#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:52:32 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716114.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_7716114
loop_
_publ_author_name
'Bourne, Connor'
'Dong, Huanhuan'
'McKain, Katharine'
'Mayer, Lena C.'
'McKay, Aidan P.'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Stasch, Andreas'
_publ_section_title
;
 Alkyl backbone variations in common β-diketiminate ligands and
 applications to N-heterocyclic silylene chemistry.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9887
_journal_page_last               9895
_journal_paper_doi               10.1039/d4dt01298d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C27 H38 N2'
_chemical_formula_sum            'C27 H38 N2'
_chemical_formula_weight         390.61
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-07-18
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2024-04-30 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   32.532(4)
_cell_length_b                   32.532(4)
_cell_length_c                   12.1693(17)
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.10
_cell_volume                     11154(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2019/3 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            137427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.334
_diffrn_reflns_theta_min         1.673
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3852.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     973
_refine_ls_number_reflns         13590
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0712P)²+1.9333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7293
_reflns_number_total             13590
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d4dt01298d2.cif
_cod_data_source_block           aslm2
_cod_depositor_comments
'Adding full bibliography for 7716105--7716116.cif.'
_cod_database_code               7716114
_shelx_shelxl_version_number     2019/3
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X,-Y,-Z
5 +Y,-X+Y,-Z
6 +X-Y,+X,-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
N1 N 0.36565(10) 0.47623(10) 0.8420(2) 0.0646(8) Uani 1 1 d . . . . .
H1 H 0.373978 0.493796 0.772468 0.097 Uiso 1 1 calc R U . . .
N5 N 0.43039(9) 0.54945(10) 0.7278(2) 0.0592(7) Uani 1 1 d . . . . .
N31 N 0.18753(10) 0.22246(10) 0.2021(2) 0.0645(8) Uani 1 1 d . . . . .
H31 H 0.167529 0.209713 0.267546 0.097 Uiso 1 1 calc R U . . .
N35 N 0.11587(10) 0.21372(10) 0.3216(3) 0.0648(8) Uani 1 1 d . . . . .
N61 N 0.22003(10) 0.45545(10) 0.3574(2) 0.0612(8) Uani 1 1 d . . . . .
H61 H 0.200591 0.469449 0.336372 0.092 Uiso 1 1 calc R U . . .
N65 N 0.14938(9) 0.44936(10) 0.2383(2) 0.0601(7) Uani 1 1 d D . . . .
C2 C 0.40048(14) 0.48197(13) 0.9048(3) 0.0605(9) Uani 1 1 d . . . . .
C3 C 0.44720(13) 0.51685(13) 0.8826(3) 0.0649(10) Uani 1 1 d . . . . .
H3 H 0.471214 0.517896 0.928885 0.078 Uiso 1 1 calc R U . . .
C4 C 0.46182(12) 0.55044(12) 0.7980(3) 0.0629(9) Uani 1 1 d . . . . .
C6 C 0.31695(13) 0.44695(12) 0.8652(3) 0.0611(9) Uani 1 1 d . . . . .
C7 C 0.29080(13) 0.40345(13) 0.8124(3) 0.0621(9) Uani 1 1 d . . . . .
C8 C 0.24221(14) 0.37662(13) 0.8320(4) 0.0731(11) Uani 1 1 d . . . . .
H8 H 0.223973 0.347112 0.795424 0.088 Uiso 1 1 calc R U . . .
C9 C 0.22031(16) 0.39216(14) 0.9034(4) 0.0865(13) Uani 1 1 d . . . . .
H9 H 0.187308 0.373067 0.917782 0.104 Uiso 1 1 calc R U . . .
C10 C 0.24614(17) 0.43521(16) 0.9537(4) 0.0889(14) Uani 1 1 d . . . . .
H10 H 0.230609 0.445838 1.002524 0.107 Uiso 1 1 calc R U . . .
C11 C 0.29438(15) 0.46376(14) 0.9353(3) 0.0739(11) Uani 1 1 d . . . . .
C12 C 0.31329(15) 0.38522(15) 0.7317(3) 0.0805(12) Uani 1 1 d . . . . .
H12A H 0.348101 0.403062 0.742624 0.097 Uiso 1 1 calc R U . . .
H12B H 0.302075 0.351467 0.748493 0.097 Uiso 1 1 calc R U . . .
C13 C 0.3033(2) 0.3890(2) 0.6166(4) 0.1235(18) Uani 1 1 d . . . . .
H13A H 0.316018 0.422458 0.597504 0.148 Uiso 1 1 calc R U . . .
H13B H 0.268900 0.371552 0.604555 0.148 Uiso 1 1 calc R U . . .
H13C H 0.318234 0.375476 0.570295 0.148 Uiso 1 1 calc R U . . .
C14 C 0.32267(18) 0.51221(16) 0.9895(5) 0.0998(15) Uani 1 1 d D . . . .
H14A H 0.334196 0.507996 1.061613 0.120 Uiso 0.71(3) 1 calc R U P A 1
H14B H 0.350870 0.532126 0.943576 0.120 Uiso 0.71(3) 1 calc R U P A 1
H14C H 0.317724 0.508733 1.070043 0.120 Uiso 0.29(3) 1 calc R U P A 2
H14D H 0.356898 0.525106 0.975056 0.120 Uiso 0.29(3) 1 calc R U P A 2
C15 C 0.2964(5) 0.5384(4) 1.0073(17) 0.101(4) Uani 0.71(3) 1 d . . P A 1
H15A H 0.319032 0.571661 1.024814 0.151 Uiso 0.71(3) 1 calc R U P A 1
H15B H 0.274054 0.523918 1.068321 0.151 Uiso 0.71(3) 1 calc R U P A 1
H15C H 0.278950 0.536891 0.940361 0.151 Uiso 0.71(3) 1 calc R U P A 1
C15A C 0.3083(10) 0.5456(7) 0.948(3) 0.088(7) Uani 0.29(3) 1 d D . P A 2
H15D H 0.273921 0.528789 0.936014 0.132 Uiso 0.29(3) 1 calc R U P A 2
H15E H 0.324641 0.559354 0.878464 0.132 Uiso 0.29(3) 1 calc R U P A 2
H15F H 0.316824 0.571040 1.001867 0.132 Uiso 0.29(3) 1 calc R U P A 2
C16 C 0.39077(17) 0.45076(14) 1.0063(4) 0.0829(13) Uani 1 1 d . . . . .
H16A H 0.416084 0.468679 1.060946 0.099 Uiso 1 1 calc R U . . .
H16B H 0.360353 0.444523 1.039251 0.099 Uiso 1 1 calc R U . . .
C17 C 0.3883(2) 0.40592(18) 0.9865(5) 0.1105(17) Uani 1 1 d . . . . .
H17A H 0.360604 0.385930 0.940689 0.166 Uiso 1 1 calc R U . . .
H17B H 0.385549 0.389975 1.056667 0.166 Uiso 1 1 calc R U . . .
H17C H 0.417210 0.411371 0.948502 0.166 Uiso 1 1 calc R U . . .
C18 C 0.5117(5) 0.5930(6) 0.7979(12) 0.064(4) Uani 0.522(16) 1 d . . P B 1
H18A H 0.510975 0.620658 0.766160 0.077 Uiso 0.522(16) 1 calc R U P B 1
H18B H 0.523181 0.600960 0.874536 0.077 Uiso 0.522(16) 1 calc R U P B 1
C19 C 0.5452(4) 0.5841(3) 0.7340(8) 0.087(4) Uani 0.522(16) 1 d . . P B 1
H19A H 0.576369 0.612983 0.732158 0.104 Uiso 0.522(16) 1 calc R U P B 1
H19B H 0.533283 0.574867 0.658804 0.104 Uiso 0.522(16) 1 calc R U P B 1
H19C H 0.548045 0.558427 0.768669 0.104 Uiso 0.522(16) 1 calc R U P B 1
C18A C 0.5159(8) 0.5787(7) 0.772(2) 0.105(7) Uani 0.478(16) 1 d . . P B 2
H18C H 0.531283 0.560892 0.798991 0.125 Uiso 0.478(16) 1 calc R U P B 2
H18D H 0.521025 0.583271 0.692106 0.125 Uiso 0.478(16) 1 calc R U P B 2
C19A C 0.5368(6) 0.6248(6) 0.8272(12) 0.112(5) Uani 0.478(16) 1 d . . P B 2
H19D H 0.567935 0.646227 0.795061 0.134 Uiso 0.478(16) 1 calc R U P B 2
H19E H 0.540418 0.620720 0.905736 0.134 Uiso 0.478(16) 1 calc R U P B 2
H19F H 0.515957 0.638206 0.817553 0.134 Uiso 0.478(16) 1 calc R U P B 2
C20 C 0.44124(10) 0.58173(12) 0.6379(3) 0.0512(9) Uani 1 1 d . . . . .
C21 C 0.44732(13) 0.56809(13) 0.5342(3) 0.0576(10) Uani 1 1 d . . . . .
C22 C 0.45509(13) 0.59775(14) 0.4462(3) 0.0640(10) Uani 1 1 d . . . . .
H22 H 0.459983 0.588983 0.375057 0.077 Uiso 1 1 calc R U . . .
C23 C 0.45580(13) 0.64011(14) 0.4611(4) 0.0651(11) Uani 1 1 d . . . . .
H23 H 0.461176 0.660397 0.400052 0.078 Uiso 1 1 calc R U . . .
C24 C 0.44890(13) 0.65289(13) 0.5619(4) 0.0631(11) Uani 1 1 d . . . . .
H24 H 0.449111 0.682017 0.570491 0.076 Uiso 1 1 calc R U . . .
C25 C 0.44150(12) 0.62439(12) 0.6534(3) 0.0573(9) Uani 1 1 d . . . . .
C26 C 0.44579(19) 0.52122(16) 0.5141(4) 0.0874(14) Uani 1 1 d . . . . .
H26A H 0.476151 0.527655 0.480491 0.105 Uiso 1 1 calc R U . . .
H26B H 0.442650 0.505342 0.585568 0.105 Uiso 1 1 calc R U . . .
C27 C 0.4056(2) 0.48830(18) 0.4406(5) 0.1219(19) Uani 1 1 d . . . . .
H27A H 0.407365 0.504453 0.371261 0.146 Uiso 1 1 calc R U . . .
H27B H 0.375290 0.479066 0.476877 0.146 Uiso 1 1 calc R U . . .
H27C H 0.407854 0.459901 0.425591 0.146 Uiso 1 1 calc R U . . .
C28 C 0.43243(16) 0.63894(17) 0.7647(3) 0.0852(12) Uani 1 1 d . . . . .
H28A H 0.426152 0.613465 0.817995 0.102 Uiso 1 1 calc R U . . .
H28B H 0.461692 0.667841 0.788654 0.102 Uiso 1 1 calc R U . . .
C29 C 0.39286(19) 0.6485(2) 0.7695(4) 0.1157(17) Uani 1 1 d . . . . .
H29A H 0.362853 0.618864 0.758184 0.139 Uiso 1 1 calc R U . . .
H29B H 0.396830 0.671265 0.711882 0.139 Uiso 1 1 calc R U . . .
H29C H 0.392499 0.661769 0.841532 0.139 Uiso 1 1 calc R U . . .
C32 C 0.18351(12) 0.25409(12) 0.1442(3) 0.0570(9) Uani 1 1 d D . . . .
C33 C 0.14943(14) 0.26659(13) 0.1736(3) 0.0676(10) Uani 1 1 d . . . . .
H33 H 0.148472 0.290525 0.130778 0.081 Uiso 1 1 calc R U . . .
C34 C 0.11698(13) 0.24731(13) 0.2591(3) 0.0658(10) Uani 1 1 d D . . . .
C36 C 0.21882(12) 0.20525(12) 0.1768(3) 0.0570(9) Uani 1 1 d . . . . .
C37 C 0.20218(14) 0.16549(15) 0.1084(4) 0.0715(11) Uani 1 1 d . . . . .
C38 C 0.23139(18) 0.14703(18) 0.0885(4) 0.0934(14) Uani 1 1 d . . . . .
H38 H 0.220452 0.120059 0.042121 0.112 Uiso 1 1 calc R U . . .
C39 C 0.27429(18) 0.16581(19) 0.1321(5) 0.0963(14) Uani 1 1 d . . . . .
H39 H 0.293678 0.152508 0.114794 0.116 Uiso 1 1 calc R U . . .
C40 C 0.29146(15) 0.20402(18) 0.2017(5) 0.0938(15) Uani 1 1 d . . . . .
H40 H 0.322157 0.216543 0.233131 0.113 Uiso 1 1 calc R U . . .
C41 C 0.26314(14) 0.22485(14) 0.2268(3) 0.0737(11) Uani 1 1 d D . . . .
C42 C 0.15281(17) 0.14288(17) 0.0579(4) 0.0945(15) Uani 1 1 d D . . . .
H42A H 0.134253 0.154473 0.098627 0.113 Uiso 0.910(12) 1 calc R U P C 1
H42B H 0.156032 0.154365 -0.018700 0.113 Uiso 0.910(12) 1 calc R U P C 1
H42C H 0.147993 0.167215 0.020700 0.113 Uiso 0.090(12) 1 calc R U P C 2
H42D H 0.148577 0.118509 0.003273 0.113 Uiso 0.090(12) 1 calc R U P C 2
C43 C 0.1261(2) 0.0923(2) 0.0562(7) 0.141(4) Uani 0.910(12) 1 d . . P C 1
H43A H 0.143749 0.080053 0.015757 0.211 Uiso 0.910(12) 1 calc R U P C 1
H43B H 0.095520 0.081877 0.020088 0.211 Uiso 0.910(12) 1 calc R U P C 1
H43C H 0.120645 0.080221 0.131737 0.211 Uiso 0.910(12) 1 calc R U P C 1
C43A C 0.118(2) 0.121(3) 0.151(4) 0.14(3) Uiso 0.090(12) 1 d D . P C 2
H43D H 0.085575 0.105458 0.122274 0.204 Uiso 0.090(12) 1 calc R U P C 2
H43E H 0.123244 0.096588 0.187106 0.204 Uiso 0.090(12) 1 calc R U P C 2
H43F H 0.122663 0.145058 0.204449 0.204 Uiso 0.090(12) 1 calc R U P C 2
C44 C 0.28076(19) 0.26540(18) 0.3058(5) 0.1055(15) Uani 1 1 d D . . . .
H44C H 0.315776 0.280475 0.307478 0.127 Uiso 0.30(4) 1 calc R U P D 2
H44D H 0.273462 0.288893 0.273156 0.127 Uiso 0.30(4) 1 calc R U P D 2
H44A H 0.260989 0.280567 0.299652 0.127 Uiso 0.70(4) 1 calc R U P D 1
H44B H 0.313830 0.289409 0.286967 0.127 Uiso 0.70(4) 1 calc R U P D 1
C45 C 0.2789(5) 0.2483(4) 0.4255(7) 0.111(5) Uani 0.70(4) 1 d . U P D 1
H45A H 0.289643 0.275240 0.475874 0.166 Uiso 0.70(4) 1 calc R U P D 1
H45B H 0.299706 0.234649 0.432558 0.166 Uiso 0.70(4) 1 calc R U P D 1
H45C H 0.246288 0.224124 0.443847 0.166 Uiso 0.70(4) 1 calc R U P D 1
C46 C 0.2128(4) 0.2744(4) 0.0425(8) 0.065(3) Uani 0.661(10) 1 d . . P E 1
H46A H 0.217394 0.249605 0.006806 0.077 Uiso 0.661(10) 1 calc R U P E 1
H46B H 0.195335 0.283463 -0.009507 0.077 Uiso 0.661(10) 1 calc R U P E 1
C47 C 0.2599(3) 0.3164(3) 0.0646(6) 0.097(3) Uani 0.661(10) 1 d . . P E 1
H47A H 0.275827 0.330267 -0.005171 0.145 Uiso 0.661(10) 1 calc R U P E 1
H47B H 0.279132 0.306718 0.107507 0.145 Uiso 0.661(10) 1 calc R U P E 1
H47C H 0.255787 0.339889 0.106113 0.145 Uiso 0.661(10) 1 calc R U P E 1
C48 C 0.0854(4) 0.2682(4) 0.2865(9) 0.089(3) Uani 0.708(12) 1 d . . P F 1
H48A H 0.074454 0.260661 0.363611 0.107 Uiso 0.708(12) 1 calc R U P F 1
H48B H 0.103876 0.303192 0.278907 0.107 Uiso 0.708(12) 1 calc R U P F 1
C49 C 0.0428(3) 0.2483(3) 0.2105(9) 0.124(4) Uani 0.708(12) 1 d . . P F 1
H49A H 0.053638 0.253100 0.134023 0.187 Uiso 0.708(12) 1 calc R U P F 1
H49B H 0.024913 0.264731 0.223703 0.187 Uiso 0.708(12) 1 calc R U P F 1
H49C H 0.022406 0.214334 0.224775 0.187 Uiso 0.708(12) 1 calc R U P F 1
C45A C 0.2650(19) 0.2590(15) 0.419(2) 0.22(2) Uani 0.30(4) 1 d D U P D 2
H45D H 0.280634 0.289755 0.457022 0.334 Uiso 0.30(4) 1 calc R U P D 2
H45E H 0.230515 0.245738 0.421492 0.334 Uiso 0.30(4) 1 calc R U P D 2
H45F H 0.273161 0.237255 0.456084 0.334 Uiso 0.30(4) 1 calc R U P D 2
C46A C 0.2216(9) 0.2861(7) 0.0639(16) 0.119(14) Uiso 0.339(10) 1 d D . P E 2
H46C H 0.252957 0.296254 0.097259 0.143 Uiso 0.339(10) 1 calc R U P E 2
H46D H 0.219104 0.314984 0.052659 0.143 Uiso 0.339(10) 1 calc R U P E 2
C47A C 0.2195(5) 0.2643(5) -0.0472(13) 0.089(5) Uiso 0.339(10) 1 d D . P E 2
H47D H 0.240879 0.289070 -0.098388 0.133 Uiso 0.339(10) 1 calc R U P E 2
H47E H 0.187014 0.249057 -0.075593 0.133 Uiso 0.339(10) 1 calc R U P E 2
H47F H 0.229451 0.240465 -0.039676 0.133 Uiso 0.339(10) 1 calc R U P E 2
C48A C 0.0739(6) 0.2538(9) 0.260(2) 0.077(9) Uiso 0.292(12) 1 d D . P F 2
H48C H 0.069182 0.264242 0.186785 0.092 Uiso 0.292(12) 1 calc R U P F 2
H48D H 0.044924 0.223875 0.280006 0.092 Uiso 0.292(12) 1 calc R U P F 2
C49A C 0.0858(8) 0.2918(7) 0.3457(19) 0.132(9) Uiso 0.292(12) 1 d D . P F 2
H49D H 0.115508 0.320444 0.325713 0.198 Uiso 0.292(12) 1 calc R U P F 2
H49E H 0.089536 0.280283 0.417370 0.198 Uiso 0.292(12) 1 calc R U P F 2
H49F H 0.060145 0.299193 0.349595 0.198 Uiso 0.292(12) 1 calc R U P F 2
C50 C 0.08479(13) 0.19238(13) 0.4133(3) 0.0576(10) Uani 1 1 d . . . . .
C51 C 0.04176(13) 0.15033(13) 0.3990(3) 0.0598(10) Uani 1 1 d . . . . .
C52 C 0.01309(14) 0.12988(15) 0.4907(4) 0.0719(12) Uani 1 1 d . . . . .
H52 H -0.016762 0.101749 0.482206 0.086 Uiso 1 1 calc R U . . .
C53 C 0.02711(15) 0.14958(15) 0.5933(4) 0.0706(11) Uani 1 1 d . . . . .
H53 H 0.006982 0.135128 0.654785 0.085 Uiso 1 1 calc R U . . .
C54 C 0.07000(15) 0.18996(14) 0.6069(4) 0.0714(11) Uani 1 1 d . . . . .
H54 H 0.079625 0.202979 0.678468 0.086 Uiso 1 1 calc R U . . .
C55 C 0.09978(14) 0.21231(13) 0.5183(3) 0.0652(10) Uani 1 1 d . . . . .
C56 C 0.02510(16) 0.12761(16) 0.2876(4) 0.0872(13) Uani 1 1 d . . . . .
H56A H -0.005031 0.126681 0.269640 0.105 Uiso 1 1 calc R U . . .
H56B H 0.048869 0.147724 0.231879 0.105 Uiso 1 1 calc R U . . .
C57 C 0.01746(19) 0.07846(17) 0.2798(5) 0.1083(16) Uani 1 1 d . . . . .
H57A H 0.012982 0.068479 0.202692 0.130 Uiso 1 1 calc R U . . .
H57B H -0.010806 0.056719 0.322110 0.130 Uiso 1 1 calc R U . . .
H57C H 0.045193 0.077940 0.309545 0.130 Uiso 1 1 calc R U . . .
C58 C 0.14768(17) 0.25662(16) 0.5373(4) 0.0944(14) Uani 1 1 d . . . . .
H58A H 0.163484 0.268695 0.465471 0.113 Uiso 1 1 calc R U . . .
H58B H 0.142549 0.281437 0.570709 0.113 Uiso 1 1 calc R U . . .
C59 C 0.1793(2) 0.2482(2) 0.6091(7) 0.164(3) Uani 1 1 d . . . . .
H59A H 0.185666 0.224700 0.574934 0.196 Uiso 1 1 calc R U . . .
H59B H 0.163896 0.236322 0.680450 0.196 Uiso 1 1 calc R U . . .
H59C H 0.209187 0.278010 0.619558 0.196 Uiso 1 1 calc R U . . .
C62 C 0.21610(13) 0.42016(13) 0.2962(4) 0.0695(10) Uani 1 1 d D . . . .
C63 C 0.18295(14) 0.40111(13) 0.2125(3) 0.0747(11) Uani 1 1 d . . . . .
H63 H 0.182710 0.376397 0.170440 0.090 Uiso 1 1 calc R U . . .
C64 C 0.14985(12) 0.41461(13) 0.1839(3) 0.0641(9) Uani 1 1 d D . . . .
C66 C 0.24984(12) 0.47512(12) 0.4510(3) 0.0530(9) Uani 1 1 d . . . . .
C67 C 0.23279(13) 0.45488(13) 0.5545(3) 0.0586(10) Uani 1 1 d D . . . .
C68 C 0.26145(14) 0.47604(13) 0.6450(3) 0.0646(9) Uani 1 1 d . . . . .
H68 H 0.250484 0.462409 0.715513 0.077 Uiso 1 1 calc R U . . .
C69 C 0.30485(14) 0.51579(14) 0.6360(3) 0.0656(10) Uani 1 1 d . . . . .
H69 H 0.323827 0.529486 0.699583 0.079 Uiso 1 1 calc R U . . .
C70 C 0.32115(13) 0.53606(14) 0.5342(4) 0.0616(10) Uani 1 1 d . . . . .
H70 H 0.351400 0.563908 0.528495 0.074 Uiso 1 1 calc R U . . .
C71 C 0.29443(13) 0.51678(13) 0.4402(3) 0.0559(10) Uani 1 1 d . . . . .
C72 C 0.18421(16) 0.41154(15) 0.5689(4) 0.0881(14) Uani 1 1 d D . . . .
H72C H 0.179370 0.388144 0.511085 0.106 Uiso 0.19(3) 1 calc R U P G 2
H72D H 0.183009 0.396813 0.640943 0.106 Uiso 0.19(3) 1 calc R U P G 2
H72A H 0.169442 0.400220 0.495880 0.106 Uiso 0.81(3) 1 calc R U P G 1
H72B H 0.187681 0.385902 0.603557 0.106 Uiso 0.81(3) 1 calc R U P G 1
C73 C 0.1522(2) 0.4218(2) 0.6389(13) 0.128(5) Uani 0.81(3) 1 d . U P G 1
H73A H 0.165754 0.431208 0.712638 0.193 Uiso 0.81(3) 1 calc R U P G 1
H73B H 0.120793 0.393184 0.643846 0.193 Uiso 0.81(3) 1 calc R U P G 1
H73C H 0.149077 0.447512 0.605569 0.193 Uiso 0.81(3) 1 calc R U P G 1
C73A C 0.1444(8) 0.4225(12) 0.563(7) 0.20(2) Uiso 0.19(3) 1 d D U P G 2
H73D H 0.114006 0.393149 0.573189 0.296 Uiso 0.19(3) 1 calc R U P G 2
H73E H 0.148523 0.445048 0.621487 0.296 Uiso 0.19(3) 1 calc R U P G 2
H73F H 0.144882 0.436372 0.491538 0.296 Uiso 0.19(3) 1 calc R U P G 2
C74 C 0.31223(15) 0.54095(14) 0.3309(3) 0.0780(11) Uani 1 1 d . . . . .
H74A H 0.343957 0.544814 0.317036 0.094 Uiso 1 1 calc R U . . .
H74B H 0.290636 0.520219 0.272525 0.094 Uiso 1 1 calc R U . . .
C75 C 0.31579(17) 0.58853(16) 0.3233(4) 0.1007(15) Uani 1 1 d . . . . .
H75A H 0.329116 0.602823 0.251760 0.121 Uiso 1 1 calc R U . . .
H75B H 0.336459 0.609113 0.381975 0.121 Uiso 1 1 calc R U . . .
H75C H 0.284119 0.584803 0.331122 0.121 Uiso 1 1 calc R U . . .
C76 C 0.2453(3) 0.3964(3) 0.3278(7) 0.091(2) Uani 0.799(11) 1 d . . P H 1
H76A H 0.252611 0.400765 0.407355 0.109 Uiso 0.799(11) 1 calc R U P H 1
H76B H 0.226410 0.361857 0.313039 0.109 Uiso 0.799(11) 1 calc R U P H 1
C77 C 0.2905(2) 0.4171(3) 0.2641(7) 0.126(3) Uani 0.799(11) 1 d . . P H 1
H77A H 0.283368 0.409932 0.185882 0.188 Uiso 0.799(11) 1 calc R U P H 1
H77B H 0.309670 0.403454 0.289960 0.188 Uiso 0.799(11) 1 calc R U P H 1
H77C H 0.308279 0.451599 0.274592 0.188 Uiso 0.799(11) 1 calc R U P H 1
C78 C 0.1094(3) 0.3803(3) 0.1076(9) 0.076(3) Uani 0.594(15) 1 d D . P I 1
H78A H 0.111180 0.351099 0.096004 0.091 Uiso 0.594(15) 1 calc R U P I 1
H78B H 0.078277 0.371225 0.141263 0.091 Uiso 0.594(15) 1 calc R U P I 1
C79 C 0.1144(3) 0.4047(3) 0.0005(10) 0.087(3) Uani 0.594(15) 1 d . . P I 1
H79A H 0.090319 0.382615 -0.051033 0.131 Uiso 0.594(15) 1 calc R U P I 1
H79B H 0.146084 0.415451 -0.029796 0.131 Uiso 0.594(15) 1 calc R U P I 1
H79C H 0.110078 0.432146 0.011935 0.131 Uiso 0.594(15) 1 calc R U P I 1
C80 C 0.1145(4) 0.4626(5) 0.2268(13) 0.060(4) Uani 0.56(2) 1 d G . P J 1
C81 C 0.0706(4) 0.4449(5) 0.2779(12) 0.073(4) Uani 0.56(2) 1 d DG . P J 1
C82 C 0.0425(4) 0.4650(6) 0.2562(12) 0.079(3) Uani 0.56(2) 1 d G . P J 1
H82 H 0.012534 0.452908 0.291046 0.095 Uiso 0.56(2) 1 calc R U P J 1
C83 C 0.0583(5) 0.5029(5) 0.1834(14) 0.099(4) Uani 0.56(2) 1 d G . P J 1
H83 H 0.039081 0.516621 0.168510 0.119 Uiso 0.56(2) 1 calc R U P J 1
C84 C 0.1021(5) 0.5206(4) 0.1323(12) 0.084(4) Uani 0.56(2) 1 d G . P J 1
H84 H 0.112926 0.546463 0.082558 0.101 Uiso 0.56(2) 1 calc R U P J 1
C85 C 0.1302(3) 0.5005(5) 0.1540(12) 0.063(3) Uani 0.56(2) 1 d DG . P J 1
C86 C 0.0549(8) 0.4025(5) 0.3513(13) 0.084(4) Uani 0.56(2) 1 d D . P J 1
H86A H 0.028153 0.374847 0.314910 0.100 Uiso 0.56(2) 1 calc R U P J 1
H86B H 0.081368 0.395792 0.356822 0.100 Uiso 0.56(2) 1 calc R U P J 1
C87 C 0.0397(8) 0.4060(9) 0.4655(14) 0.133(7) Uani 0.56(2) 1 d D . P J 1
H87A H 0.007022 0.399918 0.463945 0.200 Uiso 0.56(2) 1 calc R U P J 1
H87B H 0.060751 0.437899 0.494570 0.200 Uiso 0.56(2) 1 calc R U P J 1
H87C H 0.041435 0.382473 0.512575 0.200 Uiso 0.56(2) 1 calc R U P J 1
C88 C 0.1750(5) 0.5276(6) 0.0852(17) 0.102(6) Uani 0.56(2) 1 d D . P J 1
H88A H 0.189203 0.507300 0.072085 0.122 Uiso 0.56(2) 1 calc R U P J 1
H88B H 0.166664 0.535463 0.012990 0.122 Uiso 0.56(2) 1 calc R U P J 1
C89 C 0.2106(5) 0.5724(6) 0.1414(17) 0.117(5) Uani 0.56(2) 1 d D . P J 1
H89A H 0.235947 0.592234 0.089690 0.175 Uiso 0.56(2) 1 calc R U P J 1
H89B H 0.224126 0.564596 0.204455 0.175 Uiso 0.56(2) 1 calc R U P J 1
H89C H 0.194922 0.589766 0.166798 0.175 Uiso 0.56(2) 1 calc R U P J 1
C76A C 0.2577(9) 0.4122(11) 0.288(3) 0.089(14) Uiso 0.201(11) 1 d D . P H 2
H76C H 0.286776 0.440376 0.315959 0.107 Uiso 0.201(11) 1 calc R U P H 2
H76D H 0.263055 0.406811 0.210826 0.107 Uiso 0.201(11) 1 calc R U P H 2
C77A C 0.2463(8) 0.3687(8) 0.358(2) 0.093(9) Uiso 0.201(11) 1 d D . P H 2
H77D H 0.224582 0.339856 0.317309 0.140 Uiso 0.201(11) 1 calc R U P H 2
H77E H 0.231261 0.369866 0.426722 0.140 Uiso 0.201(11) 1 calc R U P H 2
H77F H 0.275660 0.368482 0.374248 0.140 Uiso 0.201(11) 1 calc R U P H 2
C78A C 0.1228(4) 0.4007(5) 0.0752(8) 0.050(4) Uani 0.406(15) 1 d D . P I 2
H78C H 0.114604 0.425209 0.054597 0.060 Uiso 0.406(15) 1 calc R U P I 2
H78D H 0.143504 0.399706 0.016957 0.060 Uiso 0.406(15) 1 calc R U P I 2
C79A C 0.0787(6) 0.3540(5) 0.0815(14) 0.127(6) Uani 0.406(15) 1 d D . P I 2
H79D H 0.054813 0.353697 0.032121 0.190 Uiso 0.406(15) 1 calc R U P I 2
H79E H 0.066686 0.348259 0.157075 0.190 Uiso 0.406(15) 1 calc R U P I 2
H79F H 0.085551 0.328996 0.059599 0.190 Uiso 0.406(15) 1 calc R U P I 2
C80A C 0.1182(5) 0.4672(6) 0.2156(17) 0.057(5) Uani 0.44(2) 1 d DG . P J 2
C81A C 0.0760(6) 0.4407(6) 0.2730(15) 0.063(4) Uani 0.44(2) 1 d DG . P J 2
C82A C 0.0420(5) 0.4546(7) 0.2736(17) 0.104(7) Uani 0.44(2) 1 d G . P J 2
H82A H 0.013118 0.436460 0.312799 0.124 Uiso 0.44(2) 1 calc R U P J 2
C83A C 0.0501(6) 0.4950(7) 0.2167(18) 0.093(5) Uani 0.44(2) 1 d G . P J 2
H83A H 0.026851 0.504563 0.217065 0.112 Uiso 0.44(2) 1 calc R U P J 2
C84A C 0.0923(6) 0.5216(5) 0.1593(16) 0.089(5) Uani 0.44(2) 1 d G . P J 2
H84A H 0.097870 0.549230 0.120416 0.107 Uiso 0.44(2) 1 calc R U P J 2
C85A C 0.1263(5) 0.5077(6) 0.1587(16) 0.076(5) Uani 0.44(2) 1 d DG . P J 2
C86A C 0.0657(11) 0.4013(8) 0.3538(19) 0.091(7) Uani 0.44(2) 1 d D . P J 2
H86C H 0.036153 0.372229 0.331855 0.109 Uiso 0.44(2) 1 calc R U P J 2
H86D H 0.091911 0.394078 0.351511 0.109 Uiso 0.44(2) 1 calc R U P J 2
C87A C 0.0604(12) 0.4145(11) 0.4697(17) 0.128(10) Uani 0.44(2) 1 d D . P J 2
H87D H 0.036779 0.424825 0.470843 0.193 Uiso 0.44(2) 1 calc R U P J 2
H87E H 0.090978 0.440442 0.495478 0.193 Uiso 0.44(2) 1 calc R U P J 2
H87F H 0.049990 0.386935 0.517849 0.193 Uiso 0.44(2) 1 calc R U P J 2
C88A C 0.1764(6) 0.5277(6) 0.116(2) 0.098(6) Uani 0.44(2) 1 d D . P J 2
H88C H 0.195328 0.523430 0.173405 0.117 Uiso 0.44(2) 1 calc R U P J 2
H88D H 0.175091 0.508047 0.052053 0.117 Uiso 0.44(2) 1 calc R U P J 2
C89A C 0.2032(8) 0.5787(6) 0.080(3) 0.123(8) Uani 0.44(2) 1 d D . P J 2
H89D H 0.186999 0.583253 0.017125 0.185 Uiso 0.44(2) 1 calc R U P J 2
H89E H 0.235494 0.587132 0.058646 0.185 Uiso 0.44(2) 1 calc R U P J 2
H89F H 0.204457 0.599041 0.140835 0.185 Uiso 0.44(2) 1 calc R U P J 2
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(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
C2 N1 C6 125.7(3) . . ?
C2 N1 H1 117.2 . . ?
C6 N1 H1 117.2 . . ?
C4 N5 C20 124.9(3) . . ?
C32 N31 C36 124.6(3) . . ?
C32 N31 H31 117.7 . . ?
C36 N31 H31 117.7 . . ?
C34 N35 C50 124.9(3) . . ?
C62 N61 C66 126.2(3) . . ?
C62 N61 H61 116.9 . . ?
C66 N61 H61 116.9 . . ?
C64 N65 C80 124.8(8) . . ?
C64 N65 C80A 124.6(10) . . ?
N1 C2 C3 121.3(3) . . ?
N1 C2 C16 120.3(4) . . ?
C3 C2 C16 118.5(4) . . ?
C2 C3 C4 125.8(3) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
N5 C4 C3 120.0(3) . . ?
N5 C4 C18 118.9(6) . . ?
C3 C4 C18 120.3(6) . . ?
N5 C4 C18A 121.2(9) . . ?
C3 C4 C18A 116.8(9) . . ?
C7 C6 C11 120.3(3) . . ?
C7 C6 N1 120.3(3) . . ?
C11 C6 N1 119.2(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 C12 122.0(3) . . ?
C8 C7 C12 119.1(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.4(4) . . ?
C10 C11 C14 121.3(4) . . ?
C6 C11 C14 120.3(4) . . ?
C13 C12 C7 114.8(4) . . ?
C13 C12 H12A 108.6 . . ?
C7 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C7 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15A C14 C11 111.5(10) . . ?
C15 C14 C11 115.6(5) . . ?
C15 C14 H14A 108.4 . . ?
C11 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C11 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C15A C14 H14C 109.3 . . ?
C11 C14 H14C 109.3 . . ?
C15A C14 H14D 109.3 . . ?
C11 C14 H14D 109.3 . . ?
H14C C14 H14D 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C17 C16 C2 115.2(4) . . ?
C17 C16 H16A 108.5 . . ?
C2 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C2 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C4 112.2(12) . . ?
C19 C18 H18A 109.2 . . ?
C4 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C4 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C19A C18A C4 108.9(16) . . ?
C19A C18A H18C 109.9 . . ?
C4 C18A H18C 109.9 . . ?
C19A C18A H18D 109.9 . . ?
C4 C18A H18D 109.9 . . ?
H18C C18A H18D 108.3 . . ?
C18A C19A H19D 109.5 . . ?
C18A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C18A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C21 C20 C25 120.7(3) . . ?
C21 C20 N5 118.9(3) . . ?
C25 C20 N5 120.2(3) . . ?
C22 C21 C20 119.3(3) . . ?
C22 C21 C26 118.7(4) . . ?
C20 C21 C26 122.0(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 121.5(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C24 C25 C20 117.9(3) . . ?
C24 C25 C28 120.3(3) . . ?
C20 C25 C28 121.8(3) . . ?
C27 C26 C21 113.0(4) . . ?
C27 C26 H26A 109.0 . . ?
C21 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C21 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C25 115.5(4) . . ?
C29 C28 H28A 108.4 . . ?
C25 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C25 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N31 C32 C33 119.7(3) . . ?
N31 C32 C46 120.0(5) . . ?
C33 C32 C46 120.2(5) . . ?
N31 C32 C46A 121.5(15) . . ?
C33 C32 C46A 117.2(14) . . ?
C34 C33 C32 126.2(3) . . ?
C34 C33 H33 116.9 . . ?
C32 C33 H33 116.9 . . ?
N35 C34 C33 120.4(3) . . ?
N35 C34 C48A 117.9(13) . . ?
C33 C34 C48A 119.1(13) . . ?
N35 C34 C48 119.9(5) . . ?
C33 C34 C48 119.4(5) . . ?
C41 C36 C37 121.1(3) . . ?
C41 C36 N31 120.5(3) . . ?
C37 C36 N31 118.1(3) . . ?
C38 C37 C36 118.4(4) . . ?
C38 C37 C42 120.7(4) . . ?
C36 C37 C42 120.9(3) . . ?
C39 C38 C37 121.8(5) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 121.6(4) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C36 C41 C40 117.2(4) . . ?
C36 C41 C44 122.5(4) . . ?
C40 C41 C44 120.3(4) . . ?
C43 C42 C37 116.8(4) . . ?
C43A C42 C37 107(3) . . ?
C43 C42 H42A 108.1 . . ?
C37 C42 H42A 108.1 . . ?
C43 C42 H42B 108.1 . . ?
C37 C42 H42B 108.1 . . ?
H42A C42 H42B 107.3 . . ?
C43A C42 H42C 110.4 . . ?
C37 C42 H42C 110.4 . . ?
C43A C42 H42D 110.4 . . ?
C37 C42 H42D 110.4 . . ?
H42C C42 H42D 108.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C45A C44 C41 122.2(16) . . ?
C41 C44 C45 111.0(6) . . ?
C45A C44 H44C 106.8 . . ?
C41 C44 H44C 106.8 . . ?
C45A C44 H44D 106.8 . . ?
C41 C44 H44D 106.8 . . ?
H44C C44 H44D 106.6 . . ?
C41 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
C41 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C32 113.1(8) . . ?
C47 C46 H46A 109.0 . . ?
C32 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C32 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C34 110.6(8) . . ?
C49 C48 H48A 109.5 . . ?
C34 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C34 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C45A H45D 109.5 . . ?
C44 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C32 C46A C47A 115.2(14) . . ?
C32 C46A H46C 108.5 . . ?
C47A C46A H46C 108.5 . . ?
C32 C46A H46D 108.5 . . ?
C47A C46A H46D 108.5 . . ?
H46C C46A H46D 107.5 . . ?
C46A C47A H47D 109.5 . . ?
C46A C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C46A C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
C49A C48A C34 103.9(15) . . ?
C49A C48A H48C 111.0 . . ?
C34 C48A H48C 111.0 . . ?
C49A C48A H48D 111.0 . . ?
C34 C48A H48D 111.0 . . ?
H48C C48A H48D 109.0 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C51 C50 C55 120.8(3) . . ?
C51 C50 N35 119.8(4) . . ?
C55 C50 N35 119.2(4) . . ?
C52 C51 C50 118.2(4) . . ?
C52 C51 C56 119.7(4) . . ?
C50 C51 C56 122.1(4) . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C54 C55 C50 118.4(4) . . ?
C54 C55 C58 119.6(4) . . ?
C50 C55 C58 122.0(4) . . ?
C57 C56 C51 114.1(4) . . ?
C57 C56 H56A 108.7 . . ?
C51 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C51 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C55 113.1(4) . . ?
C59 C58 H58A 109.0 . . ?
C55 C58 H58A 109.0 . . ?
C59 C58 H58B 109.0 . . ?
C55 C58 H58B 109.0 . . ?
H58A C58 H58B 107.8 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N61 C62 C63 121.3(3) . . ?
N61 C62 C76A 118.8(16) . . ?
C63 C62 C76A 116.3(16) . . ?
N61 C62 C76 118.6(4) . . ?
C63 C62 C76 119.7(4) . . ?
C62 C63 C64 126.4(3) . . ?
C62 C63 H63 116.8 . . ?
C64 C63 H63 116.8 . . ?
N65 C64 C63 119.1(3) . . ?
N65 C64 C78A 115.9(6) . . ?
C63 C64 C78A 123.0(6) . . ?
N65 C64 C78 123.6(5) . . ?
C63 C64 C78 115.9(5) . . ?
C67 C66 C71 120.7(3) . . ?
C67 C66 N61 119.2(3) . . ?
C71 C66 N61 119.9(3) . . ?
C68 C67 C66 118.2(3) . . ?
C68 C67 C72 120.1(4) . . ?
C66 C67 C72 121.8(4) . . ?
C69 C68 C67 122.0(4) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C70 119.6(3) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C71 121.5(4) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C70 C71 C66 118.0(3) . . ?
C70 C71 C74 120.2(4) . . ?
C66 C71 C74 121.8(3) . . ?
C73A C72 C67 113.3(13) . . ?
C73 C72 C67 112.1(4) . . ?
C73A C72 H72C 108.9 . . ?
C67 C72 H72C 108.9 . . ?
C73A C72 H72D 108.9 . . ?
C67 C72 H72D 108.9 . . ?
H72C C72 H72D 107.7 . . ?
C73 C72 H72A 109.2 . . ?
C67 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C67 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C73A H73D 109.5 . . ?
C72 C73A H73E 109.5 . . ?
H73D C73A H73E 109.5 . . ?
C72 C73A H73F 109.5 . . ?
H73D C73A H73F 109.5 . . ?
H73E C73A H73F 109.5 . . ?
C75 C74 C71 114.0(4) . . ?
C75 C74 H74A 108.8 . . ?
C71 C74 H74A 108.8 . . ?
C75 C74 H74B 108.8 . . ?
C71 C74 H74B 108.8 . . ?
H74A C74 H74B 107.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C62 111.0(8) . . ?
C77 C76 H76A 109.4 . . ?
C62 C76 H76A 109.4 . . ?
C77 C76 H76B 109.4 . . ?
C62 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 C64 108.3(8) . . ?
C79 C78 H78A 110.0 . . ?
C64 C78 H78A 110.0 . . ?
C79 C78 H78B 110.0 . . ?
C64 C78 H78B 110.0 . . ?
H78A C78 H78B 108.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C81 C80 C85 120.0 . . ?
C81 C80 N65 130.2(8) . . ?
C85 C80 N65 109.7(8) . . ?
C82 C81 C80 120.0 . . ?
C82 C81 C86 123.0(10) . . ?
C80 C81 C86 117.0(10) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 C88 106.6(14) . . ?
C80 C85 C88 133.4(14) . . ?
C87 C86 C81 117.1(11) . . ?
C87 C86 H86A 108.0 . . ?
C81 C86 H86A 108.0 . . ?
C87 C86 H86B 108.0 . . ?
C81 C86 H86B 108.0 . . ?
H86A C86 H86B 107.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89 C88 C85 111.2(13) . . ?
C89 C88 H88A 109.4 . . ?
C85 C88 H88A 109.4 . . ?
C89 C88 H88B 109.4 . . ?
C85 C88 H88B 109.4 . . ?
H88A C88 H88B 108.0 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C62 C76A C77A 107.5(16) . . ?
C62 C76A H76C 110.2 . . ?
C77A C76A H76C 110.2 . . ?
C62 C76A H76D 110.2 . . ?
C77A C76A H76D 110.2 . . ?
H76C C76A H76D 108.5 . . ?
C76A C77A H77D 109.5 . . ?
C76A C77A H77E 109.5 . . ?
H77D C77A H77E 109.5 . . ?
C76A C77A H77F 109.5 . . ?
H77D C77A H77F 109.5 . . ?
H77E C77A H77F 109.5 . . ?
C79A C78A C64 112.2(12) . . ?
C79A C78A H78C 109.2 . . ?
C64 C78A H78C 109.2 . . ?
C79A C78A H78D 109.2 . . ?
C64 C78A H78D 109.2 . . ?
H78C C78A H78D 107.9 . . ?
C78A C79A H79D 109.5 . . ?
C78A C79A H79E 109.5 . . ?
H79D C79A H79E 109.5 . . ?
C78A C79A H79F 109.5 . . ?
H79D C79A H79F 109.5 . . ?
H79E C79A H79F 109.5 . . ?
C81A C80A C85A 120.0 . . ?
C81A C80A N65 109.4(11) . . ?
C85A C80A N65 130.1(11) . . ?
C82A C81A C80A 120.0 . . ?
C82A C81A C86A 113.5(13) . . ?
C80A C81A C86A 125.7(13) . . ?
C81A C82A C83A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C84A C85A C80A 120.0 . . ?
C84A C85A C88A 136.2(12) . . ?
C80A C85A C88A 103.6(13) . . ?
C87A C86A C81A 111.9(14) . . ?
C87A C86A H86C 109.2 . . ?
C81A C86A H86C 109.2 . . ?
C87A C86A H86D 109.2 . . ?
C81A C86A H86D 109.2 . . ?
H86C C86A H86D 107.9 . . ?
C86A C87A H87D 109.5 . . ?
C86A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C86A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C89A C88A C85A 118.7(14) . . ?
C89A C88A H88C 107.6 . . ?
C85A C88A H88C 107.6 . . ?
C89A C88A H88D 107.6 . . ?
C85A C88A H88D 107.6 . . ?
H88C C88A H88D 107.1 . . ?
C88A C89A H89D 109.5 . . ?
C88A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C88A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 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
N1 C2 1.301(4) . ?
N1 C6 1.410(4) . ?
N1 H1 0.9800 . ?
N5 C4 1.321(4) . ?
N5 C20 1.432(4) . ?
N31 C32 1.306(4) . ?
N31 C36 1.420(4) . ?
N31 H31 0.9800 . ?
N35 C34 1.316(4) . ?
N35 C50 1.431(4) . ?
N61 C62 1.320(4) . ?
N61 C66 1.424(4) . ?
N61 H61 0.9800 . ?
N65 C64 1.317(4) . ?
N65 C80 1.409(9) . ?
N65 C80A 1.426(10) . ?
C2 C3 1.395(5) . ?
C2 C16 1.528(5) . ?
C3 C4 1.400(5) . ?
C3 H3 0.9500 . ?
C4 C18 1.518(17) . ?
C4 C18A 1.56(2) . ?
C6 C7 1.391(5) . ?
C6 C11 1.403(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.512(5) . ?
C8 C9 1.370(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(6) . ?
C10 H10 0.9500 . ?
C11 C14 1.522(6) . ?
C12 C13 1.456(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15A 1.471(16) . ?
C14 C15 1.494(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 C17 1.441(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.480(17) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18A C19A 1.46(2) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 C21 1.384(5) . ?
C20 C25 1.397(5) . ?
C21 C22 1.377(5) . ?
C21 C26 1.520(6) . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.349(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C28 1.512(5) . ?
C26 C27 1.503(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.469(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 C33 1.405(5) . ?
C32 C46 1.500(7) . ?
C32 C46A 1.512(10) . ?
C33 C34 1.389(5) . ?
C33 H33 0.9500 . ?
C34 C48A 1.516(10) . ?
C34 C48 1.526(7) . ?
C36 C41 1.392(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.376(5) . ?
C37 C42 1.522(6) . ?
C38 C39 1.323(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.423(6) . ?
C40 H40 0.9500 . ?
C41 C44 1.496(6) . ?
C42 C43 1.426(7) . ?
C42 C43A 1.51(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 C45A 1.452(17) . ?
C44 C45 1.550(11) . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.479(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.515(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A C47A 1.515(10) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C48A C49A 1.515(18) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50 C51 1.395(5) . ?
C50 C55 1.405(5) . ?
C51 C52 1.393(6) . ?
C51 C56 1.509(6) . ?
C52 C53 1.372(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.367(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(5) . ?
C54 H54 0.9500 . ?
C55 C58 1.521(6) . ?
C56 C57 1.493(6) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.475(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C62 C63 1.384(5) . ?
C62 C76A 1.502(19) . ?
C62 C76 1.546(7) . ?
C63 C64 1.395(5) . ?
C63 H63 0.9500 . ?
C64 C78A 1.527(8) . ?
C64 C78 1.540(8) . ?
C66 C67 1.401(5) . ?
C66 C71 1.411(5) . ?
C67 C68 1.384(5) . ?
C67 C72 1.513(5) . ?
C68 C69 1.361(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.379(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.383(5) . ?
C70 H70 0.9500 . ?
C71 C74 1.505(5) . ?
C72 C73A 1.505(10) . ?
C72 C73 1.506(9) . ?
C72 H72C 0.9900 . ?
C72 H72D 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73A H73D 0.9800 . ?
C73A H73E 0.9800 . ?
C73A H73F 0.9800 . ?
C74 C75 1.496(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.492(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.493(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 C82 1.3900 . ?
C81 C86 1.502(8) . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84 0.9500 . ?
C85 C88 1.522(8) . ?
C86 C87 1.499(14) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C89 1.499(16) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C76A C77A 1.528(18) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C77A H77D 0.9800 . ?
C77A H77E 0.9800 . ?
C77A H77F 0.9800 . ?
C78A C79A 1.481(15) . ?
C78A H78C 0.9900 . ?
C78A H78D 0.9900 . ?
C79A H79D 0.9800 . ?
C79A H79E 0.9800 . ?
C79A H79F 0.9800 . ?
C80A C81A 1.3900 . ?
C80A C85A 1.3900 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.515(9) . ?
C82A C83A 1.3900 . ?
C82A H82A 0.9500 . ?
C83A C84A 1.3900 . ?
C83A H83A 0.9500 . ?
C84A C85A 1.3900 . ?
C84A H84A 0.9500 . ?
C85A C88A 1.515(9) . ?
C86A C87A 1.509(17) . ?
C86A H86C 0.9900 . ?
C86A H86D 0.9900 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C88A C89A 1.501(10) . ?
C88A H88C 0.9900 . ?
C88A H88D 0.9900 . ?
C89A H89D 0.9800 . ?
C89A H89E 0.9800 . ?
C89A H89F 0.9800 . ?
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
_geom_hbond_publ_flag
N1 H1 N5 0.98 1.90 2.651(4) 131.0 . yes
N31 H31 N35 0.98 1.87 2.640(4) 133.3 . yes
N61 H61 N65 0.98 1.88 2.639(4) 132.0 . yes
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
C6 N1 C2 C3 -170.5(3) . . . . ?
C6 N1 C2 C16 8.6(5) . . . . ?
N1 C2 C3 C4 3.9(6) . . . . ?
C16 C2 C3 C4 -175.3(4) . . . . ?
C20 N5 C4 C3 -179.6(3) . . . . ?
C20 N5 C4 C18 10.9(8) . . . . ?
C20 N5 C4 C18A -16.2(10) . . . . ?
C2 C3 C4 N5 -3.1(6) . . . . ?
C2 C3 C4 C18 166.2(7) . . . . ?
C2 C3 C4 C18A -167.2(9) . . . . ?
C2 N1 C6 C7 -104.0(4) . . . . ?
C2 N1 C6 C11 81.0(5) . . . . ?
C11 C6 C7 C8 -1.2(5) . . . . ?
N1 C6 C7 C8 -176.2(3) . . . . ?
C11 C6 C7 C12 176.8(3) . . . . ?
N1 C6 C7 C12 1.8(5) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C12 C7 C8 C9 -179.1(4) . . . . ?
C7 C8 C9 C10 1.9(7) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C10 C11 C6 -1.6(7) . . . . ?
C9 C10 C11 C14 178.5(5) . . . . ?
C7 C6 C11 C10 2.5(6) . . . . ?
N1 C6 C11 C10 177.5(4) . . . . ?
C7 C6 C11 C14 -177.6(4) . . . . ?
N1 C6 C11 C14 -2.6(5) . . . . ?
C6 C7 C12 C13 -103.9(5) . . . . ?
C8 C7 C12 C13 74.1(5) . . . . ?
C10 C11 C14 C15A -67.0(16) . . . . ?
C6 C11 C14 C15A 113.1(16) . . . . ?
C10 C11 C14 C15 -33.2(12) . . . . ?
C6 C11 C14 C15 146.9(10) . . . . ?
N1 C2 C16 C17 85.5(5) . . . . ?
C3 C2 C16 C17 -95.3(5) . . . . ?
N5 C4 C18 C19 -97.8(9) . . . . ?
C3 C4 C18 C19 92.8(10) . . . . ?
N5 C4 C18A C19A 97.8(15) . . . . ?
C3 C4 C18A C19A -98.3(13) . . . . ?
C4 N5 C20 C21 97.1(4) . . . . ?
C4 N5 C20 C25 -88.5(4) . . . . ?
C25 C20 C21 C22 1.9(5) . . . . ?
N5 C20 C21 C22 176.3(3) . . . . ?
C25 C20 C21 C26 -178.2(4) . . . . ?
N5 C20 C21 C26 -3.8(5) . . . . ?
C20 C21 C22 C23 -1.4(5) . . . . ?
C26 C21 C22 C23 178.8(4) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 0.8(6) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
C23 C24 C25 C28 -178.2(4) . . . . ?
C21 C20 C25 C24 -1.2(5) . . . . ?
N5 C20 C25 C24 -175.5(3) . . . . ?
C21 C20 C25 C28 176.8(3) . . . . ?
N5 C20 C25 C28 2.5(5) . . . . ?
C22 C21 C26 C27 -63.4(5) . . . . ?
C20 C21 C26 C27 116.8(5) . . . . ?
C24 C25 C28 C29 54.8(6) . . . . ?
C20 C25 C28 C29 -123.1(4) . . . . ?
C36 N31 C32 C33 176.5(3) . . . . ?
C36 N31 C32 C46 0.7(8) . . . . ?
C36 N31 C32 C46A -18.4(10) . . . . ?
N31 C32 C33 C34 -2.1(6) . . . . ?
C46 C32 C33 C34 173.6(7) . . . . ?
C46A C32 C33 C34 -167.9(11) . . . . ?
C50 N35 C34 C33 178.3(4) . . . . ?
C50 N35 C34 C48A -19.8(10) . . . . ?
C50 N35 C34 C48 3.5(8) . . . . ?
C32 C33 C34 N35 -0.5(6) . . . . ?
C32 C33 C34 C48A -162.2(9) . . . . ?
C32 C33 C34 C48 174.3(7) . . . . ?
C32 N31 C36 C41 96.1(4) . . . . ?
C32 N31 C36 C37 -89.6(4) . . . . ?
C41 C36 C37 C38 -2.2(6) . . . . ?
N31 C36 C37 C38 -176.4(4) . . . . ?
C41 C36 C37 C42 177.3(4) . . . . ?
N31 C36 C37 C42 3.1(5) . . . . ?
C36 C37 C38 C39 0.1(7) . . . . ?
C42 C37 C38 C39 -179.5(5) . . . . ?
C37 C38 C39 C40 1.6(8) . . . . ?
C38 C39 C40 C41 -1.1(8) . . . . ?
C37 C36 C41 C40 2.6(5) . . . . ?
N31 C36 C41 C40 176.7(3) . . . . ?
C37 C36 C41 C44 -176.1(4) . . . . ?
N31 C36 C41 C44 -2.0(6) . . . . ?
C39 C40 C41 C36 -1.0(6) . . . . ?
C39 C40 C41 C44 177.7(4) . . . . ?
C38 C37 C42 C43 40.9(7) . . . . ?
C36 C37 C42 C43 -138.6(6) . . . . ?
C38 C37 C42 C43A 111(3) . . . . ?
C36 C37 C42 C43A -69(3) . . . . ?
C36 C41 C44 C45A 78(3) . . . . ?
C40 C41 C44 C45A -101(3) . . . . ?
C36 C41 C44 C45 105.4(8) . . . . ?
C40 C41 C44 C45 -73.2(9) . . . . ?
N31 C32 C46 C47 -87.7(8) . . . . ?
C33 C32 C46 C47 96.6(7) . . . . ?
N35 C34 C48 C49 -103.0(7) . . . . ?
C33 C34 C48 C49 82.1(9) . . . . ?
N31 C32 C46A C47A 82(3) . . . . ?
C33 C32 C46A C47A -113(2) . . . . ?
N35 C34 C48A C49A 93.8(19) . . . . ?
C33 C34 C48A C49A -104.1(19) . . . . ?
C34 N35 C50 C51 94.4(5) . . . . ?
C34 N35 C50 C55 -90.3(5) . . . . ?
C55 C50 C51 C52 2.9(5) . . . . ?
N35 C50 C51 C52 178.2(3) . . . . ?
C55 C50 C51 C56 -178.9(3) . . . . ?
N35 C50 C51 C56 -3.7(5) . . . . ?
C50 C51 C52 C53 -1.8(6) . . . . ?
C56 C51 C52 C53 180.0(4) . . . . ?
C51 C52 C53 C54 -0.2(6) . . . . ?
C52 C53 C54 C55 1.1(6) . . . . ?
C53 C54 C55 C50 0.0(6) . . . . ?
C53 C54 C55 C58 -178.7(4) . . . . ?
C51 C50 C55 C54 -2.0(5) . . . . ?
N35 C50 C55 C54 -177.3(3) . . . . ?
C51 C50 C55 C58 176.6(4) . . . . ?
N35 C50 C55 C58 1.3(5) . . . . ?
C52 C51 C56 C57 -61.7(5) . . . . ?
C50 C51 C56 C57 120.2(4) . . . . ?
C54 C55 C58 C59 61.3(6) . . . . ?
C50 C55 C58 C59 -117.3(6) . . . . ?
C66 N61 C62 C63 174.4(4) . . . . ?
C66 N61 C62 C76A -27.8(12) . . . . ?
C66 N61 C62 C76 1.2(7) . . . . ?
N61 C62 C63 C64 -1.8(7) . . . . ?
C76A C62 C63 C64 -160.1(10) . . . . ?
C76 C62 C63 C64 171.3(6) . . . . ?
C80 N65 C64 C63 -172.0(6) . . . . ?
C80A N65 C64 C63 178.5(8) . . . . ?
C80A N65 C64 C78A 13.9(10) . . . . ?
C80 N65 C64 C78 -6.1(9) . . . . ?
C62 C63 C64 N65 1.4(6) . . . . ?
C62 C63 C64 C78A 164.9(7) . . . . ?
C62 C63 C64 C78 -165.6(6) . . . . ?
C62 N61 C66 C67 -87.3(5) . . . . ?
C62 N61 C66 C71 97.7(4) . . . . ?
C71 C66 C67 C68 -1.9(5) . . . . ?
N61 C66 C67 C68 -176.8(3) . . . . ?
C71 C66 C67 C72 177.2(4) . . . . ?
N61 C66 C67 C72 2.3(5) . . . . ?
C66 C67 C68 C69 0.9(6) . . . . ?
C72 C67 C68 C69 -178.2(4) . . . . ?
C67 C68 C69 C70 0.2(6) . . . . ?
C68 C69 C70 C71 -0.3(6) . . . . ?
C69 C70 C71 C66 -0.7(5) . . . . ?
C69 C70 C71 C74 177.3(3) . . . . ?
C67 C66 C71 C70 1.8(5) . . . . ?
N61 C66 C71 C70 176.6(3) . . . . ?
C67 C66 C71 C74 -176.1(3) . . . . ?
N61 C66 C71 C74 -1.3(5) . . . . ?
C68 C67 C72 C73A 102(4) . . . . ?
C66 C67 C72 C73A -77(4) . . . . ?
C68 C67 C72 C73 61.8(8) . . . . ?
C66 C67 C72 C73 -117.3(8) . . . . ?
C70 C71 C74 C75 -65.4(5) . . . . ?
C66 C71 C74 C75 112.4(4) . . . . ?
N61 C62 C76 C77 -95.8(6) . . . . ?
C63 C62 C76 C77 91.0(6) . . . . ?
N65 C64 C78 C79 79.3(9) . . . . ?
C63 C64 C78 C79 -114.4(7) . . . . ?
C64 N65 C80 C81 85.5(13) . . . . ?
C64 N65 C80 C85 -96.7(8) . . . . ?
C85 C80 C81 C82 0.0 . . . . ?
N65 C80 C81 C82 177.7(17) . . . . ?
C85 C80 C81 C86 177.1(15) . . . . ?
N65 C80 C81 C86 -5.2(16) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C86 C81 C82 C83 -177.0(16) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C83 C84 C85 C88 179.6(13) . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
N65 C80 C85 C84 -178.1(14) . . . . ?
C81 C80 C85 C88 -179.5(17) . . . . ?
N65 C80 C85 C88 2.4(16) . . . . ?
C82 C81 C86 C87 -55(2) . . . . ?
C80 C81 C86 C87 127.8(16) . . . . ?
C84 C85 C88 C89 83(2) . . . . ?
C80 C85 C88 C89 -97(2) . . . . ?
N61 C62 C76A C77A 105(2) . . . . ?
C63 C62 C76A C77A -96(2) . . . . ?
N65 C64 C78A C79A -108.9(11) . . . . ?
C63 C64 C78A C79A 87.1(12) . . . . ?
C64 N65 C80A C81A 87.2(11) . . . . ?
C64 N65 C80A C85A -100.8(14) . . . . ?
C85A C80A C81A C82A 0.0 . . . . ?
N65 C80A C81A C82A 173.0(17) . . . . ?
C85A C80A C81A C86A -169(2) . . . . ?
N65 C80A C81A C86A 4(2) . . . . ?
C80A C81A C82A C83A 0.0 . . . . ?
C86A C81A C82A C83A 170.1(18) . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
C83A C84A C85A C80A 0.0 . . . . ?
C83A C84A C85A C88A -175(3) . . . . ?
C81A C80A C85A C84A 0.0 . . . . ?
N65 C80A C85A C84A -171(2) . . . . ?
C81A C80A C85A C88A 176(2) . . . . ?
N65 C80A C85A C88A 4.8(18) . . . . ?
C82A C81A C86A C87A -56(3) . . . . ?
C80A C81A C86A C87A 113(2) . . . . ?
C84A C85A C88A C89A 14(5) . . . . ?
C80A C85A C88A C89A -161(3) . . . . ?
