#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014016.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_7014016
loop_
_publ_author_name
'Avent, Anthony G.'
'Cloke, F Geoffrey N'
'Elvidge, Benjamin R.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Yttrium complexes incorporating the chelating diamides
 [ArN(CH2)xNAr]2- (Ar = C6H3-2,6-iPr2, x= 2, 3) and their unusual
 reaction with phenylsilane.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1083
_journal_page_last               1096
_journal_paper_doi               10.1039/b400149d
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C87 H141 N6 O1 Y3'
_chemical_formula_sum            'C87 H141 N6 O Y3'
_chemical_formula_weight         1553.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-04-10T17:36:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.140(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.4497(7)
_cell_length_b                   14.2389(3)
_cell_length_c                   25.1449(5)
_cell_measurement_reflns_used    41601
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.108
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     8795.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.25549E-1
_diffrn_orient_matrix_UB_12      -0.549283E-1
_diffrn_orient_matrix_UB_13      0.89928E-2
_diffrn_orient_matrix_UB_21      0.132827E-1
_diffrn_orient_matrix_UB_22      0.12859E-1
_diffrn_orient_matrix_UB_23      -0.330651E-1
_diffrn_orient_matrix_UB_31      0.294654E-1
_diffrn_orient_matrix_UB_32      0.418306E-1
_diffrn_orient_matrix_UB_33      0.219729E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1862
_diffrn_reflns_av_unetI/netI     0.1717
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41296
_diffrn_reflns_theta_full        24.13
_diffrn_reflns_theta_max         24.13
_diffrn_reflns_theta_min         3.74
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.007
_exptl_absorpt_correction_T_max  0.9663
_exptl_absorpt_correction_T_min  0.8511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         13369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.173
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+39.4813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                7396
_reflns_number_total             13369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400149d.txt
_cod_data_source_block
'[Y3{ArNH(CH2)2NAr}2{ArN(CH2)2NAr}(mu-H)3(mu3-H)2(THF)]_[14]'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C87 H141 N6 O1 Y3'
_cod_database_code               7014016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Y1 Y 0.25021(3) 0.54907(6) 0.32399(3) 0.0282(2) Uani 1 1 d . . .
H1X H 0.183(2) 0.534(4) 0.362(2) 0.011(16) Uiso 1 1 d . . .
H2X H 0.239(2) 0.304(4) 0.413(2) 0.001(15) Uiso 1 1 d . . .
H3X H 0.311(3) 0.442(5) 0.329(3) 0.03(2) Uiso 1 1 d . . .
H4X H 0.218(3) 0.401(5) 0.332(3) 0.05(2) Uiso 1 1 d . . .
H5X H 0.270(4) 0.450(7) 0.390(4) 0.10(4) Uiso 1 1 d . . .
Y2 Y 0.30456(3) 0.33384(6) 0.37667(3) 0.0264(2) Uani 1 1 d . . .
Y3 Y 0.18145(3) 0.40849(6) 0.39677(3) 0.0295(2) Uani 1 1 d . . .
O O 0.2742(2) 0.2015(4) 0.3194(2) 0.0363(15) Uani 1 1 d . . .
N1 N 0.2202(3) 0.6162(5) 0.2437(3) 0.0327(17) Uani 1 1 d . . .
N2 N 0.2964(3) 0.6802(5) 0.3413(3) 0.0341(18) Uani 1 1 d . . .
N3 N 0.3943(3) 0.2648(5) 0.3632(3) 0.0336(18) Uani 1 1 d . . .
H3N H 0.396(3) 0.219(5) 0.388(3) 0.03(2) Uiso 1 1 d . . .
N4 N 0.3705(3) 0.3287(5) 0.4543(2) 0.0269(16) Uani 1 1 d . . .
N5 N 0.1043(3) 0.3370(5) 0.3589(3) 0.0351(17) Uani 1 1 d . . .
N6 N 0.1051(3) 0.4959(6) 0.4295(3) 0.038(2) Uani 1 1 d . . .
H6N H 0.094(4) 0.541(6) 0.405(4) 0.05(3) Uiso 1 1 d . . .
C1 C 0.2580(5) 0.6928(8) 0.2414(4) 0.075(4) Uani 1 1 d . . .
H1B H 0.2836 0.6695 0.2207 0.09 Uiso 1 1 calc R . .
H1A H 0.2366 0.744 0.2193 0.09 Uiso 1 1 calc R . .
C2 C 0.2887(6) 0.7319(10) 0.2896(4) 0.122(7) Uani 1 1 d . . .
H2B H 0.2722 0.7932 0.2942 0.147 Uiso 1 1 calc R . .
H2A H 0.3253 0.7451 0.2844 0.147 Uiso 1 1 calc R . .
C3 C 0.1734(4) 0.6153(6) 0.1976(3) 0.035(2) Uani 1 1 d . . .
C4 C 0.1239(4) 0.6509(7) 0.2034(4) 0.042(2) Uani 1 1 d . . .
C5 C 0.0777(4) 0.6440(7) 0.1578(4) 0.056(3) Uani 1 1 d . . .
H5 H 0.0436 0.6661 0.1614 0.068 Uiso 1 1 calc R . .
C6 C 0.0808(4) 0.6063(8) 0.1083(4) 0.057(3) Uani 1 1 d . . .
H6 H 0.0494 0.6024 0.0781 0.068 Uiso 1 1 calc R . .
C7 C 0.1302(4) 0.5744(7) 0.1035(4) 0.048(3) Uani 1 1 d . . .
H7 H 0.1323 0.5498 0.069 0.058 Uiso 1 1 calc R . .
C8 C 0.1776(4) 0.5764(6) 0.1469(4) 0.042(2) Uani 1 1 d . . .
C9 C 0.1187(4) 0.6968(7) 0.2555(4) 0.044(3) Uani 1 1 d . . .
H9 H 0.1538 0.6867 0.2841 0.053 Uiso 1 1 calc R . .
C10 C 0.0737(4) 0.6563(8) 0.2781(4) 0.069(3) Uani 1 1 d . . .
H10C H 0.0386 0.6639 0.2507 0.103 Uiso 1 1 calc R . .
H10B H 0.0728 0.6895 0.312 0.103 Uiso 1 1 calc R . .
H10A H 0.0806 0.5894 0.2861 0.103 Uiso 1 1 calc R . .
C11 C 0.1111(5) 0.8043(7) 0.2469(4) 0.069(3) Uani 1 1 d . . .
H11C H 0.1427 0.8305 0.2367 0.103 Uiso 1 1 calc R . .
H11B H 0.1078 0.8336 0.2811 0.103 Uiso 1 1 calc R . .
H11A H 0.0781 0.8166 0.2175 0.103 Uiso 1 1 calc R . .
C12 C 0.2300(4) 0.5355(8) 0.1386(3) 0.048(3) Uani 1 1 d . . .
H12 H 0.2592 0.5453 0.1735 0.057 Uiso 1 1 calc R . .
C13 C 0.2470(5) 0.5864(8) 0.0929(4) 0.073(3) Uani 1 1 d . . .
H13C H 0.2185 0.5795 0.0583 0.109 Uiso 1 1 calc R . .
H13B H 0.281 0.5595 0.0886 0.109 Uiso 1 1 calc R . .
H13A H 0.2524 0.6532 0.1022 0.109 Uiso 1 1 calc R . .
C14 C 0.2248(5) 0.4311(8) 0.1277(5) 0.072(3) Uani 1 1 d . . .
H14C H 0.216 0.3995 0.1589 0.107 Uiso 1 1 calc R . .
H14B H 0.2593 0.4067 0.123 0.107 Uiso 1 1 calc R . .
H14A H 0.1958 0.4195 0.0941 0.107 Uiso 1 1 calc R . .
C15 C 0.3268(4) 0.7309(6) 0.3881(3) 0.036(2) Uani 1 1 d . . .
C16 C 0.2998(5) 0.7787(6) 0.4226(4) 0.048(3) Uani 1 1 d . . .
C17 C 0.3307(5) 0.8260(7) 0.4689(4) 0.064(3) Uani 1 1 d . . .
H17 H 0.3128 0.8595 0.4917 0.076 Uiso 1 1 calc R . .
C18 C 0.3864(5) 0.8251(7) 0.4820(5) 0.067(3) Uani 1 1 d . . .
H18 H 0.4064 0.8558 0.5145 0.081 Uiso 1 1 calc R . .
C19 C 0.4141(5) 0.7799(7) 0.4485(4) 0.057(3) Uani 1 1 d . . .
H19 H 0.4527 0.7803 0.4575 0.068 Uiso 1 1 calc R . .
C20 C 0.3833(4) 0.7327(6) 0.4003(4) 0.039(2) Uani 1 1 d . . .
C21 C 0.2378(5) 0.7771(8) 0.4103(4) 0.063(3) Uani 1 1 d . . .
H21 H 0.2243 0.7404 0.3754 0.075 Uiso 1 1 calc R . .
C22 C 0.2131(6) 0.8714(10) 0.3998(8) 0.158(8) Uani 1 1 d . . .
H22C H 0.2266 0.9109 0.4324 0.237 Uiso 1 1 calc R . .
H22B H 0.1734 0.866 0.3918 0.237 Uiso 1 1 calc R . .
H22A H 0.2229 0.8998 0.3682 0.237 Uiso 1 1 calc R . .
C23 C 0.2185(6) 0.7252(13) 0.4547(7) 0.138(7) Uani 1 1 d . . .
H23C H 0.2293 0.7605 0.4893 0.207 Uiso 1 1 calc R . .
H23B H 0.235 0.6626 0.46 0.207 Uiso 1 1 calc R . .
H23A H 0.1788 0.7193 0.4433 0.207 Uiso 1 1 calc R . .
C24 C 0.4145(4) 0.6795(7) 0.3660(4) 0.054(3) Uani 1 1 d . . .
H24 H 0.3887 0.6679 0.3291 0.065 Uiso 1 1 calc R . .
C25 C 0.4622(7) 0.7326(11) 0.3565(9) 0.165(9) Uani 1 1 d . . .
H25C H 0.4893 0.7419 0.3917 0.248 Uiso 1 1 calc R . .
H25B H 0.4499 0.7938 0.34 0.248 Uiso 1 1 calc R . .
H25A H 0.4784 0.6967 0.3316 0.248 Uiso 1 1 calc R . .
C26 C 0.4327(7) 0.5878(8) 0.3901(5) 0.119(6) Uani 1 1 d . . .
H26C H 0.4504 0.5535 0.3658 0.179 Uiso 1 1 calc R . .
H26B H 0.4012 0.5518 0.3945 0.179 Uiso 1 1 calc R . .
H26A H 0.4585 0.5965 0.4262 0.179 Uiso 1 1 calc R . .
C27 C 0.4369(3) 0.3226(6) 0.4009(3) 0.037(2) Uani 1 1 d . . .
H27B H 0.4343 0.3886 0.3882 0.045 Uiso 1 1 calc R . .
H27A H 0.4735 0.2985 0.4015 0.045 Uiso 1 1 calc R . .
C28 C 0.4279(3) 0.3170(7) 0.4573(3) 0.039(2) Uani 1 1 d . . .
H28B H 0.4406 0.2553 0.474 0.046 Uiso 1 1 calc R . .
H28A H 0.4493 0.3666 0.481 0.046 Uiso 1 1 calc R . .
C29 C 0.4102(3) 0.2209(6) 0.3178(3) 0.031(2) Uani 1 1 d . . .
C30 C 0.4187(3) 0.2744(6) 0.2745(3) 0.031(2) Uani 1 1 d . . .
C31 C 0.4345(3) 0.2263(7) 0.2331(3) 0.039(2) Uani 1 1 d . . .
H31 H 0.4408 0.2611 0.2032 0.046 Uiso 1 1 calc R . .
C32 C 0.4412(4) 0.1311(8) 0.2336(4) 0.051(3) Uani 1 1 d . . .
H32 H 0.4525 0.1008 0.2048 0.061 Uiso 1 1 calc R . .
C33 C 0.4316(4) 0.0801(7) 0.2760(4) 0.053(3) Uani 1 1 d . . .
H33 H 0.4358 0.0138 0.276 0.063 Uiso 1 1 calc R . .
C34 C 0.4159(4) 0.1223(7) 0.3191(4) 0.044(2) Uani 1 1 d . . .
C35 C 0.4096(4) 0.3796(6) 0.2700(3) 0.040(2) Uani 1 1 d . . .
H35 H 0.3957 0.3994 0.302 0.048 Uiso 1 1 calc R . .
C36 C 0.4635(4) 0.4323(7) 0.2747(4) 0.060(3) Uani 1 1 d . . .
H36C H 0.4776 0.4164 0.2431 0.091 Uiso 1 1 calc R . .
H36B H 0.4901 0.4139 0.3089 0.091 Uiso 1 1 calc R . .
H36A H 0.4571 0.5001 0.2751 0.091 Uiso 1 1 calc R . .
C37 C 0.3675(4) 0.4084(7) 0.2178(4) 0.053(3) Uani 1 1 d . . .
H37C H 0.3796 0.3891 0.1856 0.079 Uiso 1 1 calc R . .
H37B H 0.3629 0.4768 0.2174 0.079 Uiso 1 1 calc R . .
H37A H 0.3326 0.3781 0.2168 0.079 Uiso 1 1 calc R . .
C38 C 0.4070(5) 0.0611(7) 0.3656(5) 0.071(4) Uani 1 1 d . . .
H38 H 0.3834 0.0985 0.384 0.085 Uiso 1 1 calc R . .
C39 C 0.3770(6) -0.0290(10) 0.3472(6) 0.127(6) Uani 1 1 d . . .
H39C H 0.3996 -0.0703 0.3312 0.19 Uiso 1 1 calc R . .
H39B H 0.3429 -0.0154 0.3196 0.19 Uiso 1 1 calc R . .
H39A H 0.369 -0.0601 0.379 0.19 Uiso 1 1 calc R . .
C40 C 0.4583(6) 0.0422(10) 0.4086(5) 0.107(5) Uani 1 1 d . . .
H40C H 0.4499 0.0101 0.4398 0.16 Uiso 1 1 calc R . .
H40B H 0.4768 0.1016 0.421 0.16 Uiso 1 1 calc R . .
H40A H 0.482 0.0022 0.3932 0.16 Uiso 1 1 calc R . .
C41 C 0.3615(3) 0.3302(6) 0.5083(3) 0.034(2) Uani 1 1 d . . .
C42 C 0.3486(4) 0.2467(6) 0.5317(3) 0.038(2) Uani 1 1 d . . .
C43 C 0.3375(4) 0.2491(7) 0.5838(4) 0.048(3) Uani 1 1 d . . .
H43 H 0.3269 0.1932 0.5988 0.058 Uiso 1 1 calc R . .
C44 C 0.3417(4) 0.3319(8) 0.6129(4) 0.050(3) Uani 1 1 d . . .
H44 H 0.3342 0.3331 0.6479 0.06 Uiso 1 1 calc R . .
C45 C 0.3569(4) 0.4124(7) 0.5912(4) 0.046(3) Uani 1 1 d . . .
H45 H 0.3603 0.4689 0.6119 0.055 Uiso 1 1 calc R . .
C47 C 0.3481(4) 0.1525(7) 0.5041(4) 0.055(3) Uani 1 1 d . . .
H47 H 0.3572 0.1635 0.4683 0.066 Uiso 1 1 calc R . .
C48 C 0.2915(5) 0.1048(7) 0.4910(4) 0.076(4) Uani 1 1 d . . .
H48C H 0.2811 0.0936 0.5254 0.115 Uiso 1 1 calc R . .
H48B H 0.293 0.0448 0.4724 0.115 Uiso 1 1 calc R . .
H48A H 0.2645 0.1457 0.467 0.115 Uiso 1 1 calc R . .
C49 C 0.3916(5) 0.0859(8) 0.5384(5) 0.084(4) Uani 1 1 d . . .
H49C H 0.4277 0.1146 0.544 0.126 Uiso 1 1 calc R . .
H49B H 0.3907 0.0262 0.5188 0.126 Uiso 1 1 calc R . .
H49A H 0.3843 0.0746 0.5742 0.126 Uiso 1 1 calc R . .
C50 C 0.3825(4) 0.5052(6) 0.5167(4) 0.043(2) Uani 1 1 d . . .
H50 H 0.3874 0.492 0.4792 0.051 Uiso 1 1 calc R . .
C51 C 0.3389(4) 0.5787(7) 0.5102(4) 0.050(3) Uani 1 1 d . . .
H51C H 0.3053 0.5558 0.4848 0.076 Uiso 1 1 calc R . .
H51B H 0.3507 0.6363 0.4954 0.076 Uiso 1 1 calc R . .
H51A H 0.3323 0.5918 0.5462 0.076 Uiso 1 1 calc R . .
C52 C 0.4370(4) 0.5453(8) 0.5521(5) 0.073(3) Uani 1 1 d . . .
H52C H 0.4338 0.5578 0.5895 0.109 Uiso 1 1 calc R . .
H52B H 0.4454 0.6039 0.5356 0.109 Uiso 1 1 calc R . .
H52A H 0.4661 0.4997 0.5537 0.109 Uiso 1 1 calc R . .
C92 C 0.3676(3) 0.4141(6) 0.5393(3) 0.037(2) Uani 1 1 d . . .
C53 C 0.0529(4) 0.3871(8) 0.3566(4) 0.056(3) Uani 1 1 d . . .
H53B H 0.0224 0.3417 0.3485 0.068 Uiso 1 1 calc R . .
H53A H 0.046 0.4338 0.3264 0.068 Uiso 1 1 calc R . .
C54 C 0.0552(4) 0.4358(8) 0.4097(4) 0.057(3) Uani 1 1 d . . .
H54B H 0.0543 0.3882 0.4381 0.069 Uiso 1 1 calc R . .
H54A H 0.0224 0.4758 0.4049 0.069 Uiso 1 1 calc R . .
C55 C 0.0953(3) 0.2563(7) 0.3248(4) 0.038(2) Uani 1 1 d . . .
C56 C 0.0983(4) 0.1671(7) 0.3493(4) 0.046(2) Uani 1 1 d . . .
C57 C 0.0891(4) 0.0883(8) 0.3148(5) 0.059(3) Uani 1 1 d . . .
H57 H 0.0911 0.0278 0.3311 0.07 Uiso 1 1 calc R . .
C58 C 0.0774(4) 0.0942(8) 0.2584(5) 0.060(3) Uani 1 1 d . . .
H58 H 0.071 0.0395 0.236 0.072 Uiso 1 1 calc R . .
C59 C 0.0753(4) 0.1812(8) 0.2359(4) 0.053(3) Uani 1 1 d . . .
H59 H 0.0672 0.1864 0.197 0.064 Uiso 1 1 calc R . .
C60 C 0.0845(3) 0.2628(6) 0.2670(4) 0.040(2) Uani 1 1 d . . .
C61 C 0.1119(4) 0.1554(8) 0.4111(4) 0.057(3) Uani 1 1 d . . .
H61 H 0.1356 0.2105 0.4259 0.068 Uiso 1 1 calc R . .
C62 C 0.0640(5) 0.1665(13) 0.4341(5) 0.121(6) Uani 1 1 d . . .
H62C H 0.0483 0.2293 0.4252 0.182 Uiso 1 1 calc R . .
H62B H 0.0755 0.1588 0.4742 0.182 Uiso 1 1 calc R . .
H62A H 0.0366 0.1189 0.4181 0.182 Uiso 1 1 calc R . .
C63 C 0.1450(6) 0.0728(11) 0.4352(5) 0.117(6) Uani 1 1 d . . .
H63C H 0.1573 0.0799 0.4753 0.175 Uiso 1 1 calc R . .
H63B H 0.1767 0.0682 0.42 0.175 Uiso 1 1 calc R . .
H63A H 0.123 0.0157 0.4261 0.175 Uiso 1 1 calc R . .
C64 C 0.0824(4) 0.3581(7) 0.2382(4) 0.046(3) Uani 1 1 d . . .
H64 H 0.0951 0.4066 0.2675 0.056 Uiso 1 1 calc R . .
C65 C 0.0250(4) 0.3848(8) 0.2060(4) 0.062(3) Uani 1 1 d . . .
H65C H 0.011 0.3377 0.1774 0.093 Uiso 1 1 calc R . .
H65B H 0.0257 0.4464 0.1888 0.093 Uiso 1 1 calc R . .
H65A H 0.0013 0.3874 0.2311 0.093 Uiso 1 1 calc R . .
C66 C 0.1208(4) 0.3621(7) 0.2000(4) 0.060(3) Uani 1 1 d . . .
H66C H 0.1086 0.317 0.1699 0.091 Uiso 1 1 calc R . .
H66B H 0.1579 0.3462 0.2211 0.091 Uiso 1 1 calc R . .
H66A H 0.1204 0.4255 0.1848 0.091 Uiso 1 1 calc R . .
C67 C 0.1071(4) 0.5303(7) 0.4849(3) 0.038(2) Uani 1 1 d . . .
C68 C 0.1357(4) 0.4732(7) 0.5285(3) 0.044(2) Uani 1 1 d . . .
C69 C 0.1369(5) 0.5013(9) 0.5816(4) 0.072(3) Uani 1 1 d . . .
H69 H 0.155 0.4631 0.6118 0.086 Uiso 1 1 calc R . .
C70 C 0.1122(5) 0.5843(10) 0.5917(5) 0.090(4) Uani 1 1 d . . .
H70 H 0.1143 0.6031 0.6285 0.108 Uiso 1 1 calc R . .
C71 C 0.0847(5) 0.6387(9) 0.5484(5) 0.081(4) Uani 1 1 d . . .
H71 H 0.0676 0.6951 0.5554 0.097 Uiso 1 1 calc R . .
C72 C 0.0813(4) 0.6123(7) 0.4933(4) 0.050(3) Uani 1 1 d . . .
C73 C 0.1681(4) 0.3895(7) 0.5186(4) 0.043(2) Uani 1 1 d . . .
H73 H 0.1483 0.3614 0.4824 0.051 Uiso 1 1 calc R . .
C74 C 0.2230(4) 0.4223(7) 0.5131(4) 0.048(3) Uani 1 1 d . . .
H74C H 0.2178 0.467 0.4825 0.072 Uiso 1 1 calc R . .
H74B H 0.2439 0.3682 0.5059 0.072 Uiso 1 1 calc R . .
H74A H 0.2428 0.4531 0.5473 0.072 Uiso 1 1 calc R . .
C75 C 0.1759(5) 0.3121(8) 0.5617(4) 0.073(4) Uani 1 1 d . . .
H75C H 0.1957 0.3372 0.5976 0.11 Uiso 1 1 calc R . .
H75B H 0.1966 0.2605 0.5513 0.11 Uiso 1 1 calc R . .
H75A H 0.1402 0.289 0.5638 0.11 Uiso 1 1 calc R . .
C76 C 0.0479(4) 0.6743(8) 0.4475(4) 0.058(3) Uani 1 1 d . . .
H76 H 0.0517 0.6493 0.4115 0.07 Uiso 1 1 calc R . .
C77 C -0.0118(4) 0.6712(9) 0.4468(5) 0.081(4) Uani 1 1 d . . .
H77C H -0.0249 0.6063 0.4412 0.121 Uiso 1 1 calc R . .
H77B H -0.0327 0.7105 0.4167 0.121 Uiso 1 1 calc R . .
H77A H -0.0163 0.6946 0.4819 0.121 Uiso 1 1 calc R . .
C78 C 0.0670(6) 0.7762(9) 0.4526(6) 0.107(5) Uani 1 1 d . . .
H78C H 0.045 0.8127 0.4217 0.161 Uiso 1 1 calc R . .
H78B H 0.1053 0.779 0.4522 0.161 Uiso 1 1 calc R . .
H78A H 0.0628 0.8025 0.4873 0.161 Uiso 1 1 calc R . .
C79 C 0.2368(4) 0.1282(7) 0.3282(4) 0.061(3) Uani 1 1 d . . .
H79B H 0.2026 0.1562 0.3325 0.073 Uiso 1 1 calc R . .
H79A H 0.2537 0.091 0.3616 0.073 Uiso 1 1 calc R . .
C80 C 0.2262(4) 0.0672(7) 0.2770(4) 0.064(3) Uani 1 1 d . . .
H80B H 0.1902 0.0361 0.2697 0.077 Uiso 1 1 calc R . .
H80A H 0.2548 0.019 0.2801 0.077 Uiso 1 1 calc R . .
C81 C 0.2277(5) 0.1395(9) 0.2326(5) 0.078(4) Uani 1 1 d . . .
H81B H 0.2374 0.1095 0.201 0.093 Uiso 1 1 calc R . .
H81A H 0.192 0.1711 0.2193 0.093 Uiso 1 1 calc R . .
C82 C 0.2713(4) 0.2090(8) 0.2612(4) 0.059(3) Uani 1 1 d . . .
H82B H 0.3068 0.193 0.2543 0.07 Uiso 1 1 calc R . .
H82A H 0.2613 0.2737 0.2479 0.07 Uiso 1 1 calc R . .
C83 C 0.4162(8) 0.6405(18) 0.1480(8) 0.163(8) Uani 1 1 d . . .
H83C H 0.3943 0.5996 0.1651 0.245 Uiso 1 1 calc R . .
H83B H 0.4533 0.6157 0.1554 0.245 Uiso 1 1 calc R . .
H83A H 0.4 0.6426 0.1081 0.245 Uiso 1 1 calc R . .
C84 C 0.4175(7) 0.7319(15) 0.1700(10) 0.156(9) Uani 1 1 d . . .
H84B H 0.4407 0.7714 0.1529 0.188 Uiso 1 1 calc R . .
H84A H 0.4355 0.7285 0.2099 0.188 Uiso 1 1 calc R . .
C85 C 0.3617(9) 0.7832(15) 0.1626(7) 0.129(7) Uani 1 1 d . . .
H85B H 0.345 0.793 0.1227 0.155 Uiso 1 1 calc R . .
H85A H 0.3371 0.7422 0.1768 0.155 Uiso 1 1 calc R . .
C86 C 0.3657(11) 0.8633(16) 0.1874(9) 0.174(10) Uani 1 1 d . . .
H86B H 0.3903 0.9046 0.1733 0.209 Uiso 1 1 calc R . .
H86A H 0.382 0.8538 0.2273 0.209 Uiso 1 1 calc R . .
C87 C 0.3063(8) 0.9156(13) 0.1784(7) 0.155(8) Uani 1 1 d . . .
H87C H 0.2905 0.9272 0.139 0.233 Uiso 1 1 calc R . .
H87B H 0.3112 0.9755 0.1983 0.233 Uiso 1 1 calc R . .
H87A H 0.2818 0.8753 0.1925 0.233 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
N1 Y1 N2 81.4(2) . . ?
N1 Y1 H1X 109.2(15) . . ?
N2 Y1 H1X 116.1(15) . . ?
N1 Y1 H3X 116.0(17) . . ?
N2 Y1 H3X 104.4(18) . . ?
H1X Y1 H3X 122(2) . . ?
N1 Y1 H4X 116.2(18) . . ?
N2 Y1 H4X 162.3(18) . . ?
H1X Y1 H4X 62(2) . . ?
H3X Y1 H4X 67(3) . . ?
N1 Y1 H5X 164(3) . . ?
N2 Y1 H5X 114(3) . . ?
H1X Y1 H5X 69(3) . . ?
H3X Y1 H5X 58(3) . . ?
H4X Y1 H5X 49(3) . . ?
N4 Y2 O 124.0(2) . . ?
N4 Y2 N3 67.1(2) . . ?
O Y2 N3 77.1(2) . . ?
N4 Y2 H2X 96.1(14) . . ?
O Y2 H2X 86.5(14) . . ?
N3 Y2 H2X 142.1(14) . . ?
N4 Y2 H3X 112.9(19) . . ?
O Y2 H3X 108.6(18) . . ?
N3 Y2 H3X 90.0(19) . . ?
H2X Y2 H3X 128(2) . . ?
N4 Y2 H4X 144.8(18) . . ?
O Y2 H4X 85.3(18) . . ?
N3 Y2 H4X 145.8(18) . . ?
H2X Y2 H4X 64(2) . . ?
H3X Y2 H4X 68(3) . . ?
N4 Y2 H5X 99(3) . . ?
O Y2 H5X 134(3) . . ?
N3 Y2 H5X 143(3) . . ?
H2X Y2 H5X 70(3) . . ?
H3X Y2 H5X 63(3) . . ?
H4X Y2 H5X 49(3) . . ?
N5 Y3 N6 72.8(3) . . ?
N5 Y3 H1X 110.3(17) . . ?
N6 Y3 H1X 79.2(17) . . ?
N5 Y3 H2X 105.4(15) . . ?
N6 Y3 H2X 146.2(15) . . ?
H1X Y3 H2X 130(2) . . ?
N5 Y3 H4X 100(2) . . ?
N6 Y3 H4X 143(2) . . ?
H1X Y3 H4X 69(3) . . ?
H2X Y3 H4X 71(3) . . ?
N5 Y3 H5X 147(2) . . ?
N6 Y3 H5X 134(2) . . ?
H1X Y3 H5X 67(3) . . ?
H2X Y3 H5X 64(3) . . ?
H4X Y3 H5X 48(3) . . ?
C82 O C79 109.9(7) . . ?
C82 O Y2 118.5(5) . . ?
C79 O Y2 126.4(5) . . ?
C3 N1 C1 113.1(7) . . ?
C3 N1 Y1 139.7(5) . . ?
C1 N1 Y1 106.7(5) . . ?
C15 N2 C2 113.4(7) . . ?
C15 N2 Y1 138.1(5) . . ?
C2 N2 Y1 108.2(6) . . ?
C29 N3 C27 115.7(7) . . ?
C29 N3 Y2 134.8(5) . . ?
C27 N3 Y2 103.1(5) . . ?
C29 N3 H3N 105(5) . . ?
C27 N3 H3N 94(5) . . ?
Y2 N3 H3N 94(5) . . ?
C41 N4 C28 110.9(6) . . ?
C41 N4 Y2 124.2(5) . . ?
C28 N4 Y2 124.8(5) . . ?
C55 N5 C53 111.5(7) . . ?
C55 N5 Y3 128.5(5) . . ?
C53 N5 Y3 118.4(6) . . ?
C67 N6 C54 108.8(7) . . ?
C67 N6 Y3 128.0(5) . . ?
C54 N6 Y3 104.9(5) . . ?
C67 N6 H6N 111(6) . . ?
C54 N6 H6N 96(6) . . ?
Y3 N6 H6N 104(6) . . ?
C2 C1 N1 119.7(9) . . ?
C2 C1 H1B 107.4 . . ?
N1 C1 H1B 107.4 . . ?
C2 C1 H1A 107.4 . . ?
N1 C1 H1A 107.4 . . ?
H1B C1 H1A 106.9 . . ?
C1 C2 N2 119.5(9) . . ?
C1 C2 H2B 107.4 . . ?
N2 C2 H2B 107.4 . . ?
C1 C2 H2A 107.4 . . ?
N2 C2 H2A 107.4 . . ?
H2B C2 H2A 107 . . ?
C4 C3 C8 121.1(8) . . ?
C4 C3 N1 119.6(7) . . ?
C8 C3 N1 119.3(8) . . ?
C3 C4 C5 118.0(8) . . ?
C3 C4 C9 122.5(8) . . ?
C5 C4 C9 119.5(8) . . ?
C6 C5 C4 121.8(9) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C5 118.6(9) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 123.3(9) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C7 C8 C3 117.0(8) . . ?
C7 C8 C12 119.7(8) . . ?
C3 C8 C12 123.2(8) . . ?
C4 C9 C10 114.1(8) . . ?
C4 C9 C11 110.1(8) . . ?
C10 C9 C11 110.5(8) . . ?
C4 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C9 C10 H10C 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C9 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C14 C12 C13 111.2(8) . . ?
C14 C12 C8 111.4(8) . . ?
C13 C12 C8 110.8(8) . . ?
C14 C12 H12 107.8 . . ?
C13 C12 H12 107.8 . . ?
C8 C12 H12 107.8 . . ?
C12 C13 H13C 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
C12 C14 H14C 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C12 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C20 C15 C16 119.8(8) . . ?
C20 C15 N2 120.0(8) . . ?
C16 C15 N2 120.3(8) . . ?
C17 C16 C15 119.1(10) . . ?
C17 C16 C21 120.2(10) . . ?
C15 C16 C21 120.7(8) . . ?
C18 C17 C16 121.2(11) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.1(10) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C20 118.7(10) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
C15 C20 C19 120.2(9) . . ?
C15 C20 C24 122.0(8) . . ?
C19 C20 C24 117.7(9) . . ?
C22 C21 C23 111.6(12) . . ?
C22 C21 C16 113.0(11) . . ?
C23 C21 C16 111.9(10) . . ?
C22 C21 H21 106.6 . . ?
C23 C21 H21 106.6 . . ?
C16 C21 H21 106.6 . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C26 C24 C25 109.5(12) . . ?
C26 C24 C20 111.5(9) . . ?
C25 C24 C20 113.8(10) . . ?
C26 C24 H24 107.2 . . ?
C25 C24 H24 107.2 . . ?
C20 C24 H24 107.2 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
N3 C27 C28 108.0(7) . . ?
N3 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
N3 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
H27B C27 H27A 108.4 . . ?
N4 C28 C27 110.1(7) . . ?
N4 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
N4 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
H28B C28 H28A 108.2 . . ?
C30 C29 C34 121.8(8) . . ?
C30 C29 N3 120.8(8) . . ?
C34 C29 N3 117.3(8) . . ?
C31 C30 C29 116.7(8) . . ?
C31 C30 C35 120.0(8) . . ?
C29 C30 C35 123.3(8) . . ?
C32 C31 C30 122.8(9) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C33 C32 C31 119.2(9) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.9(9) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C33 C34 C29 117.5(9) . . ?
C33 C34 C38 119.0(9) . . ?
C29 C34 C38 123.5(9) . . ?
C30 C35 C37 113.0(7) . . ?
C30 C35 C36 111.2(8) . . ?
C37 C35 C36 110.4(8) . . ?
C30 C35 H35 107.3 . . ?
C37 C35 H35 107.3 . . ?
C36 C35 H35 107.3 . . ?
C35 C36 H36C 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?
C35 C37 H37C 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
C40 C38 C39 110.3(10) . . ?
C40 C38 C34 112.5(10) . . ?
C39 C38 C34 114.8(10) . . ?
C40 C38 H38 106.2 . . ?
C39 C38 H38 106.2 . . ?
C34 C38 H38 106.2 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C38 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
C42 C41 C92 119.4(8) . . ?
C42 C41 N4 119.8(7) . . ?
C92 C41 N4 120.8(8) . . ?
C41 C42 C43 119.6(8) . . ?
C41 C42 C47 122.4(8) . . ?
C43 C42 C47 118.0(8) . . ?
C44 C43 C42 120.5(9) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 119.8(9) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C92 122.0(9) . . ?
C44 C45 H45 119 . . ?
C92 C45 H45 119 . . ?
C42 C47 C49 111.8(8) . . ?
C42 C47 C48 112.6(9) . . ?
C49 C47 C48 110.0(9) . . ?
C42 C47 H47 107.4 . . ?
C49 C47 H47 107.4 . . ?
C48 C47 H47 107.4 . . ?
C47 C48 H48C 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48C C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
H48C C48 H48A 109.5 . . ?
H48B C48 H48A 109.5 . . ?
C47 C49 H49C 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C47 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C51 C50 C92 112.9(7) . . ?
C51 C50 C52 109.2(8) . . ?
C92 C50 C52 112.2(8) . . ?
C51 C50 H50 107.4 . . ?
C92 C50 H50 107.4 . . ?
C52 C50 H50 107.4 . . ?
C50 C51 H51C 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C50 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C50 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
C45 C92 C41 118.6(8) . . ?
C45 C92 C50 119.8(8) . . ?
C41 C92 C50 121.6(7) . . ?
N5 C53 C54 111.3(7) . . ?
N5 C53 H53B 109.4 . . ?
C54 C53 H53B 109.4 . . ?
N5 C53 H53A 109.4 . . ?
C54 C53 H53A 109.4 . . ?
H53B C53 H53A 108 . . ?
C53 C54 N6 113.2(7) . . ?
C53 C54 H54B 108.9 . . ?
N6 C54 H54B 108.9 . . ?
C53 C54 H54A 108.9 . . ?
N6 C54 H54A 108.9 . . ?
H54B C54 H54A 107.8 . . ?
C56 C55 C60 119.1(9) . . ?
C56 C55 N5 119.0(8) . . ?
C60 C55 N5 121.9(8) . . ?
C57 C56 C55 118.1(9) . . ?
C57 C56 C61 120.4(9) . . ?
C55 C56 C61 121.6(9) . . ?
C58 C57 C56 123.2(10) . . ?
C58 C57 H57 118.4 . . ?
C56 C57 H57 118.4 . . ?
C59 C58 C57 117.4(10) . . ?
C59 C58 H58 121.3 . . ?
C57 C58 H58 121.3 . . ?
C58 C59 C60 123.3(10) . . ?
C58 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C59 C60 C55 119.0(9) . . ?
C59 C60 C64 119.8(9) . . ?
C55 C60 C64 121.3(8) . . ?
C63 C61 C62 111.3(11) . . ?
C63 C61 C56 117.4(10) . . ?
C62 C61 C56 113.4(9) . . ?
C63 C61 H61 104.4 . . ?
C62 C61 H61 104.4 . . ?
C56 C61 H61 104.4 . . ?
C61 C62 H62C 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62C C62 H62B 109.5 . . ?
C61 C62 H62A 109.5 . . ?
H62C C62 H62A 109.5 . . ?
H62B C62 H62A 109.5 . . ?
C61 C63 H63C 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63C C63 H63B 109.5 . . ?
C61 C63 H63A 109.5 . . ?
H63C C63 H63A 109.5 . . ?
H63B C63 H63A 109.5 . . ?
C65 C64 C60 112.5(8) . . ?
C65 C64 C66 109.7(8) . . ?
C60 C64 C66 112.2(8) . . ?
C65 C64 H64 107.4 . . ?
C60 C64 H64 107.4 . . ?
C66 C64 H64 107.4 . . ?
C64 C65 H65C 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65C C65 H65B 109.5 . . ?
C64 C65 H65A 109.5 . . ?
H65C C65 H65A 109.5 . . ?
H65B C65 H65A 109.5 . . ?
C64 C66 H66C 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66C C66 H66B 109.5 . . ?
C64 C66 H66A 109.5 . . ?
H66C C66 H66A 109.5 . . ?
H66B C66 H66A 109.5 . . ?
C72 C67 C68 122.6(8) . . ?
C72 C67 N6 121.9(8) . . ?
C68 C67 N6 115.4(8) . . ?
C69 C68 C67 117.4(9) . . ?
C69 C68 C73 120.9(9) . . ?
C67 C68 C73 121.5(8) . . ?
C68 C69 C70 121.5(10) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C71 C70 C69 119.7(10) . . ?
C71 C70 H70 120.1 . . ?
C69 C70 H70 120.1 . . ?
C70 C71 C72 120.9(11) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C67 C72 C71 117.7(9) . . ?
C67 C72 C76 124.6(8) . . ?
C71 C72 C76 117.7(9) . . ?
C68 C73 C74 109.2(8) . . ?
C68 C73 C75 115.4(8) . . ?
C74 C73 C75 109.7(8) . . ?
C68 C73 H73 107.4 . . ?
C74 C73 H73 107.4 . . ?
C75 C73 H73 107.4 . . ?
C73 C74 H74C 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74C C74 H74B 109.5 . . ?
C73 C74 H74A 109.5 . . ?
H74C C74 H74A 109.5 . . ?
H74B C74 H74A 109.5 . . ?
C73 C75 H75C 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75C C75 H75B 109.5 . . ?
C73 C75 H75A 109.5 . . ?
H75C C75 H75A 109.5 . . ?
H75B C75 H75A 109.5 . . ?
C77 C76 C72 110.6(9) . . ?
C77 C76 C78 109.0(10) . . ?
C72 C76 C78 112.7(10) . . ?
C77 C76 H76 108.2 . . ?
C72 C76 H76 108.2 . . ?
C78 C76 H76 108.2 . . ?
C76 C77 H77C 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77C C77 H77B 109.5 . . ?
C76 C77 H77A 109.5 . . ?
H77C C77 H77A 109.5 . . ?
H77B C77 H77A 109.5 . . ?
C76 C78 H78C 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78C C78 H78B 109.5 . . ?
C76 C78 H78A 109.5 . . ?
H78C C78 H78A 109.5 . . ?
H78B C78 H78A 109.5 . . ?
O C79 C80 104.9(8) . . ?
O C79 H79B 110.8 . . ?
C80 C79 H79B 110.8 . . ?
O C79 H79A 110.8 . . ?
C80 C79 H79A 110.8 . . ?
H79B C79 H79A 108.8 . . ?
C79 C80 C81 101.6(8) . . ?
C79 C80 H80B 111.4 . . ?
C81 C80 H80B 111.4 . . ?
C79 C80 H80A 111.4 . . ?
C81 C80 H80A 111.4 . . ?
H80B C80 H80A 109.3 . . ?
C82 C81 C80 104.3(8) . . ?
C82 C81 H81B 110.9 . . ?
C80 C81 H81B 110.9 . . ?
C82 C81 H81A 110.9 . . ?
C80 C81 H81A 110.9 . . ?
H81B C81 H81A 108.9 . . ?
O C82 C81 105.6(8) . . ?
O C82 H82B 110.6 . . ?
C81 C82 H82B 110.6 . . ?
O C82 H82A 110.6 . . ?
C81 C82 H82A 110.6 . . ?
H82B C82 H82A 108.8 . . ?
C84 C83 H83C 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83C C83 H83B 109.5 . . ?
C84 C83 H83A 109.5 . . ?
H83C C83 H83A 109.5 . . ?
H83B C83 H83A 109.5 . . ?
C83 C84 C85 117.1(17) . . ?
C83 C84 H84B 108 . . ?
C85 C84 H84B 108 . . ?
C83 C84 H84A 108 . . ?
C85 C84 H84A 108 . . ?
H84B C84 H84A 107.3 . . ?
C86 C85 C84 114(2) . . ?
C86 C85 H85B 108.8 . . ?
C84 C85 H85B 108.8 . . ?
C86 C85 H85A 108.8 . . ?
C84 C85 H85A 108.8 . . ?
H85B C85 H85A 107.7 . . ?
C85 C86 C87 112(2) . . ?
C85 C86 H86B 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86A 109.1 . . ?
H86B C86 H86A 107.9 . . ?
C86 C87 H87C 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87C C87 H87B 109.5 . . ?
C86 C87 H87A 109.5 . . ?
H87C C87 H87A 109.5 . . ?
H87B C87 H87A 109.5 . . ?
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
Y1 N1 2.184(7) . ?
Y1 N2 2.189(7) . ?
Y1 H1X 2.18(6) . ?
Y1 H3X 2.15(7) . ?
Y1 H4X 2.30(8) . ?
Y1 H5X 2.13(10) . ?
Y2 N4 2.218(6) . ?
Y2 O 2.375(5) . ?
Y2 N3 2.589(7) . ?
Y2 H2X 2.14(5) . ?
Y2 H3X 1.98(6) . ?
Y2 H4X 2.39(8) . ?
Y2 H5X 1.94(10) . ?
Y3 N5 2.196(7) . ?
Y3 N6 2.615(7) . ?
Y3 H1X 1.98(6) . ?
Y3 H2X 2.06(5) . ?
Y3 H4X 2.07(7) . ?
Y3 H5X 2.38(10) . ?
O C82 1.448(10) . ?
O C79 1.468(10) . ?
N1 C3 1.429(10) . ?
N1 C1 1.466(11) . ?
N2 C15 1.424(10) . ?
N2 C2 1.463(11) . ?
N3 C29 1.449(10) . ?
N3 C27 1.487(10) . ?
N3 H3N 0.89(7) . ?
N4 C41 1.437(10) . ?
N4 C28 1.453(10) . ?
N5 C55 1.416(11) . ?
N5 C53 1.478(11) . ?
N6 C67 1.465(10) . ?
N6 C54 1.505(11) . ?
N6 H6N 0.90(8) . ?
C1 C2 1.376(13) . ?
C1 H1B 0.99 . ?
C1 H1A 0.99 . ?
C2 H2B 0.99 . ?
C2 H2A 0.99 . ?
C3 C4 1.399(12) . ?
C3 C8 1.419(11) . ?
C4 C5 1.416(12) . ?
C4 C9 1.502(12) . ?
C5 C6 1.377(12) . ?
C5 H5 0.95 . ?
C6 C7 1.369(13) . ?
C6 H6 0.95 . ?
C7 C8 1.400(12) . ?
C7 H7 0.95 . ?
C8 C12 1.517(12) . ?
C9 C10 1.517(13) . ?
C9 C11 1.551(13) . ?
C9 H9 1 . ?
C10 H10C 0.98 . ?
C10 H10B 0.98 . ?
C10 H10A 0.98 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 C14 1.511(14) . ?
C12 C13 1.515(13) . ?
C12 H12 1 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 C20 1.389(12) . ?
C15 C16 1.413(13) . ?
C16 C17 1.397(13) . ?
C16 C21 1.527(14) . ?
C17 C18 1.368(15) . ?
C17 H17 0.95 . ?
C18 C19 1.389(15) . ?
C18 H18 0.95 . ?
C19 C20 1.428(12) . ?
C19 H19 0.95 . ?
C20 C24 1.518(13) . ?
C21 C22 1.477(16) . ?
C21 C23 1.523(16) . ?
C21 H21 1 . ?
C22 H22C 0.98 . ?
C22 H22B 0.98 . ?
C22 H22A 0.98 . ?
C23 H23C 0.98 . ?
C23 H23B 0.98 . ?
C23 H23A 0.98 . ?
C24 C26 1.464(14) . ?
C24 C25 1.501(15) . ?
C24 H24 1 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 C28 1.497(11) . ?
C27 H27B 0.99 . ?
C27 H27A 0.99 . ?
C28 H28B 0.99 . ?
C28 H28A 0.99 . ?
C29 C30 1.391(11) . ?
C29 C34 1.411(12) . ?
C30 C31 1.391(12) . ?
C30 C35 1.515(12) . ?
C31 C32 1.366(13) . ?
C31 H31 0.95 . ?
C32 C33 1.364(13) . ?
C32 H32 0.95 . ?
C33 C34 1.385(13) . ?
C33 H33 0.95 . ?
C34 C38 1.521(13) . ?
C35 C37 1.519(11) . ?
C35 C36 1.540(12) . ?
C35 H35 1 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?
C37 H37C 0.98 . ?
C37 H37B 0.98 . ?
C37 H37A 0.98 . ?
C38 C40 1.487(15) . ?
C38 C39 1.502(16) . ?
C38 H38 1 . ?
C39 H39C 0.98 . ?
C39 H39B 0.98 . ?
C39 H39A 0.98 . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 C42 1.403(11) . ?
C41 C92 1.412(11) . ?
C42 C43 1.410(12) . ?
C42 C47 1.508(12) . ?
C43 C44 1.378(13) . ?
C43 H43 0.95 . ?
C44 C45 1.368(12) . ?
C44 H44 0.95 . ?
C45 C92 1.401(12) . ?
C45 H45 0.95 . ?
C47 C49 1.540(13) . ?
C47 C48 1.549(14) . ?
C47 H47 1 . ?
C48 H48C 0.98 . ?
C48 H48B 0.98 . ?
C48 H48A 0.98 . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 C51 1.502(12) . ?
C50 C92 1.504(12) . ?
C50 C52 1.548(12) . ?
C50 H50 1 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C52 H52C 0.98 . ?
C52 H52B 0.98 . ?
C52 H52A 0.98 . ?
C53 C54 1.492(12) . ?
C53 H53B 0.99 . ?
C53 H53A 0.99 . ?
C54 H54B 0.99 . ?
C54 H54A 0.99 . ?
C55 C56 1.405(12) . ?
C55 C60 1.410(12) . ?
C56 C57 1.402(14) . ?
C56 C61 1.511(13) . ?
C57 C58 1.371(13) . ?
C57 H57 0.95 . ?
C58 C59 1.358(13) . ?
C58 H58 0.95 . ?
C59 C60 1.385(12) . ?
C59 H59 0.95 . ?
C60 C64 1.532(12) . ?
C61 C63 1.481(15) . ?
C61 C62 1.488(15) . ?
C61 H61 1 . ?
C62 H62C 0.98 . ?
C62 H62B 0.98 . ?
C62 H62A 0.98 . ?
C63 H63C 0.98 . ?
C63 H63B 0.98 . ?
C63 H63A 0.98 . ?
C64 C65 1.522(12) . ?
C64 C66 1.539(13) . ?
C64 H64 1 . ?
C65 H65C 0.98 . ?
C65 H65B 0.98 . ?
C65 H65A 0.98 . ?
C66 H66C 0.98 . ?
C66 H66B 0.98 . ?
C66 H66A 0.98 . ?
C67 C72 1.381(12) . ?
C67 C68 1.407(12) . ?
C68 C69 1.386(13) . ?
C68 C73 1.507(12) . ?
C69 C70 1.393(15) . ?
C69 H69 0.95 . ?
C70 C71 1.370(15) . ?
C70 H70 0.95 . ?
C71 C72 1.417(13) . ?
C71 H71 0.95 . ?
C72 C76 1.524(13) . ?
C73 C74 1.514(12) . ?
C73 C75 1.521(12) . ?
C73 H73 1 . ?
C74 H74C 0.98 . ?
C74 H74B 0.98 . ?
C74 H74A 0.98 . ?
C75 H75C 0.98 . ?
C75 H75B 0.98 . ?
C75 H75A 0.98 . ?
C76 C77 1.515(14) . ?
C76 C78 1.525(16) . ?
C76 H76 1 . ?
C77 H77C 0.98 . ?
C77 H77B 0.98 . ?
C77 H77A 0.98 . ?
C78 H78C 0.98 . ?
C78 H78B 0.98 . ?
C78 H78A 0.98 . ?
C79 C80 1.518(13) . ?
C79 H79B 0.99 . ?
C79 H79A 0.99 . ?
C80 C81 1.526(14) . ?
C80 H80B 0.99 . ?
C80 H80A 0.99 . ?
C81 C82 1.521(13) . ?
C81 H81B 0.99 . ?
C81 H81A 0.99 . ?
C82 H82B 0.99 . ?
C82 H82A 0.99 . ?
C83 C84 1.41(2) . ?
C83 H83C 0.98 . ?
C83 H83B 0.98 . ?
C83 H83A 0.98 . ?
C84 C85 1.56(2) . ?
C84 H84B 0.99 . ?
C84 H84A 0.99 . ?
C85 C86 1.29(2) . ?
C85 H85B 0.99 . ?
C85 H85A 0.99 . ?
C86 C87 1.65(3) . ?
C86 H86B 0.99 . ?
C86 H86A 0.99 . ?
C87 H87C 0.98 . ?
C87 H87B 0.98 . ?
C87 H87A 0.98 . ?
