
data_AB1622

_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C41 H34 N2'
_chemical_formula_sum
 'C41 H34 N2'
_chemical_formula_weight          554.70

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system       orthorhombic
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'

_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, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'

_cell_length_a                    18.7174(5)
_cell_length_b                    12.0319(4)
_cell_length_c                    26.3744(7)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      5939.6(3)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     3595
_cell_measurement_theta_min       2.7410
_cell_measurement_theta_max       27.7570

_exptl_crystal_description        blocks
_exptl_crystal_colour             'Pale yellow'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.241
_exptl_crystal_F_000              2352
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.55
_exptl_crystal_size_mid           0.29
_exptl_crystal_size_min           0.28
_exptl_absorpt_coefficient_mu     0.072
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_correction_T_min   0.979
_exptl_absorpt_correction_T_max   0.986
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type   'Agilent Xcalibur 3 E'
_diffrn_measurement_method        'omega scans'
_diffrn_detector_area_resol_mean  16.0382
_diffrn_reflns_number             13823
_diffrn_reflns_av_unetI/netI      0.0402
_diffrn_reflns_av_R_equivalents   0.0221
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -35
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          2.864
_diffrn_reflns_theta_max          28.296
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.832
_diffrn_measured_fraction_theta_full  0.991
_diffrn_reflns_Laue_measured_fraction_max    0.832
_diffrn_reflns_Laue_measured_fraction_full   0.991
_diffrn_reflns_point_group_measured_fraction_max   0.832
_diffrn_reflns_point_group_measured_fraction_full  0.991
_reflns_number_total              6138
_reflns_number_gt                 4594
_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        'CrysAlisPro, Rigaku OD'
_computing_cell_refinement        'CrysAlisPro, Rigaku OD'
_computing_data_reduction         'CrysAlisPro, Rigaku OD'
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0371P)²+1.4422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0020(2)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          6138
_refine_ls_number_parameters      397
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0674
_refine_ls_R_factor_gt            0.0439
_refine_ls_wR_factor_ref          0.0992
_refine_ls_wR_factor_gt           0.0887
_refine_ls_goodness_of_fit_ref    1.026
_refine_ls_restrained_S_all       1.026
_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
N1 N 0.69259(6) 0.53742(11) 0.12932(4) 0.0244(3) Uani 1 1 d D . . . .
H1 H 0.6993(7) 0.5611(7) 0.16135(11) 0.036(5) Uiso 1 1 d D . . . .
C2 C 0.62641(8) 0.48833(12) 0.12003(5) 0.0220(3) Uani 1 1 d . . . . .
C3 C 0.57896(8) 0.46264(12) 0.16008(5) 0.0221(3) Uani 1 1 d . . . . .
C4 C 0.51538(8) 0.40784(12) 0.14912(5) 0.0245(3) Uani 1 1 d . . . . .
H4A H 0.4844 0.3885 0.1763 0.029 Uiso 1 1 calc R U . . .
C5 C 0.49533(8) 0.38021(13) 0.09970(5) 0.0254(3) Uani 1 1 d . . . . .
C6 C 0.54221(8) 0.40928(13) 0.06096(5) 0.0275(4) Uani 1 1 d . . . . .
H6A H 0.5294 0.3924 0.0270 0.033 Uiso 1 1 calc R U . . .
C7 C 0.60687(8) 0.46193(12) 0.06999(5) 0.0247(3) Uani 1 1 d . . . . .
C8 C 0.65382(8) 0.49556(14) 0.02568(5) 0.0307(4) Uani 1 1 d . . . . .
H8A H 0.6295 0.5551 0.0063 0.037 Uiso 1 1 calc R U . . .
H8B H 0.6597 0.4310 0.0028 0.037 Uiso 1 1 calc R U . . .
C9 C 0.72755(8) 0.53666(14) 0.04176(6) 0.0296(4) Uani 1 1 d . . . . .
H9A H 0.7591 0.4720 0.0477 0.036 Uiso 1 1 calc R U . . .
H9B H 0.7485 0.5814 0.0140 0.036 Uiso 1 1 calc R U . . .
C10 C 0.72433(8) 0.60675(13) 0.08966(5) 0.0244(3) Uani 1 1 d . . . . .
C11 C 0.79809(8) 0.64472(14) 0.10624(6) 0.0288(4) Uani 1 1 d . . . . .
H11A H 0.8199 0.6897 0.0789 0.035 Uiso 1 1 calc R U . . .
H11B H 0.8288 0.5789 0.1119 0.035 Uiso 1 1 calc R U . . .
C12 C 0.79493(8) 0.71350(13) 0.15470(6) 0.0286(4) Uani 1 1 d . . . . .
H12A H 0.7971 0.6628 0.1842 0.034 Uiso 1 1 calc R U . . .
H12B H 0.8374 0.7624 0.1561 0.034 Uiso 1 1 calc R U . . .
C13 C 0.72827(7) 0.78466(12) 0.15894(5) 0.0228(3) Uani 1 1 d . . . . .
C14 C 0.72071(8) 0.85411(13) 0.20035(5) 0.0248(3) Uani 1 1 d . . . . .
H14A H 0.7572 0.8545 0.2254 0.030 Uiso 1 1 calc R U . . .
C15 C 0.66178(7) 0.92365(13) 0.20684(5) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.60786(7) 0.91563(13) 0.17047(5) 0.0242(3) Uani 1 1 d . . . . .
H16A H 0.5669 0.9616 0.1739 0.029 Uiso 1 1 calc R U . . .
C17 C 0.61168(7) 0.84320(12) 0.12947(5) 0.0226(3) Uani 1 1 d . . . . .
C18 C 0.67371(7) 0.77839(12) 0.12274(5) 0.0219(3) Uani 1 1 d . . . . .
N19 N 0.68248(6) 0.70869(10) 0.08052(4) 0.0247(3) Uani 1 1 d D . . . .
H19 H 0.64192(18) 0.6978(11) 0.0629(2) 0.034(5) Uiso 1 1 d D . . . .
C20 C 0.59128(7) 0.49744(13) 0.21373(5) 0.0227(3) Uani 1 1 d . . . . .
C21 C 0.59940(7) 0.60956(13) 0.22646(6) 0.0263(3) Uani 1 1 d . . . . .
H21A H 0.6036 0.6635 0.2003 0.032 Uiso 1 1 calc R U . . .
C22 C 0.60141(8) 0.64286(15) 0.27671(6) 0.0317(4) Uani 1 1 d . . . . .
H22A H 0.6067 0.7194 0.2848 0.038 Uiso 1 1 calc R U . . .
C23 C 0.59570(8) 0.56516(15) 0.31532(6) 0.0343(4) Uani 1 1 d . . . . .
H23A H 0.5964 0.5882 0.3498 0.041 Uiso 1 1 calc R U . . .
C24 C 0.58907(8) 0.45388(15) 0.30328(6) 0.0327(4) Uani 1 1 d . . . . .
H24A H 0.5859 0.4002 0.3296 0.039 Uiso 1 1 calc R U . . .
C25 C 0.58692(8) 0.41992(14) 0.25301(5) 0.0271(3) Uani 1 1 d . . . . .
H25A H 0.5824 0.3431 0.2452 0.033 Uiso 1 1 calc R U . . .
C26 C 0.42491(8) 0.32883(13) 0.08875(5) 0.0268(3) Uani 1 1 d . . . . .
C27 C 0.41760(9) 0.24655(14) 0.05180(6) 0.0316(4) Uani 1 1 d . . . . .
H27A H 0.4585 0.2210 0.0340 0.038 Uiso 1 1 calc R U . . .
C28 C 0.35107(9) 0.20181(15) 0.04087(6) 0.0371(4) Uani 1 1 d . . . . .
H28A H 0.3468 0.1457 0.0157 0.045 Uiso 1 1 calc R U . . .
C29 C 0.29118(9) 0.23818(16) 0.06630(6) 0.0406(4) Uani 1 1 d . . . . .
H29A H 0.2457 0.2072 0.0588 0.049 Uiso 1 1 calc R U . . .
C30 C 0.29761(9) 0.31992(16) 0.10278(7) 0.0416(4) Uani 1 1 d . . . . .
H30A H 0.2564 0.3456 0.1202 0.050 Uiso 1 1 calc R U . . .
C31 C 0.36393(9) 0.36468(15) 0.11403(6) 0.0335(4) Uani 1 1 d . . . . .
H31A H 0.3678 0.4206 0.1393 0.040 Uiso 1 1 calc R U . . .
C32 C 0.65756(8) 1.00405(13) 0.24957(5) 0.0246(3) Uani 1 1 d . . . . .
C33 C 0.71817(8) 1.03370(14) 0.27707(6) 0.0328(4) Uani 1 1 d . . . . .
H33A H 0.7626 0.9996 0.2692 0.039 Uiso 1 1 calc R U . . .
C34 C 0.71530(9) 1.11140(15) 0.31556(6) 0.0380(4) Uani 1 1 d . . . . .
H34A H 0.7575 1.1299 0.3337 0.046 Uiso 1 1 calc R U . . .
C35 C 0.65163(9) 1.16229(15) 0.32783(6) 0.0348(4) Uani 1 1 d . . . . .
H35A H 0.6497 1.2158 0.3543 0.042 Uiso 1 1 calc R U . . .
C36 C 0.59086(8) 1.13455(14) 0.30123(6) 0.0320(4) Uani 1 1 d . . . . .
H36A H 0.5467 1.1691 0.3095 0.038 Uiso 1 1 calc R U . . .
C37 C 0.59352(8) 1.05667(13) 0.26258(6) 0.0281(4) Uani 1 1 d . . . . .
H37A H 0.5511 1.0387 0.2446 0.034 Uiso 1 1 calc R U . . .
C38 C 0.54766(7) 0.83309(13) 0.09607(5) 0.0233(3) Uani 1 1 d . . . . .
C39 C 0.51713(8) 0.92605(14) 0.07348(6) 0.0307(4) Uani 1 1 d . . . . .
H39A H 0.5400 0.9963 0.0765 0.037 Uiso 1 1 calc R U . . .
C40 C 0.45358(9) 0.91734(16) 0.04655(6) 0.0391(4) Uani 1 1 d . . . . .
H40A H 0.4333 0.9816 0.0314 0.047 Uiso 1 1 calc R U . . .
C41 C 0.41973(9) 0.81584(16) 0.04171(6) 0.0380(4) Uani 1 1 d . . . . .
H41A H 0.3763 0.8101 0.0233 0.046 Uiso 1 1 calc R U . . .
C42 C 0.44947(8) 0.72301(15) 0.06379(5) 0.0325(4) Uani 1 1 d . . . . .
H42A H 0.4264 0.6531 0.0606 0.039 Uiso 1 1 calc R U . . .
C43 C 0.51285(8) 0.73099(13) 0.09064(5) 0.0270(3) Uani 1 1 d . . . . .
H43A H 0.5329 0.6663 0.1056 0.032 Uiso 1 1 calc R U . . .


_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
N1 C2 1.3940(18) . ?
N1 C10 1.4640(18) . ?
C2 C7 1.4058(19) . ?
C2 C3 1.4142(19) . ?
C3 C4 1.391(2) . ?
C3 C20 1.4936(19) . ?
C4 C5 1.397(2) . ?
C5 C6 1.392(2) . ?
C5 C26 1.484(2) . ?
C6 C7 1.387(2) . ?
C7 C8 1.517(2) . ?
C8 C9 1.526(2) . ?
C9 C10 1.520(2) . ?
C10 N19 1.4752(19) . ?
C10 C11 1.519(2) . ?
C11 C12 1.524(2) . ?
C12 C13 1.517(2) . ?
C13 C14 1.382(2) . ?
C13 C18 1.400(2) . ?
C14 C15 1.395(2) . ?
C15 C16 1.3958(19) . ?
C15 C32 1.487(2) . ?
C16 C17 1.391(2) . ?
C17 C18 1.410(2) . ?
C17 C38 1.492(2) . ?
C18 N19 1.4034(18) . ?
C20 C25 1.396(2) . ?
C20 C21 1.398(2) . ?
C21 C22 1.385(2) . ?
C22 C23 1.387(2) . ?
C23 C24 1.382(2) . ?
C24 C25 1.388(2) . ?
C26 C31 1.390(2) . ?
C26 C27 1.396(2) . ?
C27 C28 1.387(2) . ?
C28 C29 1.378(2) . ?
C29 C30 1.381(3) . ?
C30 C31 1.385(2) . ?
C32 C33 1.393(2) . ?
C32 C37 1.398(2) . ?
C33 C34 1.381(2) . ?
C34 C35 1.378(2) . ?
C35 C36 1.378(2) . ?
C36 C37 1.386(2) . ?
C38 C39 1.390(2) . ?
C38 C43 1.398(2) . ?
C39 C40 1.389(2) . ?
C40 C41 1.382(2) . ?
C41 C42 1.377(2) . ?
C42 C43 1.385(2) . ?

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 C10 118.45(11) . . ?
N1 C2 C7 119.46(12) . . ?
N1 C2 C3 121.29(12) . . ?
C7 C2 C3 119.24(13) . . ?
C4 C3 C2 119.06(13) . . ?
C4 C3 C20 117.51(12) . . ?
C2 C3 C20 123.32(13) . . ?
C3 C4 C5 122.46(13) . . ?
C6 C5 C4 117.14(13) . . ?
C6 C5 C26 121.46(13) . . ?
C4 C5 C26 121.29(13) . . ?
C7 C6 C5 122.62(13) . . ?
C6 C7 C2 119.45(13) . . ?
C6 C7 C8 119.67(13) . . ?
C2 C7 C8 120.81(13) . . ?
C7 C8 C9 113.34(12) . . ?
C10 C9 C8 112.01(12) . . ?
N1 C10 N19 112.02(11) . . ?
N1 C10 C11 109.55(12) . . ?
N19 C10 C11 106.24(12) . . ?
N1 C10 C9 107.09(12) . . ?
N19 C10 C9 110.28(12) . . ?
C11 C10 C9 111.73(12) . . ?
C10 C11 C12 111.70(12) . . ?
C13 C12 C11 113.59(12) . . ?
C14 C13 C18 119.78(13) . . ?
C14 C13 C12 118.91(13) . . ?
C18 C13 C12 121.28(13) . . ?
C13 C14 C15 122.72(13) . . ?
C14 C15 C16 116.48(13) . . ?
C14 C15 C32 121.68(13) . . ?
C16 C15 C32 121.82(13) . . ?
C17 C16 C15 122.72(13) . . ?
C16 C17 C18 119.13(13) . . ?
C16 C17 C38 117.96(13) . . ?
C18 C17 C38 122.82(13) . . ?
C13 C18 N19 119.20(13) . . ?
C13 C18 C17 119.02(13) . . ?
N19 C18 C17 121.78(12) . . ?
C18 N19 C10 115.43(11) . . ?
C25 C20 C21 118.21(13) . . ?
C25 C20 C3 120.44(14) . . ?
C21 C20 C3 120.97(13) . . ?
C22 C21 C20 120.77(14) . . ?
C21 C22 C23 120.37(16) . . ?
C24 C23 C22 119.43(14) . . ?
C23 C24 C25 120.50(15) . . ?
C24 C25 C20 120.69(16) . . ?
C31 C26 C27 118.31(14) . . ?
C31 C26 C5 120.43(14) . . ?
C27 C26 C5 121.22(14) . . ?
C28 C27 C26 120.56(15) . . ?
C29 C28 C27 120.41(16) . . ?
C28 C29 C30 119.63(15) . . ?
C29 C30 C31 120.28(16) . . ?
C30 C31 C26 120.82(16) . . ?
C33 C32 C37 117.04(14) . . ?
C33 C32 C15 121.18(13) . . ?
C37 C32 C15 121.73(13) . . ?
C34 C33 C32 121.62(14) . . ?
C35 C34 C33 120.46(15) . . ?
C36 C35 C34 119.13(15) . . ?
C35 C36 C37 120.59(15) . . ?
C36 C37 C32 121.16(14) . . ?
C39 C38 C43 118.14(14) . . ?
C39 C38 C17 121.17(14) . . ?
C43 C38 C17 120.42(13) . . ?
C40 C39 C38 120.69(16) . . ?
C41 C40 C39 120.44(16) . . ?
C42 C41 C40 119.49(15) . . ?
C41 C42 C43 120.42(16) . . ?
C42 C43 C38 120.83(15) . . ?

_refine_diff_density_max    0.204
_refine_diff_density_min   -0.171
_refine_diff_density_rms    0.038



#===END
