 
data_AG15-3-3
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C26 H17 N' 
_chemical_formula_weight          343.40

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/n'
_space_group_name_Hall            '-P 2yn'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    9.7796(4)
_cell_length_b                    19.3772(9)
_cell_length_c                    18.4168(8)
_cell_angle_alpha                 90
_cell_angle_beta                  101.827(2)
_cell_angle_gamma                 90
_cell_volume                      3415.9(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used      9173
_cell_measurement_theta_min        2.45
_cell_measurement_theta_max       72.26
 
_exptl_crystal_description        prismatic
_exptl_crystal_colour             yellow
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.335          
_exptl_crystal_F_000              1440
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.120
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.070
_exptl_absorpt_coefficient_mu     0.591
_shelx_estimated_absorpt_T_min    0.933
_shelx_estimated_absorpt_T_max    0.960
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.9018
_exptl_absorpt_correction_T_max   0.9310
_exptl_absorpt_process_details    'SADABS Sheldrick 1996'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'rotating-anode X-ray tube'
_diffrn_measurement_device_type   'BrukerD8 goniometer'
_diffrn_measurement_method        'omega and phi scans'
_diffrn_detector_area_resol_mean  '10.24'
_diffrn_reflns_number             45118
_diffrn_reflns_av_unetI/netI      0.0163
_diffrn_reflns_av_R_equivalents   0.0290
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -23
_diffrn_reflns_limit_k_max        23
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.349
_diffrn_reflns_theta_max          72.441
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.995
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.995
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.995
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              6725
_reflns_number_gt                 5834
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement        'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction         'SAINT (Bruker AXS, 2004)'
_computing_structure_solution     'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material   'SHELXLE (Hübschle et al., 2011)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0492P)²+1.2326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          6725
_refine_ls_number_parameters      487
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0424
_refine_ls_R_factor_gt            0.0356
_refine_ls_wR_factor_ref          0.0976
_refine_ls_wR_factor_gt           0.0920
_refine_ls_goodness_of_fit_ref    1.022
_refine_ls_restrained_S_all       1.022
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
C1A C 0.23018(11) 0.42195(6) 0.22534(6) 0.0172(2) Uani 1 1 d . . . . .
C2A C 0.32813(11) 0.37119(6) 0.22451(6) 0.0177(2) Uani 1 1 d . . . . .
H2A H 0.3654 0.3456 0.2681 0.021 Uiso 1 1 calc R U . . .
C3A C 0.37218(11) 0.35785(6) 0.15741(6) 0.0175(2) Uani 1 1 d . . . . .
C4A C 0.47537(11) 0.30697(6) 0.15341(7) 0.0195(2) Uani 1 1 d . . . . .
H4A H 0.5165 0.2820 0.1968 0.023 Uiso 1 1 calc R U . . .
C5A C 0.51629(12) 0.29347(6) 0.08807(7) 0.0215(2) Uani 1 1 d . . . . .
H5A H 0.5850 0.2592 0.0865 0.026 Uiso 1 1 calc R U . . .
C6A C 0.45693(13) 0.33023(6) 0.02292(7) 0.0227(3) Uani 1 1 d . . . . .
H6A H 0.4849 0.3202 -0.0224 0.027 Uiso 1 1 calc R U . . .
C7A C 0.35921(12) 0.38031(6) 0.02508(7) 0.0214(2) Uani 1 1 d . . . . .
H7A H 0.3209 0.4051 -0.0189 0.026 Uiso 1 1 calc R U . . .
C8A C 0.31396(11) 0.39589(6) 0.09169(6) 0.0183(2) Uani 1 1 d . . . . .
C9A C 0.21386(12) 0.44780(6) 0.09499(6) 0.0184(2) Uani 1 1 d . . . . .
H9A H 0.1743 0.4732 0.0517 0.022 Uiso 1 1 calc R U . . .
C10A C 0.17368(11) 0.46153(6) 0.16076(6) 0.0173(2) Uani 1 1 d . . . . .
C11A C 0.08187(11) 0.50088(6) 0.25951(6) 0.0180(2) Uani 1 1 d . . . . .
C12A C 0.00103(12) 0.53913(6) 0.29723(7) 0.0194(2) Uani 1 1 d . . . . .
H12A H 0.0008 0.5298 0.3478 0.023 Uiso 1 1 calc R U . . .
C13A C -0.08180(11) 0.59270(6) 0.25902(7) 0.0188(2) Uani 1 1 d . . . . .
C14A C -0.16746(12) 0.63428(6) 0.29520(7) 0.0223(3) Uani 1 1 d . . . . .
H14A H -0.1709 0.6250 0.3455 0.027 Uiso 1 1 calc R U . . .
C15A C -0.24491(13) 0.68728(6) 0.25904(7) 0.0254(3) Uani 1 1 d . . . . .
H15A H -0.3024 0.7140 0.2840 0.030 Uiso 1 1 calc R U . . .
C16A C -0.23993(13) 0.70255(6) 0.18459(7) 0.0259(3) Uani 1 1 d . . . . .
H16A H -0.2923 0.7402 0.1601 0.031 Uiso 1 1 calc R U . . .
C17A C -0.15986(12) 0.66323(6) 0.14778(7) 0.0228(3) Uani 1 1 d . . . . .
H17A H -0.1572 0.6740 0.0977 0.027 Uiso 1 1 calc R U . . .
C18A C -0.08055(11) 0.60664(6) 0.18293(7) 0.0194(2) Uani 1 1 d . . . . .
C19A C 0.00021(12) 0.56430(6) 0.14519(7) 0.0194(2) Uani 1 1 d . . . . .
H19A H -0.0007 0.5720 0.0941 0.023 Uiso 1 1 calc R U . . .
C20A C 0.07988(11) 0.51213(6) 0.18265(6) 0.0177(2) Uani 1 1 d . . . . .
C21A C 0.20560(11) 0.42106(6) 0.35825(6) 0.0181(2) Uani 1 1 d . . . . .
C22A C 0.20276(12) 0.35062(6) 0.37204(7) 0.0205(2) Uani 1 1 d . . . . .
H22A H 0.1760 0.3192 0.3320 0.025 Uiso 1 1 calc R U . . .
C23A C 0.23909(12) 0.32610(7) 0.44434(7) 0.0249(3) Uani 1 1 d . . . . .
H23A H 0.2396 0.2778 0.4534 0.030 Uiso 1 1 calc R U . . .
C24A C 0.27467(13) 0.37164(7) 0.50334(7) 0.0285(3) Uani 1 1 d . . . . .
H24A H 0.3001 0.3548 0.5527 0.034 Uiso 1 1 calc R U . . .
C25A C 0.27267(13) 0.44200(7) 0.48956(7) 0.0280(3) Uani 1 1 d . . . . .
H25A H 0.2938 0.4735 0.5299 0.034 Uiso 1 1 calc R U . . .
C26A C 0.24013(12) 0.46694(6) 0.41738(7) 0.0232(3) Uani 1 1 d . . . . .
H26A H 0.2414 0.5152 0.4084 0.028 Uiso 1 1 calc R U . . .
N1A N 0.17248(10) 0.44595(5) 0.28438(5) 0.0187(2) Uani 1 1 d . . . . .
C1B C 0.74682(11) 0.41914(6) 0.23596(6) 0.0162(2) Uani 1 1 d . . . . .
C2B C 0.84167(11) 0.36780(6) 0.23157(6) 0.0168(2) Uani 1 1 d . . . . .
H2B H 0.8824 0.3416 0.2741 0.020 Uiso 1 1 calc R U . . .
C3B C 0.87729(11) 0.35486(6) 0.16209(6) 0.0166(2) Uani 1 1 d . . . . .
C4B C 0.97530(11) 0.30279(6) 0.15359(6) 0.0188(2) Uani 1 1 d . . . . .
H4B H 1.0197 0.2769 0.1956 0.023 Uiso 1 1 calc R U . . .
C5B C 1.00681(12) 0.28936(6) 0.08596(7) 0.0211(2) Uani 1 1 d . . . . .
H5B H 1.0724 0.2542 0.0816 0.025 Uiso 1 1 calc R U . . .
C6B C 0.94274(12) 0.32727(6) 0.02263(7) 0.0219(2) Uani 1 1 d . . . . .
H6B H 0.9644 0.3173 -0.0242 0.026 Uiso 1 1 calc R U . . .
C7B C 0.84939(12) 0.37844(6) 0.02891(6) 0.0202(2) Uani 1 1 d . . . . .
H7B H 0.8074 0.4040 -0.0139 0.024 Uiso 1 1 calc R U . . .
C8B C 0.81408(11) 0.39406(6) 0.09804(6) 0.0170(2) Uani 1 1 d . . . . .
C9B C 0.71750(12) 0.44664(6) 0.10513(6) 0.0175(2) Uani 1 1 d . . . . .
H9B H 0.6752 0.4731 0.0631 0.021 Uiso 1 1 calc R U . . .
C10B C 0.68498(11) 0.45943(6) 0.17291(6) 0.0162(2) Uani 1 1 d . . . . .
C11B C 0.59643(11) 0.49428(6) 0.27430(6) 0.0159(2) Uani 1 1 d . . . . .
C12B C 0.51884(11) 0.53177(6) 0.31464(6) 0.0173(2) Uani 1 1 d . . . . .
H12B H 0.5239 0.5223 0.3657 0.021 Uiso 1 1 calc R U . . .
C13B C 0.43115(11) 0.58484(6) 0.27825(6) 0.0171(2) Uani 1 1 d . . . . .
C14B C 0.34633(12) 0.62458(6) 0.31657(7) 0.0197(2) Uani 1 1 d . . . . .
H14B H 0.3521 0.6170 0.3681 0.024 Uiso 1 1 calc R U . . .
C15B C 0.25657(12) 0.67357(6) 0.28075(7) 0.0212(2) Uani 1 1 d . . . . .
H15B H 0.1992 0.6988 0.3072 0.025 Uiso 1 1 calc R U . . .
C16B C 0.24883(12) 0.68684(6) 0.20464(7) 0.0212(2) Uani 1 1 d . . . . .
H16B H 0.1854 0.7205 0.1798 0.025 Uiso 1 1 calc R U . . .
C17B C 0.33276(12) 0.65125(6) 0.16655(7) 0.0201(2) Uani 1 1 d . . . . .
H17B H 0.3295 0.6619 0.1159 0.024 Uiso 1 1 calc R U . . .
C18B C 0.42453(11) 0.59879(6) 0.20137(6) 0.0176(2) Uani 1 1 d . . . . .
C19B C 0.50664(11) 0.55935(6) 0.16188(6) 0.0177(2) Uani 1 1 d . . . . .
H19B H 0.5036 0.5685 0.1109 0.021 Uiso 1 1 calc R U . . .
C20B C 0.59071(11) 0.50789(6) 0.19737(6) 0.0163(2) Uani 1 1 d . . . . .
C21B C 0.71750(11) 0.40808(6) 0.36747(6) 0.0163(2) Uani 1 1 d . . . . .
C22B C 0.60685(12) 0.38658(6) 0.39882(6) 0.0196(2) Uani 1 1 d . . . . .
H22B H 0.5134 0.3950 0.3738 0.023 Uiso 1 1 calc R U . . .
C23B C 0.63295(13) 0.35282(7) 0.46665(7) 0.0251(3) Uani 1 1 d . . . . .
H23B H 0.5571 0.3386 0.4881 0.030 Uiso 1 1 calc R U . . .
C24B C 0.76887(13) 0.33967(7) 0.50339(7) 0.0275(3) Uani 1 1 d . . . . .
H24B H 0.7863 0.3156 0.5493 0.033 Uiso 1 1 calc R U . . .
C25B C 0.87900(13) 0.36186(7) 0.47256(7) 0.0254(3) Uani 1 1 d . . . . .
H25B H 0.9723 0.3533 0.4978 0.030 Uiso 1 1 calc R U . . .
C26B C 0.85415(12) 0.39646(6) 0.40520(6) 0.0202(2) Uani 1 1 d . . . . .
H26B H 0.9303 0.4122 0.3848 0.024 Uiso 1 1 calc R U . . .
N1B N 0.69175(10) 0.44076(5) 0.29687(5) 0.0173(2) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
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
C1A C2A 1.3753(16) . ?
C1A N1A 1.4030(14) . ?
C1A C10A 1.4278(16) . ?
C2A C3A 1.4134(16) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.4236(16) . ?
C3A C8A 1.4318(16) . ?
C4A C5A 1.3688(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.4136(17) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.3682(17) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.4194(16) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.4136(16) . ?
C9A C10A 1.3738(16) . ?
C9A H9A 0.9500 . ?
C10A C20A 1.4551(15) . ?
C11A C12A 1.3720(16) . ?
C11A N1A 1.4006(14) . ?
C11A C20A 1.4282(16) . ?
C12A C13A 1.4126(16) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.4226(16) . ?
C13A C18A 1.4295(17) . ?
C14A C15A 1.3657(17) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.4133(18) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.3678(17) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.4204(16) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.4160(16) . ?
C19A C20A 1.3728(16) . ?
C19A H19A 0.9500 . ?
C21A C22A 1.3896(16) . ?
C21A C26A 1.3926(16) . ?
C21A N1A 1.4170(14) . ?
C22A C23A 1.3896(17) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3876(19) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.386(2) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.3888(18) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C1B C2B 1.3737(16) . ?
C1B N1B 1.4042(14) . ?
C1B C10B 1.4268(15) . ?
C2B C3B 1.4157(16) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.4222(16) . ?
C3B C8B 1.4324(16) . ?
C4B C5B 1.3681(16) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.4117(17) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.3687(17) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.4186(16) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.4134(16) . ?
C9B C10B 1.3725(16) . ?
C9B H9B 0.9500 . ?
C10B C20B 1.4508(15) . ?
C11B C12B 1.3736(16) . ?
C11B N1B 1.3995(14) . ?
C11B C20B 1.4309(15) . ?
C12B C13B 1.4165(16) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.4210(16) . ?
C13B C18B 1.4298(16) . ?
C14B C15B 1.3673(17) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.4118(17) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.3702(17) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.4193(16) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.4134(16) . ?
C19B C20B 1.3700(16) . ?
C19B H19B 0.9500 . ?
C21B C22B 1.3906(16) . ?
C21B C26B 1.3924(16) . ?
C21B N1B 1.4215(14) . ?
C22B C23B 1.3867(16) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3860(17) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3850(18) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.3869(17) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
 
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
C2A C1A N1A 129.60(11) . . ?
C2A C1A C10A 121.76(10) . . ?
N1A C1A C10A 108.61(10) . . ?
C1A C2A C3A 118.58(10) . . ?
C1A C2A H2A 120.7 . . ?
C3A C2A H2A 120.7 . . ?
C2A C3A C4A 121.21(11) . . ?
C2A C3A C8A 120.36(10) . . ?
C4A C3A C8A 118.43(10) . . ?
C5A C4A C3A 121.05(11) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C4A C5A C6A 120.44(11) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C7A C6A C5A 120.03(11) . . ?
C7A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C6A C7A C8A 121.29(11) . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A H7A 119.4 . . ?
C9A C8A C7A 122.00(11) . . ?
C9A C8A C3A 119.26(10) . . ?
C7A C8A C3A 118.73(10) . . ?
C10A C9A C8A 120.09(11) . . ?
C10A C9A H9A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C9A C10A C1A 119.91(10) . . ?
C9A C10A C20A 133.26(11) . . ?
C1A C10A C20A 106.82(10) . . ?
C12A C11A N1A 129.54(11) . . ?
C12A C11A C20A 121.81(11) . . ?
N1A C11A C20A 108.62(10) . . ?
C11A C12A C13A 118.41(11) . . ?
C11A C12A H12A 120.8 . . ?
C13A C12A H12A 120.8 . . ?
C12A C13A C14A 121.02(11) . . ?
C12A C13A C18A 120.52(10) . . ?
C14A C13A C18A 118.45(11) . . ?
C15A C14A C13A 121.22(12) . . ?
C15A C14A H14A 119.4 . . ?
C13A C14A H14A 119.4 . . ?
C14A C15A C16A 120.31(11) . . ?
C14A C15A H15A 119.8 . . ?
C16A C15A H15A 119.8 . . ?
C17A C16A C15A 120.09(11) . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 121.24(12) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C19A C18A C17A 122.07(11) . . ?
C19A C18A C13A 119.31(10) . . ?
C17A C18A C13A 118.62(11) . . ?
C20A C19A C18A 119.74(11) . . ?
C20A C19A H19A 120.1 . . ?
C18A C19A H19A 120.1 . . ?
C19A C20A C11A 120.10(10) . . ?
C19A C20A C10A 133.00(11) . . ?
C11A C20A C10A 106.89(10) . . ?
C22A C21A C26A 119.66(11) . . ?
C22A C21A N1A 120.04(10) . . ?
C26A C21A N1A 120.30(11) . . ?
C21A C22A C23A 120.01(11) . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.45(12) . . ?
C24A C23A H23A 119.8 . . ?
C22A C23A H23A 119.8 . . ?
C25A C24A C23A 119.35(12) . . ?
C25A C24A H24A 120.3 . . ?
C23A C24A H24A 120.3 . . ?
C24A C25A C26A 120.62(12) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A C21A 119.84(12) . . ?
C25A C26A H26A 120.1 . . ?
C21A C26A H26A 120.1 . . ?
C11A N1A C1A 109.05(9) . . ?
C11A N1A C21A 125.27(9) . . ?
C1A N1A C21A 125.61(9) . . ?
C2B C1B N1B 129.59(10) . . ?
C2B C1B C10B 121.81(10) . . ?
N1B C1B C10B 108.59(9) . . ?
C1B C2B C3B 118.40(10) . . ?
C1B C2B H2B 120.8 . . ?
C3B C2B H2B 120.8 . . ?
C2B C3B C4B 121.43(10) . . ?
C2B C3B C8B 120.38(10) . . ?
C4B C3B C8B 118.19(10) . . ?
C5B C4B C3B 121.19(11) . . ?
C5B C4B H4B 119.4 . . ?
C3B C4B H4B 119.4 . . ?
C4B C5B C6B 120.57(11) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B H5B 119.7 . . ?
C7B C6B C5B 119.87(11) . . ?
C7B C6B H6B 120.1 . . ?
C5B C6B H6B 120.1 . . ?
C6B C7B C8B 121.31(11) . . ?
C6B C7B H7B 119.3 . . ?
C8B C7B H7B 119.3 . . ?
C9B C8B C7B 121.79(10) . . ?
C9B C8B C3B 119.35(10) . . ?
C7B C8B C3B 118.86(10) . . ?
C10B C9B C8B 119.86(10) . . ?
C10B C9B H9B 120.1 . . ?
C8B C9B H9B 120.1 . . ?
C9B C10B C1B 120.18(10) . . ?
C9B C10B C20B 132.82(10) . . ?
C1B C10B C20B 106.97(9) . . ?
C12B C11B N1B 129.75(10) . . ?
C12B C11B C20B 121.62(10) . . ?
N1B C11B C20B 108.61(9) . . ?
C11B C12B C13B 118.42(10) . . ?
C11B C12B H12B 120.8 . . ?
C13B C12B H12B 120.8 . . ?
C12B C13B C14B 121.12(10) . . ?
C12B C13B C18B 120.39(10) . . ?
C14B C13B C18B 118.48(10) . . ?
C15B C14B C13B 121.26(11) . . ?
C15B C14B H14B 119.4 . . ?
C13B C14B H14B 119.4 . . ?
C14B C15B C16B 120.26(11) . . ?
C14B C15B H15B 119.9 . . ?
C16B C15B H15B 119.9 . . ?
C17B C16B C15B 120.06(11) . . ?
C17B C16B H16B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C18B 121.25(11) . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B H17B 119.4 . . ?
C19B C18B C17B 121.88(11) . . ?
C19B C18B C13B 119.49(10) . . ?
C17B C18B C13B 118.62(10) . . ?
C20B C19B C18B 119.78(10) . . ?
C20B C19B H19B 120.1 . . ?
C18B C19B H19B 120.1 . . ?
C19B C20B C11B 120.29(10) . . ?
C19B C20B C10B 132.87(10) . . ?
C11B C20B C10B 106.84(9) . . ?
C22B C21B C26B 119.56(10) . . ?
C22B C21B N1B 120.40(10) . . ?
C26B C21B N1B 120.03(10) . . ?
C23B C22B C21B 120.00(11) . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C24B C23B C22B 120.50(11) . . ?
C24B C23B H23B 119.7 . . ?
C22B C23B H23B 119.7 . . ?
C25B C24B C23B 119.42(11) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 120.56(11) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
C25B C26B C21B 119.92(11) . . ?
C25B C26B H26B 120.0 . . ?
C21B C26B H26B 120.0 . . ?
C11B N1B C1B 108.97(9) . . ?
C11B N1B C21B 125.74(9) . . ?
C1B N1B C21B 124.94(9) . . ?
 
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
N1A C1A C2A C3A -178.32(10) . . . . ?
C10A C1A C2A C3A -0.64(16) . . . . ?
C1A C2A C3A C4A 178.68(10) . . . . ?
C1A C2A C3A C8A -0.95(16) . . . . ?
C2A C3A C4A C5A 179.02(10) . . . . ?
C8A C3A C4A C5A -1.35(16) . . . . ?
C3A C4A C5A C6A 0.27(17) . . . . ?
C4A C5A C6A C7A 0.85(18) . . . . ?
C5A C6A C7A C8A -0.85(18) . . . . ?
C6A C7A C8A C9A 179.53(11) . . . . ?
C6A C7A C8A C3A -0.26(17) . . . . ?
C2A C3A C8A C9A 1.17(16) . . . . ?
C4A C3A C8A C9A -178.46(10) . . . . ?
C2A C3A C8A C7A -179.03(10) . . . . ?
C4A C3A C8A C7A 1.33(15) . . . . ?
C7A C8A C9A C10A -179.56(10) . . . . ?
C3A C8A C9A C10A 0.23(16) . . . . ?
C8A C9A C10A C1A -1.79(16) . . . . ?
C8A C9A C10A C20A 177.14(11) . . . . ?
C2A C1A C10A C9A 2.04(16) . . . . ?
N1A C1A C10A C9A -179.84(10) . . . . ?
C2A C1A C10A C20A -177.14(10) . . . . ?
N1A C1A C10A C20A 0.97(12) . . . . ?
N1A C11A C12A C13A 179.67(11) . . . . ?
C20A C11A C12A C13A -2.50(16) . . . . ?
C11A C12A C13A C14A -179.80(10) . . . . ?
C11A C12A C13A C18A -0.24(16) . . . . ?
C12A C13A C14A C15A 178.27(11) . . . . ?
C18A C13A C14A C15A -1.30(17) . . . . ?
C13A C14A C15A C16A -0.86(18) . . . . ?
C14A C15A C16A C17A 1.52(18) . . . . ?
C15A C16A C17A C18A 0.03(18) . . . . ?
C16A C17A C18A C19A 178.41(11) . . . . ?
C16A C17A C18A C13A -2.18(17) . . . . ?
C12A C13A C18A C19A 2.62(16) . . . . ?
C14A C13A C18A C19A -177.80(10) . . . . ?
C12A C13A C18A C17A -176.80(10) . . . . ?
C14A C13A C18A C17A 2.77(16) . . . . ?
C17A C18A C19A C20A 177.12(11) . . . . ?
C13A C18A C19A C20A -2.29(16) . . . . ?
C18A C19A C20A C11A -0.36(16) . . . . ?
C18A C19A C20A C10A -178.93(11) . . . . ?
C12A C11A C20A C19A 2.86(17) . . . . ?
N1A C11A C20A C19A -178.90(10) . . . . ?
C12A C11A C20A C10A -178.24(10) . . . . ?
N1A C11A C20A C10A 0.00(12) . . . . ?
C9A C10A C20A C19A -0.9(2) . . . . ?
C1A C10A C20A C19A 178.11(12) . . . . ?
C9A C10A C20A C11A -179.62(12) . . . . ?
C1A C10A C20A C11A -0.59(12) . . . . ?
C26A C21A C22A C23A -2.28(16) . . . . ?
N1A C21A C22A C23A 178.17(10) . . . . ?
C21A C22A C23A C24A 1.76(17) . . . . ?
C22A C23A C24A C25A 0.47(18) . . . . ?
C23A C24A C25A C26A -2.19(19) . . . . ?
C24A C25A C26A C21A 1.68(18) . . . . ?
C22A C21A C26A C25A 0.57(17) . . . . ?
N1A C21A C26A C25A -179.88(11) . . . . ?
C12A C11A N1A C1A 178.67(11) . . . . ?
C20A C11A N1A C1A 0.61(12) . . . . ?
C12A C11A N1A C21A -4.23(18) . . . . ?
C20A C11A N1A C21A 177.71(10) . . . . ?
C2A C1A N1A C11A 176.93(11) . . . . ?
C10A C1A N1A C11A -0.99(12) . . . . ?
C2A C1A N1A C21A -0.16(19) . . . . ?
C10A C1A N1A C21A -178.08(10) . . . . ?
C22A C21A N1A C11A 133.02(12) . . . . ?
C26A C21A N1A C11A -46.53(16) . . . . ?
C22A C21A N1A C1A -50.35(15) . . . . ?
C26A C21A N1A C1A 130.10(12) . . . . ?
N1B C1B C2B C3B 178.14(10) . . . . ?
C10B C1B C2B C3B -0.41(16) . . . . ?
C1B C2B C3B C4B 179.63(10) . . . . ?
C1B C2B C3B C8B -0.75(16) . . . . ?
C2B C3B C4B C5B 178.40(10) . . . . ?
C8B C3B C4B C5B -1.23(16) . . . . ?
C3B C4B C5B C6B 0.21(17) . . . . ?
C4B C5B C6B C7B 0.72(17) . . . . ?
C5B C6B C7B C8B -0.60(17) . . . . ?
C6B C7B C8B C9B -179.80(11) . . . . ?
C6B C7B C8B C3B -0.43(16) . . . . ?
C2B C3B C8B C9B 1.07(16) . . . . ?
C4B C3B C8B C9B -179.29(10) . . . . ?
C2B C3B C8B C7B -178.31(10) . . . . ?
C4B C3B C8B C7B 1.32(15) . . . . ?
C7B C8B C9B C10B 179.15(10) . . . . ?
C3B C8B C9B C10B -0.22(16) . . . . ?
C8B C9B C10B C1B -0.92(16) . . . . ?
C8B C9B C10B C20B -178.93(11) . . . . ?
C2B C1B C10B C9B 1.27(16) . . . . ?
N1B C1B C10B C9B -177.55(10) . . . . ?
C2B C1B C10B C20B 179.75(10) . . . . ?
N1B C1B C10B C20B 0.93(12) . . . . ?
N1B C11B C12B C13B 178.69(10) . . . . ?
C20B C11B C12B C13B 0.25(16) . . . . ?
C11B C12B C13B C14B 178.81(10) . . . . ?
C11B C12B C13B C18B -0.16(16) . . . . ?
C12B C13B C14B C15B -176.80(11) . . . . ?
C18B C13B C14B C15B 2.19(16) . . . . ?
C13B C14B C15B C16B -1.51(17) . . . . ?
C14B C15B C16B C17B -0.88(17) . . . . ?
C15B C16B C17B C18B 2.56(17) . . . . ?
C16B C17B C18B C19B 176.84(11) . . . . ?
C16B C17B C18B C13B -1.82(16) . . . . ?
C12B C13B C18B C19B -0.23(16) . . . . ?
C14B C13B C18B C19B -179.22(10) . . . . ?
C12B C13B C18B C17B 178.46(10) . . . . ?
C14B C13B C18B C17B -0.53(15) . . . . ?
C17B C18B C19B C20B -178.11(10) . . . . ?
C13B C18B C19B C20B 0.53(16) . . . . ?
C18B C19B C20B C11B -0.45(16) . . . . ?
C18B C19B C20B C10B 179.91(11) . . . . ?
C12B C11B C20B C19B 0.06(16) . . . . ?
N1B C11B C20B C19B -178.68(10) . . . . ?
C12B C11B C20B C10B 179.78(10) . . . . ?
N1B C11B C20B C10B 1.05(12) . . . . ?
C9B C10B C20B C19B -3.3(2) . . . . ?
C1B C10B C20B C19B 178.47(12) . . . . ?
C9B C10B C20B C11B 177.00(12) . . . . ?
C1B C10B C20B C11B -1.20(12) . . . . ?
C26B C21B C22B C23B -1.04(17) . . . . ?
N1B C21B C22B C23B 177.99(11) . . . . ?
C21B C22B C23B C24B -0.59(19) . . . . ?
C22B C23B C24B C25B 1.4(2) . . . . ?
C23B C24B C25B C26B -0.6(2) . . . . ?
C24B C25B C26B C21B -1.07(19) . . . . ?
C22B C21B C26B C25B 1.86(17) . . . . ?
N1B C21B C26B C25B -177.17(11) . . . . ?
C12B C11B N1B C1B -179.08(11) . . . . ?
C20B C11B N1B C1B -0.49(12) . . . . ?
C12B C11B N1B C21B 7.43(18) . . . . ?
C20B C11B N1B C21B -173.97(10) . . . . ?
C2B C1B N1B C11B -178.98(11) . . . . ?
C10B C1B N1B C11B -0.29(12) . . . . ?
C2B C1B N1B C21B -5.43(18) . . . . ?
C10B C1B N1B C21B 173.27(10) . . . . ?
C22B C21B N1B C11B 46.94(16) . . . . ?
C26B C21B N1B C11B -134.03(11) . . . . ?
C22B C21B N1B C1B -125.54(12) . . . . ?
C26B C21B N1B C1B 53.48(15) . . . . ?
 
_refine_diff_density_max    0.212
_refine_diff_density_min   -0.239
_refine_diff_density_rms    0.040



