.001178 0.118 Uiso 1 1 calc R U . . .
C20 C 0.54418(17) 0.99919(16) 0.16727(18) 0.0556(7) Uani 1 1 d . . . . .
H20 H 0.548345 0.943306 0.208553 0.067 Uiso 1 1 calc R U . . .
C21 C 0.4608(2) 1.02065(19) 0.1496(2) 0.0740(9) Uani 1 1 d . . . . .
H21A H 0.417636 1.022998 0.197704 0.089 Uiso 1 1 calc R U . . .
H21B H 0.455223 1.074171 0.107517 0.089 Uiso 1 1 calc R U . . .
H21C H 0.456610 0.978413 0.132309 0.089 Uiso 1 1 calc R U . . .
C22 C 0.5455(2) 1.05895(18) 0.2046(2) 0.0674(8) Uani 1 1 d . . . . .
H22A H 0.498149 1.059404 0.250005 0.081 Uiso 1 1 calc R U . . .
H22B H 0.595219 1.041404 0.222615 0.081 Uiso 1 1 calc R U . . .
H22C H 0.543996 1.114320 0.165198 0.081 Uiso 1 1 calc R U . . .
C31 C 0.67355(12) 0.77946(12) 0.38314(11) 0.0288(4) Uani 1 1 d . . . . .
C32 C 0.72588(12) 0.70405(13) 0.40501(12) 0.0334(4) Uani 1 1 d . . . . .
C33 C 0.70031(14) 0.64945(14) 0.48198(13) 0.0403(5) Uani 1 1 d . . . . .
H33 H 0.734167 0.597395 0.499643 0.048 Uiso 1 1 calc R U . . .
C34 C 0.62708(15) 0.67027(15) 0.53201(13) 0.0436(5) Uani 1 1 d . . . . .
H34 H 0.611847 0.633080 0.584262 0.052 Uiso 1 1 calc R U . . .
C35 C 0.57529(14) 0.74451(15) 0.50742(13) 0.0420(5) Uani 1 1 d . . . . .
H35 H 0.524280 0.757235 0.542277 0.050 Uiso 1 1 calc R U . . .
C36 C 0.59756(13) 0.80079(14) 0.43172(12) 0.0351(4) Uani 1 1 d . . . . .
C37 C 0.80503(14) 0.68164(15) 0.34759(14) 0.0429(5) Uani 1 1 d . . . . .
H37 H 0.795193 0.705504 0.293461 0.051 Uiso 1 1 calc R U . . .
C38 C 0.83456(17) 0.58873(17) 0.36552(18) 0.0568(6) Uani 1 1 d . . . . .
H38A H 0.885678 0.578041 0.326681 0.068 Uiso 1 1 calc R U . . .
H38B H 0.843233 0.563134 0.418997 0.068 Uiso 1 1 calc R U . . .
H38C H 0.793672 0.565577 0.362341 0.068 Uiso 1 1 calc R U . . .
C39 C 0.87124(16) 0.71943(19) 0.3448(2) 0.0636(8) Uani 1 1 d . . . . .
H39A H 0.921488 0.703895 0.307323 0.076 Uiso 1 1 calc R U . . .
H39B H 0.854327 0.779432 0.327573 0.076 Uiso 1 1 calc R U . . .
H39C H 0.880565 0.699292 0.397766 0.076 Uiso 1 1 calc R U . . .
C40 C 0.53948(15) 0.88077(15) 0.40224(15) 0.0449(5) Uani 1 1 d . . . . .
H40 H 0.568928 0.913178 0.348607 0.054 Uiso 1 1 calc R U . . .
C41 C 0.46684(19) 0.8640(2) 0.3925(2) 0.0684(8) Uani 1 1 d . . . . .
H41A H 0.485326 0.830426 0.358078 0.082 Uiso 1 1 calc R U . . .
H41B H 0.435198 0.834430 0.444598 0.082 Uiso 1 1 calc R U . . .
H41C H 0.432864 0.916155 0.368610 0.082 Uiso 1 1 calc R U . . .
C42 C 0.51334(19) 0.93279(19) 0.4554(2) 0.0658(8) Uani 1 1 d . . . . .
H42A H 0.561490 0.942768 0.460741 0.079 Uiso 1 1 calc R U . . .
H42B H 0.479677 0.985426 0.431928 0.079 Uiso 1 1 calc R U . . .
H42C H 0.482010 0.903701 0.507916 0.079 Uiso 1 1 calc R U . . .
C51 C 0.33328(11) 0.60158(13) 0.24275(11) 0.0304(4) Uani 1 1 d . . . . .
C52 C 0.26806(14) 0.71043(15) 0.15499(13) 0.0395(5) Uani 1 1 d . . . . .
C53 C 0.22079(14) 0.65378(15) 0.19175(13) 0.0421(5) Uani 1 1 d . . . . .
C54 C 0.38529(11) 0.55061(13) 0.28823(11) 0.0318(4) Uani 1 1 d . . . . .
H54 H 0.365001 0.503223 0.326222 0.038 Uiso 1 1 calc R U . . .
C55 C 0.25642(16) 0.79355(16) 0.09495(16) 0.0507(6) Uani 1 1 d . . . . .
H55A H 0.303515 0.797471 0.048890 0.061 Uiso 1 1 calc R U . . .
H55B H 0.250712 0.834975 0.118072 0.061 Uiso 1 1 calc R U . . .
H55C H 0.207355 0.803142 0.078215 0.061 Uiso 1 1 calc R U . . .
C56 C 0.14291(17) 0.6521(2) 0.18136(18) 0.0623(8) Uani 1 1 d . . . . .
H56A H 0.101597 0.645419 0.232038 0.075 Uiso 1 1 calc R U . . .
H56B H 0.150701 0.605998 0.163554 0.075 Uiso 1 1 calc R U . . .
H56C H 0.125131 0.703758 0.141639 0.075 Uiso 1 1 calc R U . . .
C61 C 0.39933(12) 0.72236(12) 0.16679(11) 0.0302(4) Uani 1 1 d . . . . .
C62 C 0.39271(13) 0.76521(13) 0.21611(12) 0.0348(4) Uani 1 1 d . . . . .
C63 C 0.45339(15) 0.80760(14) 0.19613(14) 0.0412(5) Uani 1 1 d . . . . .
H63 H 0.451340 0.836183 0.229091 0.049 Uiso 1 1 calc R U . . .
C64 C 0.51695(15) 0.80914(15) 0.12909(14) 0.0445(5) Uani 1 1 d . . . . .
H64 H 0.557504 0.839317 0.116162 0.053 Uiso 1 1 calc R U . . .
C65 C 0.52197(13) 0.76719(14) 0.08079(13) 0.0407(5) Uani 1 1 d . . . . .
H65 H 0.566087 0.768696 0.035018 0.049 Uiso 1 1 calc R U . . .
C66 C 0.46311(12) 0.72265(12) 0.09834(12) 0.0331(4) Uani 1 1 d . . . . .
C67 C 0.32098(15) 0.76803(16) 0.28785(13) 0.0437(5) Uani 1 1 d . . . . .
H67 H 0.285085 0.732772 0.292607 0.052 Uiso 1 1 calc R U . . .
C68 C 0.2714(2) 0.8556(2) 0.2756(2) 0.0903(13) Uani 1 1 d . . . . .
H68A H 0.255472 0.876500 0.225703 0.108 Uiso 1 1 calc R U . . .
H68B H 0.222719 0.855480 0.319807 0.108 Uiso 1 1 calc R U . . .
H68C H 0.304316 0.891012 0.273549 0.108 Uiso 1 1 calc R U . . .
C69 C 0.34594(18) 0.7352(2) 0.36508(15) 0.0585(7) Uani 1 1 d . . . . .
H69A H 0.297513 0.738544 0.408935 0.070 Uiso 1 1 calc R U . . .
H69B H 0.374337 0.677790 0.374487 0.070 Uiso 1 1 calc R U . . .
H69C H 0.382073 0.768111 0.361699 0.070 Uiso 1 1 calc R U . . .
C70 C 0.46678(15) 0.67763(14) 0.04501(13) 0.0408(5) Uani 1 1 d . . . . .
H70 H 0.409827 0.675327 0.050839 0.049 Uiso 1 1 calc R U . . .
C71 C 0.5024(3) 0.7222(2) -0.04203(16) 0.0883(13) Uani 1 1 d . . . . .
H71A H 0.503554 0.690973 -0.074114 0.106 Uiso 1 1 calc R U . . .
H71B H 0.468818 0.777097 -0.058683 0.106 Uiso 1 1 calc R U . . .
H71C H 0.557719 0.727159 -0.049406 0.106 Uiso 1 1 calc R U . . .
C72 C 0.5135(2) 0.58963(17) 0.07012(17) 0.0586(7) Uani 1 1 d . . . . .
H72A H 0.514711 0.562324 0.034585 0.070 Uiso 1 1 calc R U . . .
H72B H 0.569079 0.589747 0.067276 0.070 Uiso 1 1 calc R U . . .
H72C H 0.486706 0.560064 0.124681 0.070 Uiso 1 1 calc R U . . .
C81 C 0.22777(13) 0.51588(15) 0.30022(13) 0.0394(5) Uani 1 1 d . . . . .
C82 C 0.25600(16) 0.44290(18) 0.28306(16) 0.0510(6) Uani 1 1 d . . . . .
C83 C 0.2221(2) 0.3752(2) 0.33717(18) 0.0619(7) Uani 1 1 d . . . . .
H83 H 0.240633 0.324375 0.327393 0.074 Uiso 1 1 calc R U . . .
C84 C 0.16242(19) 0.3809(2) 0.40443(17) 0.0625(8) Uani 1 1 d . . . . .
H84 H 0.139542 0.334299 0.440246 0.075 Uiso 1 1 calc R U . . .
C85 C 0.13554(15) 0.45323(19) 0.42032(15) 0.0535(7) Uani 1 1 d . . . . .
H85 H 0.094029 0.456053 0.467030 0.064 Uiso 1 1 calc R U . . .
C86 C 0.16786(13) 0.52261(16) 0.36939(13) 0.0426(5) Uani 1 1 d . . . . .
C87 C 0.3206(2) 0.4367(2) 0.2081(2) 0.0702(9) Uani 1 1 d . . . . .
H87 H 0.341440 0.489142 0.181739 0.084 Uiso 1 1 calc R U . . .
C88 C 0.3919(3) 0.3674(4) 0.2242(3) 0.1152(17) Uani 1 1 d . . . . .
H88A H 0.431598 0.366256 0.173896 0.138 Uiso 1 1 calc R U . . .
H88B H 0.417159 0.375782 0.257732 0.138 Uiso 1 1 calc R U . . .
H88C H 0.373149 0.315107 0.251493 0.138 Uiso 1 1 calc R U . . .
C89 C 0.2849(3) 0.4287(3) 0.1503(2) 0.1039(14) Uani 1 1 d . . . . .
H89A H 0.238619 0.474086 0.140262 0.125 Uiso 1 1 calc R U . . .
H89B H 0.326306 0.430624 0.100232 0.125 Uiso 1 1 calc R U . . .
H89C H 0.266632 0.376262 0.173204 0.125 Uiso 1 1 calc R U . . .
C90 C 0.14189(15) 0.60100(17) 0.38911(15) 0.0509(6) Uani 1 1 d . . . . .
H90 H 0.147591 0.648012 0.337932 0.061 Uiso 1 1 calc R U . . .
C91 C 0.19627(15) 0.60330(17) 0.43439(15) 0.0505(6) Uani 1 1 d . . . . .
H91A H 0.177872 0.654745 0.446228 0.061 Uiso 1 1 calc R U . . .
H91B H 0.193392 0.556606 0.484083 0.061 Uiso 1 1 calc R U . . .
H91C H 0.252434 0.600022 0.401871 0.061 Uiso 1 1 calc R U . . .
C92 C 0.05281(18) 0.6146(3) 0.4372(2) 0.0827(11) Uani 1 1 d . . . . .
H92A H 0.039313 0.666068 0.448229 0.099 Uiso 1 1 calc R U . . .
H92B H 0.017252 0.617702 0.406513 0.099 Uiso 1 1 calc R U . . .
H92C H 0.045179 0.568704 0.487296 0.099 Uiso 1 1 calc R U . . .
C101 C 0.79681(11) 0.35720(12) 0.23000(11) 0.0259(3) Uani 1 1 d . . . . .
C102 C 0.88217(13) 0.25509(14) 0.18120(13) 0.0378(5) Uani 1 1 d . . . . .
C103 C 0.92507(12) 0.31249(13) 0.16044(12) 0.0349(4) Uani 1 1 d . . . . .
C104 C 0.72765(11) 0.39860(12) 0.26880(11) 0.0268(4) Uani 1 1 d . . . . .
H104 H 0.680099 0.376759 0.285758 0.032 Uiso 1 1 calc R U . . .
C105 C 0.90472(16) 0.17572(18) 0.1654(2) 0.0590(7) Uani 1 1 d . . . . .
H10A H 0.896513 0.130329 0.215872 0.071 Uiso 1 1 calc R U . . .
H10B H 0.961851 0.167229 0.135956 0.071 Uiso 1 1 calc R U . . .
H10C H 0.870553 0.177593 0.133957 0.071 Uiso 1 1 calc R U . . .
C106 C 1.01034(13) 0.31771(16) 0.11350(16) 0.0482(6) Uani 1 1 d . . . . .
H10D H 1.010938 0.369110 0.068315 0.058 Uiso 1 1 calc R U . . .
H10E H 1.034514 0.270971 0.094066 0.058 Uiso 1 1 calc R U . . .
H10F H 1.041677 0.316475 0.147203 0.058 Uiso 1 1 calc R U . . .
C111 C 0.73803(12) 0.23952(13) 0.25429(13) 0.0335(4) Uani 1 1 d . . . . .
C112 C 0.72809(14) 0.18119(14) 0.33072(14) 0.0401(5) Uani 1 1 d . . . . .
C113 C 0.66322(17) 0.14104(17) 0.35842(16) 0.0540(6) Uani 1 1 d . . . . .
H113 H 0.654869 0.100706 0.409808 0.065 Uiso 1 1 calc R U . . .
C114 C 0.61116(17) 0.15907(19) 0.31234(19) 0.0597(7) Uani 1 1 d . . . . .
H114 H 0.566993 0.131526 0.332588 0.072 Uiso 1 1 calc R U . . .
C115 C 0.62236(16) 0.21665(18) 0.23713(18) 0.0542(6) Uani 1 1 d . . . . .
H115 H 0.585993 0.228168 0.206067 0.065 Uiso 1 1 calc R U . . .
C116 C 0.68663(14) 0.25815(14) 0.20621(15) 0.0414(5) Uani 1 1 d . . . . .
C117 C 0.78477(17) 0.16326(17) 0.38185(15) 0.0510(6) Uani 1 1 d . . . . .
H117 H 0.830241 0.192939 0.347340 0.061 Uiso 1 1 calc R U . . .
C118 C 0.7447(2) 0.1955(2) 0.4498(2) 0.0813(11) Uani 1 1 d . . . . .
H11A H 0.720910 0.254105 0.429693 0.098 Uiso 1 1 calc R U . . .
H11B H 0.701861 0.165340 0.487009 0.098 Uiso 1 1 calc R U . . .
H11C H 0.785072 0.188292 0.477149 0.098 Uiso 1 1 calc R U . . .
C119 C 0.8221(3) 0.0733(3) 0.4104(3) 0.124(2) Uani 1 1 d . . . . .
H11D H 0.847866 0.053695 0.364936 0.149 Uiso 1 1 calc R U . . .
H11E H 0.863005 0.065217 0.437476 0.149 Uiso 1 1 calc R U . . .
H11F H 0.779794 0.042265 0.447336 0.149 Uiso 1 1 calc R U . . .
C120 C 0.70007(18) 0.32084(17) 0.12332(17) 0.0543(6) Uani 1 1 d . . . . .
H120 H 0.750634 0.340232 0.112804 0.065 Uiso 1 1 calc R U . . .
C121 C 0.6318(3) 0.3953(2) 0.1158(2) 0.0820(11) Uani 1 1 d . . . . .
H12A H 0.642990 0.434043 0.061414 0.098 Uiso 1 1 calc R U . . .
H12B H 0.580714 0.378130 0.127981 0.098 Uiso 1 1 calc R U . . .
H12C H 0.627509 0.421923 0.152950 0.098 Uiso 1 1 calc R U . . .
C122 C 0.7140(3) 0.2827(2) 0.0609(2) 0.0801(10) Uani 1 1 d . . . . .
H12D H 0.758499 0.234642 0.066922 0.096 Uiso 1 1 calc R U . . .
H12E H 0.664448 0.265761 0.067567 0.096 Uiso 1 1 calc R U . . .
H12F H 0.728187 0.323188 0.007856 0.096 Uiso 1 1 calc R U . . .
C131 C 0.89876(11) 0.44941(13) 0.17560(12) 0.0314(4) Uani 1 1 d . . . . .
C132 C 0.94961(12) 0.44297(15) 0.22007(14) 0.0392(5) Uani 1 1 d . . . . .
C133 C 0.97831(16) 0.51307(19) 0.20348(18) 0.0556(7) Uani 1 1 d . . . . .
H133 H 1.014271 0.510408 0.231510 0.067 Uiso 1 1 calc R U . . .
C134 C 0.95528(19) 0.5856(2) 0.14736(18) 0.0634(8) Uani 1 1 d . . . . .
H134 H 0.974535 0.632874 0.137691 0.076 Uiso 1 1 calc R U . . .
C135 C 0.90429(17) 0.59069(16) 0.10458(15) 0.0536(7) Uani 1 1 d . . . . .
H135 H 0.888393 0.641833 0.066518 0.064 Uiso 1 1 calc R U . . .
C136 C 0.87576(13) 0.52244(14) 0.11614(12) 0.0380(5) Uani 1 1 d . . . . .
C137 C 0.96959(14) 0.36463(17) 0.28689(16) 0.0478(6) Uani 1 1 d . . . . .
H137 H 0.960540 0.318325 0.277150 0.057 Uiso 1 1 calc R U . . .
C138 C 0.9124(2) 0.3690(2) 0.36594(18) 0.0808(11) Uani 1 1 d . . . . .
H13A H 0.926119 0.318073 0.408388 0.097 Uiso 1 1 calc R U . . .
H13B H 0.917831 0.415778 0.375896 0.097 Uiso 1 1 calc R U . . .
H13C H 0.856418 0.376081 0.364594 0.097 Uiso 1 1 calc R U . . .
C139 C 1.0579(2) 0.3451(3) 0.2896(3) 0.0955(13) Uani 1 1 d . . . . .
H13D H 1.093669 0.342548 0.238032 0.115 Uiso 1 1 calc R U . . .
H13E H 1.068016 0.388162 0.301668 0.115 Uiso 1 1 calc R U . . .
H13F H 1.068781 0.291980 0.330856 0.115 Uiso 1 1 calc R U . . .
C140 C 0.82199(14) 0.52664(15) 0.06765(13) 0.0459(5) Uani 1 1 d . . . . .
H140 H 0.776901 0.497634 0.105280 0.055 Uiso 1 1 calc R U . . .
C141 C 0.78318(17) 0.61461(18) 0.02446(16) 0.0652(8) Uani 1 1 d . . . . .
H14A H 0.749427 0.612962 -0.005569 0.078 Uiso 1 1 calc R U . . .
H14B H 0.749433 0.641793 0.063384 0.078 Uiso 1 1 calc R U . . .
H14C H 0.825892 0.645279 -0.012036 0.078 Uiso 1 1 calc R U . . .
C142 C 0.86798(18) 0.48191(19) 0.00699(15) 0.0572(7) Uani 1 1 d . . . . .
H14D H 0.831446 0.485916 -0.023090 0.069 Uiso 1 1 calc R U . . .
H14E H 0.914200 0.507371 -0.029497 0.069 Uiso 1 1 calc R U . . .
H14F H 0.887618 0.423929 0.034865 0.069 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C4 In1 P1 113.60(6) . . ?
C4 In1 In3 147.91(5) . 2_666 ?
P1 In1 In3 97.112(11) . 2_666 ?
C54 In2 P1 145.42(5) . . ?
C54 In2 P4 110.21(5) . . ?
P1 In2 P4 100.889(15) . . ?
P4 In3 P3 115.865(15) . 2_666 ?
P4 In3 In1 146.842(12) . 2_666 ?
P3 In3 In1 97.158(11) 2_666 2_666 ?
P2 P1 In2 101.88(2) . . ?
P2 P1 In1 91.243(19) . . ?
In2 P1 In1 89.271(14) . . ?
C104 P2 P1 104.23(7) . . ?
C104 P2 P3 98.69(6) . . ?
P1 P2 P3 113.87(2) . . ?
P4 P3 P2 102.21(2) . . ?
P4 P3 In3 73.145(18) . 2_666 ?
P2 P3 In3 102.26(2) . 2_666 ?
P3 P4 In2 108.19(2) . . ?
P3 P4 In3 107.68(2) . . ?
In2 P4 In3 124.157(19) . . ?
P3 P4 In3 59.321(16) . 2_666 ?
In2 P4 In3 82.269(14) . 2_666 ?
In3 P4 In3 80.913(13) . 2_666 ?
C1 N1 C2 110.71(17) . . ?
C1 N1 C11 123.56(17) . . ?
C2 N1 C11 125.29(17) . . ?
C1 N2 C3 111.33(16) . . ?
C1 N2 C31 124.02(15) . . ?
C3 N2 C31 123.86(16) . . ?
C51 N3 C52 110.81(17) . . ?
C51 N3 C61 123.58(16) . . ?
C52 N3 C61 125.15(17) . . ?
C51 N4 C53 111.00(17) . . ?
C51 N4 C81 123.62(17) . . ?
C53 N4 C81 125.21(17) . . ?
C101 N5 C102 110.98(16) . . ?
C101 N5 C111 123.61(16) . . ?
C102 N5 C111 125.37(16) . . ?
C101 N6 C103 110.18(16) . . ?
C101 N6 C131 127.26(15) . . ?
C103 N6 C131 122.56(15) . . ?
C4 C1 N2 129.99(17) . . ?
C4 C1 N1 126.40(18) . . ?
N2 C1 N1 103.58(16) . . ?
C3 C2 N1 107.16(18) . . ?
C3 C2 C5 130.6(2) . . ?
N1 C2 C5 122.2(2) . . ?
C2 C3 N2 107.19(18) . . ?
C2 C3 C6 130.5(2) . . ?
N2 C3 C6 122.3(2) . . ?
C1 C4 In1 135.06(15) . . ?
C12 C11 C16 123.2(2) . . ?
C12 C11 N1 118.0(2) . . ?
C16 C11 N1 118.7(2) . . ?
C11 C12 C13 116.8(3) . . ?
C11 C12 C17 121.9(2) . . ?
C13 C12 C17 121.3(3) . . ?
C14 C13 C12 120.4(3) . . ?
C15 C14 C13 121.9(3) . . ?
C14 C15 C16 120.6(3) . . ?
C15 C16 C11 117.1(3) . . ?
C15 C16 C20 120.8(3) . . ?
C11 C16 C20 122.1(2) . . ?
C12 C17 C18 111.2(3) . . ?
C12 C17 C19 114.0(3) . . ?
C18 C17 C19 110.3(3) . . ?
C16 C20 C22 113.5(2) . . ?
C16 C20 C21 113.6(3) . . ?
C22 C20 C21 108.8(3) . . ?
C32 C31 C36 123.54(18) . . ?
C32 C31 N2 118.43(18) . . ?
C36 C31 N2 118.03(18) . . ?
C31 C32 C33 116.5(2) . . ?
C31 C32 C37 121.33(18) . . ?
C33 C32 C37 122.2(2) . . ?
C34 C33 C32 121.0(2) . . ?
C33 C34 C35 121.0(2) . . ?
C34 C35 C36 120.3(2) . . ?
C35 C36 C31 117.6(2) . . ?
C35 C36 C40 120.9(2) . . ?
C31 C36 C40 121.47(19) . . ?
C32 C37 C39 111.4(2) . . ?
C32 C37 C38 113.2(2) . . ?
C39 C37 C38 109.9(2) . . ?
C41 C40 C42 111.1(2) . . ?
C41 C40 C36 110.6(2) . . ?
C42 C40 C36 112.4(2) . . ?
C54 C51 N3 130.26(17) . . ?
C54 C51 N4 126.22(19) . . ?
N3 C51 N4 103.51(16) . . ?
C53 C52 N3 107.48(19) . . ?
C53 C52 C55 131.2(2) . . ?
N3 C52 C55 121.3(2) . . ?
C52 C53 N4 107.18(18) . . ?
C52 C53 C56 131.3(2) . . ?
N4 C53 C56 121.4(2) . . ?
C51 C54 In2 135.36(15) . . ?
C62 C61 C66 122.82(19) . . ?
C62 C61 N3 119.05(18) . . ?
C66 C61 N3 118.10(17) . . ?
C63 C62 C61 117.3(2) . . ?
C63 C62 C67 120.3(2) . . ?
C61 C62 C67 122.34(19) . . ?
C64 C63 C62 121.2(2) . . ?
C65 C64 C63 120.5(2) . . ?
C64 C65 C66 120.8(2) . . ?
C65 C66 C61 117.21(19) . . ?
C65 C66 C70 121.5(2) . . ?
C61 C66 C70 121.25(19) . . ?
C69 C67 C62 113.1(2) . . ?
C69 C67 C68 109.8(2) . . ?
C62 C67 C68 110.5(2) . . ?
C66 C70 C72 111.51(18) . . ?
C66 C70 C71 112.3(2) . . ?
C72 C70 C71 110.3(2) . . ?
C82 C81 C86 122.4(2) . . ?
C82 C81 N4 119.1(2) . . ?
C86 C81 N4 118.5(2) . . ?
C81 C82 C83 117.6(3) . . ?
C81 C82 C87 121.7(2) . . ?
C83 C82 C87 120.7(3) . . ?
C84 C83 C82 120.9(3) . . ?
C85 C84 C83 120.6(2) . . ?
C84 C85 C86 121.3(3) . . ?
C85 C86 C81 117.2(2) . . ?
C85 C86 C90 121.4(2) . . ?
C81 C86 C90 121.3(2) . . ?
C88 C87 C82 112.9(3) . . ?
C88 C87 C89 110.2(3) . . ?
C82 C87 C89 111.0(3) . . ?
C86 C90 C91 111.5(2) . . ?
C86 C90 C92 113.0(3) . . ?
C91 C90 C92 109.0(2) . . ?
C104 C101 N5 124.52(17) . . ?
C104 C101 N6 131.65(17) . . ?
N5 C101 N6 103.83(15) . . ?
C103 C102 N5 107.42(17) . . ?
C103 C102 C105 131.2(2) . . ?
N5 C102 C105 121.3(2) . . ?
C102 C103 N6 107.57(17) . . ?
C102 C103 C106 130.89(19) . . ?
N6 C103 C106 121.50(19) . . ?
C101 C104 P2 127.89(14) . . ?
C116 C111 C112 122.9(2) . . ?
C116 C111 N5 118.2(2) . . ?
C112 C111 N5 118.89(19) . . ?
C113 C112 C111 117.1(2) . . ?
C113 C112 C117 121.4(2) . . ?
C111 C112 C117 121.4(2) . . ?
C114 C113 C112 121.0(3) . . ?
C113 C114 C115 120.8(2) . . ?
C114 C115 C116 120.7(2) . . ?
C111 C116 C115 117.5(2) . . ?
C111 C116 C120 121.4(2) . . ?
C115 C116 C120 121.1(2) . . ?
C118 C117 C119 111.1(3) . . ?
C118 C117 C112 112.6(2) . . ?
C119 C117 C112 112.1(2) . . ?
C121 C120 C116 112.2(3) . . ?
C121 C120 C122 110.9(3) . . ?
C116 C120 C122 111.6(2) . . ?
C132 C131 C136 123.0(2) . . ?
C132 C131 N6 117.78(19) . . ?
C136 C131 N6 119.09(18) . . ?
C133 C132 C131 117.4(2) . . ?
C133 C132 C137 120.8(2) . . ?
C131 C132 C137 121.8(2) . . ?
C134 C133 C132 120.9(3) . . ?
C133 C134 C135 120.7(2) . . ?
C134 C135 C136 121.4(3) . . ?
C135 C136 C131 116.6(2) . . ?
C135 C136 C140 121.8(2) . . ?
C131 C136 C140 121.6(2) . . ?
C138 C137 C132 110.5(2) . . ?
C138 C137 C139 110.9(3) . . ?
C132 C137 C139 112.7(3) . . ?
C136 C140 C141 113.6(2) . . ?
C136 C140 C142 111.8(2) . . ?
C141 C140 C142 109.0(2) . . ?
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 C4 2.1065(19) . ?
In1 P1 2.5623(5) . ?
In1 In3 2.73726(16) 2_666 ?
In2 C54 2.1008(18) . ?
In2 P1 2.4936(4) . ?
In2 P4 2.5274(5) . ?
In3 P4 2.5389(4) . ?
In3 P3 2.5702(5) 2_666 ?
P1 P2 2.2346(6) . ?
P2 C104 1.7863(18) . ?
P2 P3 2.2374(6) . ?
P3 P4 2.2045(6) . ?
N1 C1 1.402(2) . ?
N1 C2 1.407(3) . ?
N1 C11 1.438(3) . ?
N2 C1 1.380(2) . ?
N2 C3 1.409(2) . ?
N2 C31 1.438(2) . ?
N3 C51 1.387(3) . ?
N3 C52 1.413(2) . ?
N3 C61 1.428(2) . ?
N4 C51 1.396(2) . ?
N4 C53 1.407(3) . ?
N4 C81 1.430(3) . ?
N5 C101 1.387(2) . ?
N5 C102 1.406(2) . ?
N5 C111 1.426(2) . ?
N6 C101 1.390(2) . ?
N6 C103 1.418(2) . ?
N6 C131 1.432(3) . ?
C1 C4 1.358(3) . ?
C2 C3 1.354(3) . ?
C2 C5 1.478(3) . ?
C3 C6 1.478(3) . ?
C11 C12 1.394(4) . ?
C11 C16 1.411(4) . ?
C12 C13 1.415(4) . ?
C12 C17 1.506(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.366(5) . ?
C15 C16 1.400(4) . ?
C16 C20 1.505(4) . ?
C17 C18 1.524(5) . ?
C17 C19 1.532(4) . ?
C20 C22 1.530(4) . ?
C20 C21 1.543(4) . ?
C31 C32 1.393(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.407(3) . ?
C32 C37 1.517(3) . ?
C33 C34 1.375(3) . ?
C34 C35 1.382(4) . ?
C35 C36 1.394(3) . ?
C36 C40 1.521(3) . ?
C37 C39 1.521(4) . ?
C37 C38 1.532(3) . ?
C40 C41 1.511(4) . ?
C40 C42 1.521(3) . ?
C51 C54 1.361(3) . ?
C52 C53 1.345(3) . ?
C52 C55 1.483(3) . ?
C53 C56 1.487(3) . ?
C61 C62 1.401(3) . ?
C61 C66 1.404(3) . ?
C62 C63 1.384(3) . ?
C62 C67 1.523(3) . ?
C63 C64 1.383(4) . ?
C64 C65 1.380(3) . ?
C65 C66 1.394(3) . ?
C66 C70 1.517(3) . ?
C67 C69 1.518(3) . ?
C67 C68 1.529(4) . ?
C70 C72 1.520(3) . ?
C70 C71 1.520(3) . ?
C81 C82 1.393(4) . ?
C81 C86 1.404(3) . ?
C82 C83 1.394(4) . ?
C82 C87 1.516(4) . ?
C83 C84 1.374(4) . ?
C84 C85 1.370(4) . ?
C85 C86 1.391(3) . ?
C86 C90 1.512(4) . ?
C87 C88 1.506(6) . ?
C87 C89 1.525(5) . ?
C90 C91 1.528(4) . ?
C90 C92 1.540(4) . ?
C101 C104 1.373(2) . ?
C102 C103 1.336(3) . ?
C102 C105 1.496(3) . ?
C103 C106 1.489(3) . ?
C111 C116 1.395(3) . ?
C111 C112 1.400(3) . ?
C112 C113 1.396(3) . ?
C112 C117 1.521(3) . ?
C113 C114 1.377(4) . ?
C114 C115 1.380(4) . ?
C115 C116 1.396(3) . ?
C116 C120 1.516(4) . ?
C117 C118 1.499(4) . ?
C117 C119 1.506(4) . ?
C120 C121 1.510(4) . ?
C120 C122 1.521(4) . ?
C131 C132 1.397(3) . ?
C131 C136 1.407(3) . ?
C132 C133 1.397(3) . ?
C132 C137 1.518(4) . ?
C133 C134 1.369(5) . ?
C134 C135 1.383(4) . ?
C135 C136 1.392(3) . ?
C136 C140 1.518(3) . ?
C137 C138 1.517(4) . ?
C137 C139 1.526(4) . ?
C140 C141 1.534(3) . ?
C140 C142 1.537(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C54 In2 P1 P2 -146.52(11) . . . . ?
P4 In2 P1 P2 7.49(2) . . . . ?
C54 In2 P1 In1 122.36(11) . . . . ?
P4 In2 P1 In1 -83.631(15) . . . . ?
C4 In1 P1 P2 115.82(6) . . . . ?
In3 In1 P1 P2 -54.685(17) 2_666 . . . ?
C4 In1 P1 In2 -142.31(6) . . . . ?
In3 In1 P1 In2 47.186(12) 2_666 . . . ?
In2 P1 P2 C104 77.75(6) . . . . ?
In1 P1 P2 C104 167.26(6) . . . . ?
In2 P1 P2 P3 -28.67(3) . . . . ?
In1 P1 P2 P3 60.84(3) . . . . ?
C104 P2 P3 P4 -70.90(6) . . . . ?
P1 P2 P3 P4 38.95(3) . . . . ?
C104 P2 P3 In3 -146.03(6) . . . 2_666 ?
P1 P2 P3 In3 -36.18(3) . . . 2_666 ?
P2 P3 P4 In2 -30.37(3) . . . . ?
In3 P3 P4 In2 68.922(17) 2_666 . . . ?
P2 P3 P4 In3 -166.84(2) . . . . ?
In3 P3 P4 In3 -67.552(17) 2_666 . . . ?
P2 P3 P4 In3 -99.29(2) . . . 2_666 ?
C54 In2 P4 P3 179.15(6) . . . . ?
P1 In2 P4 P3 14.52(2) . . . . ?
C54 In2 P4 In3 -53.32(7) . . . . ?
P1 In2 P4 In3 142.05(2) . . . . ?
C54 In2 P4 In3 -126.77(6) . . . 2_666 ?
P1 In2 P4 In3 68.598(14) . . . 2_666 ?
P3 In3 P4 P3 100.58(2) 2_666 . . . ?
In1 In3 P4 P3 -85.01(3) 2_666 . . . ?
P3 In3 P4 In2 -27.17(3) 2_666 . . . ?
In1 In3 P4 In2 147.239(14) 2_666 . . . ?
P3 In3 P4 In3 46.975(16) 2_666 . . 2_666 ?
In1 In3 P4 In3 -138.614(16) 2_666 . . 2_666 ?
C3 N2 C1 C4 178.3(2) . . . . ?
C31 N2 C1 C4 -11.6(3) . . . . ?
C3 N2 C1 N1 0.3(2) . . . . ?
C31 N2 C1 N1 170.37(18) . . . . ?
C2 N1 C1 C4 -177.3(2) . . . . ?
C11 N1 C1 C4 9.9(4) . . . . ?
C2 N1 C1 N2 0.8(2) . . . . ?
C11 N1 C1 N2 -172.0(2) . . . . ?
C1 N1 C2 C3 -1.5(3) . . . . ?
C11 N1 C2 C3 171.1(2) . . . . ?
C1 N1 C2 C5 178.7(2) . . . . ?
C11 N1 C2 C5 -8.7(4) . . . . ?
N1 C2 C3 N2 1.6(3) . . . . ?
C5 C2 C3 N2 -178.7(3) . . . . ?
N1 C2 C3 C6 -177.2(2) . . . . ?
C5 C2 C3 C6 2.5(5) . . . . ?
C1 N2 C3 C2 -1.2(2) . . . . ?
C31 N2 C3 C2 -171.35(19) . . . . ?
C1 N2 C3 C6 177.8(2) . . . . ?
C31 N2 C3 C6 7.6(3) . . . . ?
N2 C1 C4 In1 8.2(4) . . . . ?
N1 C1 C4 In1 -174.28(17) . . . . ?
P1 In1 C4 C1 -154.0(2) . . . . ?
In3 In1 C4 C1 8.1(3) 2_666 . . . ?
C1 N1 C11 C12 -104.1(3) . . . . ?
C2 N1 C11 C12 84.2(3) . . . . ?
C1 N1 C11 C16 75.7(3) . . . . ?
C2 N1 C11 C16 -96.0(3) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
N1 C11 C12 C13 -179.9(2) . . . . ?
C16 C11 C12 C17 -177.7(2) . . . . ?
N1 C11 C12 C17 2.1(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C17 C12 C13 C14 178.0(3) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C14 C15 C16 C20 -178.9(3) . . . . ?
C12 C11 C16 C15 -0.5(4) . . . . ?
N1 C11 C16 C15 179.7(2) . . . . ?
C12 C11 C16 C20 178.8(2) . . . . ?
N1 C11 C16 C20 -1.0(3) . . . . ?
C11 C12 C17 C18 98.6(3) . . . . ?
C13 C12 C17 C18 -79.3(4) . . . . ?
C11 C12 C17 C19 -136.0(3) . . . . ?
C13 C12 C17 C19 46.1(4) . . . . ?
C15 C16 C20 C22 -107.7(3) . . . . ?
C11 C16 C20 C22 73.1(3) . . . . ?
C15 C16 C20 C21 17.3(4) . . . . ?
C11 C16 C20 C21 -161.9(2) . . . . ?
C1 N2 C31 C32 89.1(2) . . . . ?
C3 N2 C31 C32 -102.0(2) . . . . ?
C1 N2 C31 C36 -91.3(2) . . . . ?
C3 N2 C31 C36 77.6(2) . . . . ?
C36 C31 C32 C33 -2.9(3) . . . . ?
N2 C31 C32 C33 176.69(17) . . . . ?
C36 C31 C32 C37 175.41(19) . . . . ?
N2 C31 C32 C37 -5.0(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C37 C32 C33 C34 -177.9(2) . . . . ?
C32 C33 C34 C35 1.9(3) . . . . ?
C33 C34 C35 C36 -1.7(3) . . . . ?
C34 C35 C36 C31 -0.7(3) . . . . ?
C34 C35 C36 C40 176.8(2) . . . . ?
C32 C31 C36 C35 3.1(3) . . . . ?
N2 C31 C36 C35 -176.53(17) . . . . ?
C32 C31 C36 C40 -174.37(19) . . . . ?
N2 C31 C36 C40 6.0(3) . . . . ?
C31 C32 C37 C39 81.3(3) . . . . ?
C33 C32 C37 C39 -100.4(3) . . . . ?
C31 C32 C37 C38 -154.3(2) . . . . ?
C33 C32 C37 C38 24.0(3) . . . . ?
C35 C36 C40 C41 -66.8(3) . . . . ?
C31 C36 C40 C41 110.6(3) . . . . ?
C35 C36 C40 C42 58.1(3) . . . . ?
C31 C36 C40 C42 -124.5(2) . . . . ?
C52 N3 C51 C54 -177.8(2) . . . . ?
C61 N3 C51 C54 -5.2(3) . . . . ?
C52 N3 C51 N4 1.5(2) . . . . ?
C61 N3 C51 N4 174.08(18) . . . . ?
C53 N4 C51 C54 178.3(2) . . . . ?
C81 N4 C51 C54 2.8(4) . . . . ?
C53 N4 C51 N3 -1.1(2) . . . . ?
C81 N4 C51 N3 -176.5(2) . . . . ?
C51 N3 C52 C53 -1.5(3) . . . . ?
C61 N3 C52 C53 -173.9(2) . . . . ?
C51 N3 C52 C55 177.3(2) . . . . ?
C61 N3 C52 C55 4.9(3) . . . . ?
N3 C52 C53 N4 0.8(3) . . . . ?
C55 C52 C53 N4 -177.9(3) . . . . ?
N3 C52 C53 C56 -176.7(3) . . . . ?
C55 C52 C53 C56 4.7(5) . . . . ?
C51 N4 C53 C52 0.2(3) . . . . ?
C81 N4 C53 C52 175.6(2) . . . . ?
C51 N4 C53 C56 177.9(2) . . . . ?
C81 N4 C53 C56 -6.7(4) . . . . ?
N3 C51 C54 In2 -4.6(4) . . . . ?
N4 C51 C54 In2 176.18(17) . . . . ?
P1 In2 C54 C51 -38.5(3) . . . . ?
P4 In2 C54 C51 168.8(2) . . . . ?
C51 N3 C61 C62 -79.5(3) . . . . ?
C52 N3 C61 C62 92.0(2) . . . . ?
C51 N3 C61 C66 102.4(2) . . . . ?
C52 N3 C61 C66 -86.2(3) . . . . ?
C66 C61 C62 C63 -1.5(3) . . . . ?
N3 C61 C62 C63 -179.52(18) . . . . ?
C66 C61 C62 C67 176.80(19) . . . . ?
N3 C61 C62 C67 -1.3(3) . . . . ?
C61 C62 C63 C64 1.5(3) . . . . ?
C67 C62 C63 C64 -176.8(2) . . . . ?
C62 C63 C64 C65 -0.9(3) . . . . ?
C63 C64 C65 C66 0.2(3) . . . . ?
C64 C65 C66 C61 -0.1(3) . . . . ?
C64 C65 C66 C70 178.7(2) . . . . ?
C62 C61 C66 C65 0.8(3) . . . . ?
N3 C61 C66 C65 178.87(17) . . . . ?
C62 C61 C66 C70 -178.08(19) . . . . ?
N3 C61 C66 C70 0.0(3) . . . . ?
C63 C62 C67 C69 -59.8(3) . . . . ?
C61 C62 C67 C69 122.0(2) . . . . ?
C63 C62 C67 C68 63.8(3) . . . . ?
C61 C62 C67 C68 -114.5(3) . . . . ?
C65 C66 C70 C72 90.8(3) . . . . ?
C61 C66 C70 C72 -90.3(3) . . . . ?
C65 C66 C70 C71 -33.6(3) . . . . ?
C61 C66 C70 C71 145.2(3) . . . . ?
C51 N4 C81 C82 -82.4(3) . . . . ?
C53 N4 C81 C82 102.8(3) . . . . ?
C51 N4 C81 C86 98.1(3) . . . . ?
C53 N4 C81 C86 -76.7(3) . . . . ?
C86 C81 C82 C83 0.5(3) . . . . ?
N4 C81 C82 C83 -179.0(2) . . . . ?
C86 C81 C82 C87 179.9(2) . . . . ?
N4 C81 C82 C87 0.4(3) . . . . ?
C81 C82 C83 C84 0.7(4) . . . . ?
C87 C82 C83 C84 -178.7(3) . . . . ?
C82 C83 C84 C85 -0.9(4) . . . . ?
C83 C84 C85 C86 -0.3(4) . . . . ?
C84 C85 C86 C81 1.4(3) . . . . ?
C84 C85 C86 C90 -176.4(2) . . . . ?
C82 C81 C86 C85 -1.5(3) . . . . ?
N4 C81 C86 C85 177.94(19) . . . . ?
C82 C81 C86 C90 176.2(2) . . . . ?
N4 C81 C86 C90 -4.3(3) . . . . ?
C81 C82 C87 C88 126.2(3) . . . . ?
C83 C82 C87 C88 -54.4(4) . . . . ?
C81 C82 C87 C89 -109.4(3) . . . . ?
C83 C82 C87 C89 70.0(4) . . . . ?
C85 C86 C90 C91 91.1(3) . . . . ?
C81 C86 C90 C91 -86.6(3) . . . . ?
C85 C86 C90 C92 -32.2(3) . . . . ?
C81 C86 C90 C92 150.1(2) . . . . ?
C102 N5 C101 C104 -179.42(19) . . . . ?
C111 N5 C101 C104 2.8(3) . . . . ?
C102 N5 C101 N6 1.0(2) . . . . ?
C111 N5 C101 N6 -176.80(19) . . . . ?
C103 N6 C101 C104 178.9(2) . . . . ?
C131 N6 C101 C104 -0.8(3) . . . . ?
C103 N6 C101 N5 -1.6(2) . . . . ?
C131 N6 C101 N5 178.74(18) . . . . ?
C101 N5 C102 C103 0.0(3) . . . . ?
C111 N5 C102 C103 177.8(2) . . . . ?
C101 N5 C102 C105 -179.2(2) . . . . ?
C111 N5 C102 C105 -1.4(4) . . . . ?
N5 C102 C103 N6 -1.0(3) . . . . ?
C105 C102 C103 N6 178.1(3) . . . . ?
N5 C102 C103 C106 -178.4(2) . . . . ?
C105 C102 C103 C106 0.7(5) . . . . ?
C101 N6 C103 C102 1.7(2) . . . . ?
C131 N6 C103 C102 -178.66(19) . . . . ?
C101 N6 C103 C106 179.4(2) . . . . ?
C131 N6 C103 C106 -1.0(3) . . . . ?
N5 C101 C104 P2 171.16(15) . . . . ?
N6 C101 C104 P2 -9.4(3) . . . . ?
P1 P2 C104 C101 113.15(18) . . . . ?
P3 P2 C104 C101 -129.39(18) . . . . ?
C101 N5 C111 C116 86.9(2) . . . . ?
C102 N5 C111 C116 -90.6(3) . . . . ?
C101 N5 C111 C112 -93.3(2) . . . . ?
C102 N5 C111 C112 89.2(3) . . . . ?
C116 C111 C112 C113 -0.1(3) . . . . ?
N5 C111 C112 C113 -179.88(19) . . . . ?
C116 C111 C112 C117 -179.2(2) . . . . ?
N5 C111 C112 C117 1.0(3) . . . . ?
C111 C112 C113 C114 -0.6(4) . . . . ?
C117 C112 C113 C114 178.5(2) . . . . ?
C112 C113 C114 C115 0.8(4) . . . . ?
C113 C114 C115 C116 -0.3(4) . . . . ?
C112 C111 C116 C115 0.6(3) . . . . ?
N5 C111 C116 C115 -179.6(2) . . . . ?
C112 C111 C116 C120 -179.1(2) . . . . ?
N5 C111 C116 C120 0.6(3) . . . . ?
C114 C115 C116 C111 -0.4(4) . . . . ?
C114 C115 C116 C120 179.3(3) . . . . ?
C113 C112 C117 C118 -70.5(3) . . . . ?
C111 C112 C117 C118 108.5(3) . . . . ?
C113 C112 C117 C119 55.5(4) . . . . ?
C111 C112 C117 C119 -125.4(3) . . . . ?
C111 C116 C120 C121 -114.9(3) . . . . ?
C115 C116 C120 C121 65.4(3) . . . . ?
C111 C116 C120 C122 119.9(3) . . . . ?
C115 C116 C120 C122 -59.8(4) . . . . ?
C101 N6 C131 C132 104.9(2) . . . . ?
C103 N6 C131 C132 -74.7(2) . . . . ?
C101 N6 C131 C136 -78.4(2) . . . . ?
C103 N6 C131 C136 102.0(2) . . . . ?
C136 C131 C132 C133 -0.2(3) . . . . ?
N6 C131 C132 C133 176.39(18) . . . . ?
C136 C131 C132 C137 176.58(19) . . . . ?
N6 C131 C132 C137 -6.9(3) . . . . ?
C131 C132 C133 C134 1.8(3) . . . . ?
C137 C132 C133 C134 -174.9(2) . . . . ?
C132 C133 C134 C135 -1.3(4) . . . . ?
C133 C134 C135 C136 -1.0(4) . . . . ?
C134 C135 C136 C131 2.5(3) . . . . ?
C134 C135 C136 C140 -178.0(2) . . . . ?
C132 C131 C136 C135 -2.0(3) . . . . ?
N6 C131 C136 C135 -178.49(18) . . . . ?
C132 C131 C136 C140 178.53(18) . . . . ?
N6 C131 C136 C140 2.0(3) . . . . ?
C133 C132 C137 C138 82.0(3) . . . . ?
C131 C132 C137 C138 -94.6(3) . . . . ?
C133 C132 C137 C139 -42.6(3) . . . . ?
C131 C132 C137 C139 140.8(3) . . . . ?
C135 C136 C140 C141 -16.7(3) . . . . ?
C131 C136 C140 C141 162.75(19) . . . . ?
C135 C136 C140 C142 107.2(3) . . . . ?
C131 C136 C140 C142 -73.3(3) . . . . ?
