data_AB1622
_audit_creation_date               2024-12-13
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Kleemiss, F., Dolomanov, O.V., Bodensteiner, M., Peyerimhoff, N., Midgley, L.,
Bourhis, L.J., Genoni, A., Malaspina, L.A., Jayatilaka, D., Spencer, J.L.,
White, F., Grundkoetter-Stock, B., Steinhauer, S., Lentz, D., Puschmann, H.,
Grabowsky, S. (2021), Chem. Sci., 12, 1675-1692.
;
_chemical_formula_moiety           'C41 H34 N2'
_chemical_formula_sum              'C41 H34 N2'
_chemical_formula_weight           554.740
_chemical_oxdiff_formula           'C41 H34 N2'
_chemical_oxdiff_usercomment       JAT146
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 C 0.00313 0.00162 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 N 0.00612 0.00332 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 x+1/2,-y+1/2,-z
 3 -x,y+1/2,-z+1/2
 4 -x+1/2,-y,z+1/2
 5 -x,-y,-z
 6 -x-1/2,y-1/2,z
 7 x,-y-1/2,z-1/2
 8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number        61
_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_reflns_used      3595
_cell_measurement_temperature      172.95(10)
_cell_measurement_theta_max        27.7570
_cell_measurement_theta_min        2.7410
_exptl_absorpt_coefficient_mu      0.072
_exptl_absorpt_correction_T_max    0.986
_exptl_absorpt_correction_T_min    0.979
_exptl_absorpt_correction_type     analytical
_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_crystal_colour              'pale yellow'
_exptl_crystal_colour_modifier     pale
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.241
_exptl_crystal_description         blocks
_exptl_crystal_F_000               2353.235
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -3 -5 1 0.1033
 0 0 1 0.1506
 0 0 -1 0.1256
 1 1 1 0.1101
 -1 1 1 0.1928
 1 -1 -1 0.1928
 -1 0 -2 0.2173
 1 0 2 0.1663
 -1 0 2 0.2144
 1 0 -2 0.1424
 -1 1 -1 0.2292
 1 -1 1 0.1552
 -1 0 0 0.2923
 2 2 -3 0.1781

_exptl_crystal_size_max            0.553
_exptl_crystal_size_mid            0.293
_exptl_crystal_size_min            0.276
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -3.0000 -5.0000 1.0000 -0.1604 0.2737 0.0008
 0.0000 -0.0000 1.0000 -0.0231 -0.0109 0.0085
 -0.0000 0.0000 -1.0000 0.0231 0.0109 -0.0085
 1.0000 1.0000 1.0000 0.0029 -0.0749 -0.0033
 -1.0000 1.0000 1.0000 0.0103 -0.0393 0.0631
 1.0000 -1.0000 -1.0000 -0.0103 0.0393 -0.0631
 -1.0000 0.0000 -2.0000 0.0499 0.0396 0.0163
 1.0000 -0.0000 2.0000 -0.0499 -0.0396 -0.0163
 -1.0000 -0.0000 2.0000 -0.0424 -0.0040 0.0501
 1.0000 0.0000 -2.0000 0.0424 0.0040 -0.0501
 -1.0000 1.0000 -1.0000 0.0565 -0.0175 0.0462
 1.0000 -1.0000 1.0000 -0.0565 0.0175 -0.0462
 -1.0000 -0.0000 -0.0000 0.0037 0.0178 0.0332
 2.0000 2.0000 -3.0000 0.1212 -0.0954 -0.0489

_diffrn_reflns_av_R_equivalents    0.0221
_diffrn_reflns_av_unetI/netI       0.0402
_diffrn_reflns_Laue_measured_fraction_full  0.9914
_diffrn_reflns_Laue_measured_fraction_max  0.8322
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -15
_diffrn_reflns_limit_k_max         8
_diffrn_reflns_limit_k_min         -14
_diffrn_reflns_limit_l_max         20
_diffrn_reflns_limit_l_min         -35
_diffrn_reflns_number              13828
_diffrn_reflns_point_group_measured_fraction_full  0.9914
_diffrn_reflns_point_group_measured_fraction_max  0.8322
_diffrn_reflns_theta_full          25.2417
_diffrn_reflns_theta_max           28.30
_diffrn_reflns_theta_min           2.86
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        172.95(10)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.0382
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.9914
_diffrn_measured_fraction_theta_max  0.8322
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -22.00  26.00   1.00    7.04    --  -13.18 -99.00 150.00   48
  2  ω      0.00  67.00   1.00    7.04    --   14.43  77.00 -90.00   67
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0037328000
_diffrn_orient_matrix_UB_12        0.0296937000
_diffrn_orient_matrix_UB_13        -0.0230813000
_diffrn_orient_matrix_UB_21        -0.0178290000
_diffrn_orient_matrix_UB_22        -0.0462269000
_diffrn_orient_matrix_UB_23        -0.0108939000
_diffrn_orient_matrix_UB_31        -0.0332192000
_diffrn_orient_matrix_UB_32        0.0214537000
_diffrn_orient_matrix_UB_33        0.0084532000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                24
_reflns_limit_h_min                0
_reflns_limit_k_max                14
_reflns_limit_k_min                0
_reflns_limit_l_max                35
_reflns_limit_l_min                0
_reflns_number_gt                  4594
_reflns_number_total               6138
_reflns_threshold_expression       I>=2u(I)
_computing_cell_refinement         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.2596
_refine_diff_density_min           -0.2687
_refine_diff_density_rms           0.0571
_refine_ls_d_res_high              0.7497
_refine_ls_d_res_low               7.1134
_refine_ls_extinction_coef         0.00039(3)
_refine_ls_extinction_expression   Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref     0.9788
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_constraints      0
_refine_ls_number_parameters       695
_refine_ls_number_reflns           6138
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0527
_refine_ls_R_factor_gt             0.0292
_refine_ls_restrained_S_all        0.9788
_refine_ls_shift/su_max            0.0005
_refine_ls_shift/su_mean           0.0000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0020P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0242
_refine_ls_wR_factor_ref           0.0278
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
;
_olex2_refine_details
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         wB97X-V
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2024-12-12_14-34-43
;
_atom_sites_solution_primary       iterative
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_refinement_flags_posn
 N1 N 0.69251(4) 0.53778(7) 0.12941(3) 0.02109(18) Uani 1.000000 .
 H1 H 0.6995(5) 0.5633(8) 0.1657(3) 0.039(3) Uani 1.000000 .
 C2 C 0.62657(4) 0.48849(7) 0.12005(3) 0.0187(2) Uani 1.000000 .
 C3 C 0.57902(4) 0.46272(7) 0.16010(3) 0.0192(2) Uani 1.000000 .
 C4 C 0.51526(5) 0.40762(8) 0.14928(3) 0.0211(2) Uani 1.000000 .
 H4 H 0.4801(4) 0.3883(6) 0.1798(3) 0.041(3) Uani 1.000000 .
 C5 C 0.49534(4) 0.38013(7) 0.09972(3) 0.0222(2) Uani 1.000000 .
 C6 C 0.54213(5) 0.40907(8) 0.06070(3) 0.0239(2) Uani 1.000000 .
 H6 H 0.5268(4) 0.3933(7) 0.0214(3) 0.045(3) Uani 1.000000 .
 C7 C 0.60706(4) 0.46185(7) 0.06995(3) 0.0215(2) Uani 1.000000 .
 C8 C 0.65384(6) 0.49535(11) 0.02566(3) 0.0275(3) Uani 1.000000 .
 H8a H 0.6591(4) 0.4259(7) -0.0003(3) 0.054(3) Uani 1.000000 .
 H8b H 0.6263(4) 0.5590(7) 0.0039(3) 0.046(3) Uani 1.000000 .
 C9 C 0.72763(5) 0.53659(10) 0.04158(4) 0.0262(2) Uani 1.000000 .
 H9a H 0.7628(4) 0.4671(7) 0.0511(3) 0.049(3) Uani 1.000000 .
 H9b H 0.7521(4) 0.5849(7) 0.0114(3) 0.041(3) Uani 1.000000 .
 C10 C 0.72417(4) 0.60680(7) 0.08973(3) 0.0210(2) Uani 1.000000 .
 C11 C 0.79828(5) 0.64479(10) 0.10611(4) 0.0254(2) Uani 1.000000 .
 H11a H 0.8321(4) 0.5741(7) 0.1113(3) 0.047(3) Uani 1.000000 .
 H11b H 0.8198(4) 0.6963(7) 0.0743(3) 0.050(3) Uani 1.000000 .
 C12 C 0.79503(5) 0.71363(10) 0.15478(4) 0.0252(2) Uani 1.000000 .
 H12a H 0.7969(4) 0.6599(7) 0.1876(3) 0.049(3) Uani 1.000000 .
 H12b H 0.8417(4) 0.7670(7) 0.1574(3) 0.046(3) Uani 1.000000 .
 C13 C 0.72845(4) 0.78435(7) 0.15894(3) 0.0200(2) Uani 1.000000 .
 C14 C 0.72094(5) 0.85415(8) 0.20058(3) 0.0217(2) Uani 1.000000 .
 H14 H 0.7627(4) 0.8529(6) 0.2280(3) 0.046(3) Uani 1.000000 .
 C15 C 0.66174(4) 0.92376(7) 0.20693(3) 0.0205(2) Uani 1.000000 .
 C16 C 0.60752(4) 0.91619(8) 0.17050(3) 0.0210(2) Uani 1.000000 .
 H16 H 0.5599(4) 0.9664(6) 0.1741(3) 0.038(2) Uani 1.000000 .
 C17 C 0.61153(4) 0.84320(7) 0.12939(3) 0.0195(2) Uani 1.000000 .
 C18 C 0.67370(4) 0.77821(7) 0.12255(3) 0.0188(2) Uani 1.000000 .
 N19 N 0.68225(4) 0.70852(7) 0.08051(3) 0.02140(18) Uani 1.000000 .
 H19 H 0.6368(4) 0.6972(7) 0.0602(3) 0.038(3) Uani 1.000000 .
 C20 C 0.59126(4) 0.49733(7) 0.21363(3) 0.0193(2) Uani 1.000000 .
 C21 C 0.59945(4) 0.60986(8) 0.22630(3) 0.0229(2) Uani 1.000000 .
 H21 H 0.6026(4) 0.6721(7) 0.1964(3) 0.044(3) Uani 1.000000 .
 C22 C 0.60143(5) 0.64343(9) 0.27672(4) 0.0288(3) Uani 1.000000 .
 H22 H 0.6070(5) 0.7303(8) 0.2857(3) 0.056(3) Uani 1.000000 .
 C23 C 0.59572(5) 0.56552(10) 0.31565(4) 0.0308(3) Uani 1.000000 .
 H23 H 0.5957(4) 0.5928(7) 0.3549(3) 0.053(3) Uani 1.000000 .
 C24 C 0.58900(5) 0.45327(10) 0.30348(3) 0.0296(3) Uani 1.000000 .
 H24 H 0.5857(4) 0.3909(7) 0.3330(3) 0.052(3) Uani 1.000000 .
 C25 C 0.58692(5) 0.41957(8) 0.25294(4) 0.0240(2) Uani 1.000000 .
 H25 H 0.5803(4) 0.3332(7) 0.2439(3) 0.046(3) Uani 1.000000 .
 C26 C 0.42511(4) 0.32897(7) 0.08880(3) 0.0237(2) Uani 1.000000 .
 C27 C 0.41787(5) 0.24630(8) 0.05171(3) 0.0286(2) Uani 1.000000 .
 H27 H 0.4639(4) 0.2161(7) 0.0318(3) 0.059(3) Uani 1.000000 .
 C28 C 0.35113(6) 0.20130(9) 0.04072(4) 0.0339(3) Uani 1.000000 .
 H28 H 0.3468(4) 0.1379(7) 0.0120(3) 0.055(3) Uani 1.000000 .
 C29 C 0.29072(5) 0.23806(9) 0.06631(4) 0.0378(3) Uani 1.000000 .
 H29 H 0.2397(5) 0.2026(8) 0.0580(3) 0.067(3) Uani 1.000000 .
 C30 C 0.29719(5) 0.32035(9) 0.10305(4) 0.0375(3) Uani 1.000000 .
 H30 H 0.2500(4) 0.3524(8) 0.1228(3) 0.066(3) Uani 1.000000 .
 C31 C 0.36391(5) 0.36519(9) 0.11423(3) 0.0305(3) Uani 1.000000 .
 H31 H 0.3680(4) 0.4305(8) 0.1430(3) 0.059(3) Uani 1.000000 .
 C32 C 0.65754(4) 1.00384(7) 0.24948(3) 0.0215(2) Uani 1.000000 .
 C33 C 0.71862(5) 1.03322(8) 0.27704(3) 0.0296(2) Uani 1.000000 .
 H33 H 0.7692(4) 0.9946(7) 0.2674(3) 0.060(3) Uani 1.000000 .
 C34 C 0.71576(5) 1.11163(9) 0.31576(4) 0.0345(3) Uani 1.000000 .
 H34 H 0.7630(4) 1.1331(8) 0.3364(3) 0.073(3) Uani 1.000000 .
 C35 C 0.65149(5) 1.16279(9) 0.32806(3) 0.0313(3) Uani 1.000000 .
 H35 H 0.6495(4) 1.2247(7) 0.3586(3) 0.055(3) Uani 1.000000 .
 C36 C 0.59040(5) 1.13484(8) 0.30128(3) 0.0286(2) Uani 1.000000 .
 H36 H 0.5406(4) 1.1750(7) 0.3104(3) 0.056(3) Uani 1.000000 .
 C37 C 0.59330(5) 1.05652(8) 0.26244(3) 0.0251(2) Uani 1.000000 .
 H37 H 0.5456(4) 1.0356(7) 0.2430(3) 0.049(3) Uani 1.000000 .
 C38 C 0.54779(4) 0.83300(7) 0.09614(3) 0.0202(2) Uani 1.000000 .
 C39 C 0.51718(5) 0.92660(9) 0.07351(3) 0.0275(2) Uani 1.000000 .
 H39 H 0.5426(4) 1.0067(7) 0.0778(3) 0.057(3) Uani 1.000000 .
 C40 C 0.45356(5) 0.91804(10) 0.04643(4) 0.0353(3) Uani 1.000000 .
 H40 H 0.4307(4) 0.9900(8) 0.0298(3) 0.067(3) Uani 1.000000 .
 C41 C 0.41922(5) 0.81599(10) 0.04152(3) 0.0345(3) Uani 1.000000 .
 H41 H 0.3703(4) 0.8110(7) 0.0206(3) 0.060(3) Uani 1.000000 .
 C42 C 0.44939(5) 0.72247(10) 0.06376(4) 0.0294(3) Uani 1.000000 .
 H42 H 0.4229(4) 0.6445(7) 0.0611(3) 0.051(3) Uani 1.000000 .
 C43 C 0.51299(5) 0.73069(9) 0.09069(3) 0.0238(2) Uani 1.000000 .
 H43 H 0.5337(4) 0.6587(7) 0.1084(3) 0.046(3) Uani 1.000000 .


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 H1 1.014(8) . ?
 N1 C2 1.3914(10) . ?
 N1 C10 1.4615(10) . ?
 C2 C3 1.4156(10) . ?
 C2 C7 1.4078(10) . ?
 C3 C4 1.3948(10) . ?
 C3 C20 1.4897(10) . ?
 C4 H4 1.065(7) . ?
 C4 C5 1.3989(10) . ?
 C5 C6 1.3954(11) . ?
 C5 C26 1.4797(10) . ?
 C6 H6 1.092(7) . ?
 C6 C7 1.3928(11) . ?
 C7 C8 1.5144(12) . ?
 C8 H8a 1.084(8) . ?
 C8 H8b 1.087(8) . ?
 C8 C9 1.5265(13) . ?
 C9 H9a 1.093(8) . ?
 C9 H9b 1.087(8) . ?
 C9 C10 1.5266(12) . ?
 C10 C11 1.5232(11) . ?
 C10 N19 1.4740(10) . ?
 C11 H11a 1.068(8) . ?
 C11 H11b 1.118(8) . ?
 C11 C12 1.5287(13) . ?
 C12 H12a 1.081(8) . ?
 C12 H12b 1.087(8) . ?
 C12 C13 1.5131(12) . ?
 C13 C14 1.3897(11) . ?
 C13 C18 1.4061(10) . ?
 C14 H14 1.066(7) . ?
 C14 C15 1.3990(11) . ?
 C15 C16 1.4004(10) . ?
 C15 C32 1.4812(10) . ?
 C16 H16 1.081(7) . ?
 C16 C17 1.3973(11) . ?
 C17 C18 1.4135(10) . ?
 C17 C38 1.4858(10) . ?
 C18 N19 1.3993(10) . ?
 N19 H19 1.014(8) . ?
 C20 C21 1.4030(11) . ?
 C20 C25 1.3989(11) . ?
 C21 H21 1.090(8) . ?
 C21 C22 1.3902(12) . ?
 C22 H22 1.076(8) . ?
 C22 C23 1.3945(14) . ?
 C23 H23 1.086(7) . ?
 C23 C24 1.3939(13) . ?
 C24 H24 1.083(8) . ?
 C24 C25 1.3938(12) . ?
 C25 H25 1.073(8) . ?
 C26 C27 1.4017(11) . ?
 C26 C31 1.3972(11) . ?
 C27 H27 1.072(8) . ?
 C27 C28 1.3919(12) . ?
 C28 H28 1.078(8) . ?
 C28 C29 1.3891(14) . ?
 C29 H29 1.069(8) . ?
 C29 C30 1.3906(14) . ?
 C30 H30 1.096(8) . ?
 C30 C31 1.3921(12) . ?
 C31 H31 1.095(8) . ?
 C32 C33 1.4002(11) . ?
 C32 C37 1.4015(11) . ?
 C33 H33 1.085(7) . ?
 C33 C34 1.3914(12) . ?
 C34 H34 1.070(7) . ?
 C34 C35 1.3896(12) . ?
 C35 H35 1.098(8) . ?
 C35 C36 1.3856(12) . ?
 C36 H36 1.077(7) . ?
 C36 C37 1.3929(12) . ?
 C37 H37 1.059(7) . ?
 C38 C39 1.3974(11) . ?
 C38 C43 1.4002(11) . ?
 C39 H39 1.080(8) . ?
 C39 C40 1.3924(13) . ?
 C40 H40 1.061(8) . ?
 C40 C41 1.3919(14) . ?
 C41 H41 1.071(7) . ?
 C41 C42 1.3889(14) . ?
 C42 H42 1.063(8) . ?
 C42 C43 1.3896(12) . ?
 C43 H43 1.058(8) . ?

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 H1 114.2(5) . . ?
 C10 N1 H1 116.9(5) . . ?
 C10 N1 C2 118.34(7) . . ?
 C3 C2 N1 121.23(7) . . ?
 C7 C2 N1 119.59(7) . . ?
 C7 C2 C3 119.17(7) . . ?
 C4 C3 C2 119.29(7) . . ?
 C20 C3 C2 123.32(7) . . ?
 C20 C3 C4 117.28(7) . . ?
 H4 C4 C3 118.6(4) . . ?
 C5 C4 C3 122.12(8) . . ?
 C5 C4 H4 119.3(4) . . ?
 C6 C5 C4 117.56(8) . . ?
 C26 C5 C4 121.13(7) . . ?
 C26 C5 C6 121.19(7) . . ?
 H6 C6 C5 119.4(4) . . ?
 C7 C6 C5 122.16(8) . . ?
 C7 C6 H6 118.4(4) . . ?
 C6 C7 C2 119.64(7) . . ?
 C8 C7 C2 120.89(8) . . ?
 C8 C7 C6 119.39(7) . . ?
 H8a C8 C7 109.6(5) . . ?
 H8b C8 C7 108.7(5) . . ?
 H8b C8 H8a 104.6(6) . . ?
 C9 C8 C7 113.42(8) . . ?
 C9 C8 H8a 109.9(5) . . ?
 C9 C8 H8b 110.2(5) . . ?
 H9a C9 C8 111.1(5) . . ?
 H9b C9 C8 110.7(4) . . ?
 H9b C9 H9a 108.9(6) . . ?
 C10 C9 C8 111.73(8) . . ?
 C10 C9 H9a 104.9(4) . . ?
 C10 C9 H9b 109.3(4) . . ?
 C9 C10 N1 107.36(8) . . ?
 C11 C10 N1 109.67(7) . . ?
 C11 C10 C9 111.30(7) . . ?
 N19 C10 N1 111.97(6) . . ?
 N19 C10 C9 110.17(7) . . ?
 N19 C10 C11 106.41(8) . . ?
 H11a C11 C10 109.7(5) . . ?
 H11b C11 C10 106.4(4) . . ?
 H11b C11 H11a 108.9(6) . . ?
 C12 C11 C10 111.38(8) . . ?
 C12 C11 H11a 110.3(5) . . ?
 C12 C11 H11b 110.1(5) . . ?
 H12a C12 C11 110.3(5) . . ?
 H12b C12 C11 110.0(4) . . ?
 H12b C12 H12a 106.1(6) . . ?
 C13 C12 C11 113.48(8) . . ?
 C13 C12 H12a 107.7(4) . . ?
 C13 C12 H12b 109.0(4) . . ?
 C14 C13 C12 118.72(7) . . ?
 C18 C13 C12 121.42(8) . . ?
 C18 C13 C14 119.83(8) . . ?
 H14 C14 C13 117.0(4) . . ?
 C15 C14 C13 122.45(8) . . ?
 C15 C14 H14 120.6(4) . . ?
 C16 C15 C14 116.93(8) . . ?
 C32 C15 C14 121.47(7) . . ?
 C32 C15 C16 121.57(7) . . ?
 H16 C16 C15 120.1(4) . . ?
 C17 C16 C15 122.29(8) . . ?
 C17 C16 H16 117.6(4) . . ?
 C18 C17 C16 119.41(7) . . ?
 C38 C17 C16 117.83(7) . . ?
 C38 C17 C18 122.68(7) . . ?
 C17 C18 C13 118.93(7) . . ?
 N19 C18 C13 119.28(7) . . ?
 N19 C18 C17 121.79(7) . . ?
 C18 N19 C10 115.32(7) . . ?
 H19 N19 C10 115.0(5) . . ?
 H19 N19 C18 113.7(5) . . ?
 C21 C20 C3 120.82(7) . . ?
 C25 C20 C3 120.44(8) . . ?
 C25 C20 C21 118.37(8) . . ?
 H21 C21 C20 119.8(4) . . ?
 C22 C21 C20 120.74(9) . . ?
 C22 C21 H21 119.5(4) . . ?
 H22 C22 C21 119.6(5) . . ?
 C23 C22 C21 120.46(10) . . ?
 C23 C22 H22 119.9(5) . . ?
 H23 C23 C22 119.9(5) . . ?
 C24 C23 C22 119.25(9) . . ?
 C24 C23 H23 120.9(5) . . ?
 H24 C24 C23 120.7(5) . . ?
 C25 C24 C23 120.31(10) . . ?
 C25 C24 H24 119.0(5) . . ?
 C24 C25 C20 120.84(10) . . ?
 H25 C25 C20 119.4(5) . . ?
 H25 C25 C24 119.8(5) . . ?
 C27 C26 C5 121.12(8) . . ?
 C31 C26 C5 120.34(8) . . ?
 C31 C26 C27 118.50(8) . . ?
 H27 C27 C26 120.3(5) . . ?
 C28 C27 C26 120.54(9) . . ?
 C28 C27 H27 119.2(5) . . ?
 H28 C28 C27 119.2(5) . . ?
 C29 C28 C27 120.36(10) . . ?
 C29 C28 H28 120.4(5) . . ?
 H29 C29 C28 120.1(5) . . ?
 C30 C29 C28 119.63(10) . . ?
 C30 C29 H29 120.3(5) . . ?
 H30 C30 C29 120.8(5) . . ?
 C31 C30 C29 120.11(10) . . ?
 C31 C30 H30 119.1(5) . . ?
 C30 C31 C26 120.86(10) . . ?
 H31 C31 C26 119.9(5) . . ?
 H31 C31 C30 119.2(5) . . ?
 C33 C32 C15 120.95(7) . . ?
 C37 C32 C15 121.64(7) . . ?
 C37 C32 C33 117.36(8) . . ?
 H33 C33 C32 118.9(4) . . ?
 C34 C33 C32 121.39(9) . . ?
 C34 C33 H33 119.7(4) . . ?
 H34 C34 C33 120.4(5) . . ?
 C35 C34 C33 120.33(9) . . ?
 C35 C34 H34 119.3(5) . . ?
 H35 C35 C34 120.1(5) . . ?
 C36 C35 C34 119.21(10) . . ?
 C36 C35 H35 120.7(5) . . ?
 H36 C36 C35 119.4(4) . . ?
 C37 C36 C35 120.45(9) . . ?
 C37 C36 H36 120.1(4) . . ?
 C36 C37 C32 121.26(8) . . ?
 H37 C37 C32 119.8(4) . . ?
 H37 C37 C36 118.9(4) . . ?
 C39 C38 C17 120.98(8) . . ?
 C43 C38 C17 120.45(8) . . ?
 C43 C38 C39 118.29(8) . . ?
 H39 C39 C38 119.6(5) . . ?
 C40 C39 C38 120.67(10) . . ?
 C40 C39 H39 119.7(5) . . ?
 H40 C40 C39 119.8(5) . . ?
 C41 C40 C39 120.53(10) . . ?
 C41 C40 H40 119.7(5) . . ?
 H41 C41 C40 119.5(5) . . ?
 C42 C41 C40 119.18(10) . . ?
 C42 C41 H41 121.3(5) . . ?
 H42 C42 C41 119.8(5) . . ?
 C43 C42 C41 120.43(10) . . ?
 C43 C42 H42 119.7(5) . . ?
 C42 C43 C38 120.90(9) . . ?
 H43 C43 C38 120.2(5) . . ?
 H43 C43 C42 118.8(5) . . ?

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
 N1 C2 C3 C4 -176.37(8) . . . . ?
 N1 C2 C3 C20 7.35(9) . . . . ?
 N1 C2 C7 C6 177.82(8) . . . . ?
 N1 C2 C7 C8 -5.53(10) . . . . ?
 N1 C10 C9 C8 58.36(8) . . . . ?
 N1 C10 C11 C12 -60.47(8) . . . . ?
 N1 C10 N19 C18 58.88(8) . . . . ?
 C2 C3 C4 C5 -2.27(9) . . . . ?
 C2 C3 C20 C21 57.68(9) . . . . ?
 C2 C3 C20 C25 -129.45(8) . . . . ?
 C2 C7 C6 C5 -0.69(9) . . . . ?
 C2 C7 C8 C9 11.78(9) . . . . ?
 C3 C4 C5 C6 0.51(10) . . . . ?
 C3 C4 C5 C26 -175.54(8) . . . . ?
 C3 C20 C21 C22 171.47(8) . . . . ?
 C3 C20 C25 C24 -171.57(8) . . . . ?
 C4 C5 C6 C7 0.99(9) . . . . ?
 C4 C5 C26 C27 -142.13(9) . . . . ?
 C4 C5 C26 C31 40.12(10) . . . . ?
 C5 C6 C7 C8 -177.39(9) . . . . ?
 C5 C26 C27 C28 -178.01(8) . . . . ?
 C5 C26 C31 C30 177.79(8) . . . . ?
 C6 C7 C8 C9 -171.57(10) . . . . ?
 C7 C8 C9 C10 -38.62(10) . . . . ?
 C8 C9 C10 C11 178.40(9) . . . . ?
 C8 C9 C10 N19 -63.81(10) . . . . ?
 C9 C10 C11 C12 -179.13(9) . . . . ?
 C9 C10 N19 C18 178.29(7) . . . . ?
 C10 C11 C12 C13 -34.24(10) . . . . ?
 C10 N19 C18 C13 32.34(8) . . . . ?
 C10 N19 C18 C17 -147.94(7) . . . . ?
 C11 C12 C13 C14 -177.33(8) . . . . ?
 C11 C12 C13 C18 4.55(11) . . . . ?
 C12 C13 C14 C15 178.81(8) . . . . ?
 C12 C13 C18 C17 177.67(8) . . . . ?
 C12 C13 C18 N19 -2.60(9) . . . . ?
 C13 C14 C15 C16 3.32(10) . . . . ?
 C13 C14 C15 C32 -175.12(8) . . . . ?
 C13 C18 C17 C16 3.41(9) . . . . ?
 C13 C18 C17 C38 -173.10(7) . . . . ?
 C14 C15 C16 C17 -0.18(9) . . . . ?
 C14 C15 C32 C33 16.34(9) . . . . ?
 C14 C15 C32 C37 -166.31(8) . . . . ?
 C15 C16 C17 C18 -3.15(10) . . . . ?
 C15 C16 C17 C38 173.53(8) . . . . ?
 C15 C32 C33 C34 177.43(9) . . . . ?
 C15 C32 C37 C36 -177.55(8) . . . . ?
 C16 C17 C18 N19 -176.31(7) . . . . ?
 C16 C17 C38 C39 54.76(9) . . . . ?
 C16 C17 C38 C43 -119.09(8) . . . . ?
 C17 C38 C39 C40 -173.75(8) . . . . ?
 C17 C38 C43 C42 173.60(8) . . . . ?
 C20 C21 C22 C23 0.37(10) . . . . ?
 C20 C25 C24 C23 -0.22(10) . . . . ?
 C21 C22 C23 C24 0.90(11) . . . . ?
 C22 C23 C24 C25 -0.98(11) . . . . ?
 C26 C27 C28 C29 0.20(11) . . . . ?
 C26 C31 C30 C29 0.26(11) . . . . ?
 C27 C28 C29 C30 0.05(11) . . . . ?
 C28 C29 C30 C31 -0.28(12) . . . . ?
 C32 C33 C34 C35 0.12(11) . . . . ?
 C32 C37 C36 C35 0.16(10) . . . . ?
 C33 C34 C35 C36 -0.07(12) . . . . ?
 C34 C35 C36 C37 -0.07(11) . . . . ?
 C38 C39 C40 C41 0.13(10) . . . . ?
 C38 C43 C42 C41 0.22(10) . . . . ?
 C39 C40 C41 C42 -0.32(11) . . . . ?
 C40 C41 C42 C43 0.14(11) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.009
_oxdiff_exptl_absorpt_empirical_full_min  0.991
