data_tx10110_auto_sq
_audit_creation_date               2022-01-19
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(I), C42 H36 N2'
_chemical_formula_sum              'C42 H36 I2 N2'
_chemical_formula_weight           822.53
_chemical_melting_point            ?
_chemical_oxdiff_formula           CHNI
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'
 'I' 'I' -0.3257 6.8362 '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'

_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.
;
_space_group_crystal_system        'tetragonal'
_space_group_IT_number             86
_space_group_name_H-M_alt          'P 42/n'
_space_group_name_Hall             '-P 4bc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y+1/2, z'
 '-y, x+1/2, z+1/2'
 'y+1/2, -x, z+1/2'
 '-x, -y, -z'
 'x-1/2, y-1/2, -z'
 'y, -x-1/2, -z-1/2'
 '-y-1/2, x, -z-1/2'

_cell_length_a                     42.1139(3)
_cell_length_b                     42.1139(3)
_cell_length_c                     9.22650(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       16363.9(3)
_cell_formula_units_Z              16
_cell_measurement_reflns_used      24171
_cell_measurement_temperature      170.00(14)
_cell_measurement_theta_max        75.8970
_cell_measurement_theta_min        2.1300
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      12.275
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.46482
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              orange
_exptl_crystal_colour_primary      orange
_exptl_crystal_density_diffrn      1.335
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               6528
_exptl_crystal_size_max            0.08
_exptl_crystal_size_mid            0.03
_exptl_crystal_size_min            0.03
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0411
_diffrn_reflns_av_unetI/netI       0.0329
_diffrn_reflns_Laue_measured_fraction_full  0.980
_diffrn_reflns_Laue_measured_fraction_max  0.930
_diffrn_reflns_limit_h_max         30
_diffrn_reflns_limit_h_min         -52
_diffrn_reflns_limit_k_max         52
_diffrn_reflns_limit_k_min         -51
_diffrn_reflns_limit_l_max         11
_diffrn_reflns_limit_l_min         -10
_diffrn_reflns_number              64735
_diffrn_reflns_point_group_measured_fraction_full  0.980
_diffrn_reflns_point_group_measured_fraction_max  0.930
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           77.257
_diffrn_reflns_theta_min           1.483
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        170.00(14)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.980
_diffrn_measured_fraction_theta_max  0.930
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     12.00  38.00   0.25    0.50    --   47.70 -29.00 145.00  104
  2  ω     89.00 116.00   0.25    0.50    --   47.70 137.00 169.00  108
  3  ω   -100.00 -75.00   0.25    2.00    -- -104.50 137.00 169.00  100
  4  ω   -170.00 -69.00   0.25    2.00    -- -104.50-132.00 -76.00  404
  5  ω    115.00 141.00   0.25    2.00    --  107.36  29.00 -53.00  104
  6  ω     95.00 171.00   0.25    2.00    --  107.36  93.00 104.00  304
  7  ω   -120.00 -74.00   0.25    0.50    --  -47.70-125.00  90.00  184
  8  ω   -119.00 -75.00   0.25    0.50    --  -47.70-125.00 -30.00  176
  9  ω    -34.00  10.00   0.25    0.50    --  -47.70  38.00  30.00  176
 10  ω    -62.00 -33.00   0.25    2.00    -- -104.50  57.00 -30.00  116
 11  ω   -102.00 -68.00   0.25    2.00    -- -104.50  77.00  60.00  136
 12  ω    -58.00 -33.00   0.25    2.00    -- -104.50  57.00-150.00  100
 13  ω     35.00  64.00   0.25    2.00    --  107.36 -57.00-180.00  116
 14  ω     44.00  88.00   0.25    2.00    --  107.36 -77.00 -90.00  176
 15  ω     39.00  67.00   0.25    2.00    --  107.36 -57.00 150.00  112
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0096401000
_diffrn_orient_matrix_UB_12        0.0223215000
_diffrn_orient_matrix_UB_13        0.1247244000
_diffrn_orient_matrix_UB_21        -0.0095856000
_diffrn_orient_matrix_UB_22        0.0255750000
_diffrn_orient_matrix_UB_23        -0.1110183000
_diffrn_orient_matrix_UB_31        -0.0339726000
_diffrn_orient_matrix_UB_32        -0.0135679000
_diffrn_orient_matrix_UB_33        -0.0042170000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  13016
_reflns_number_total               16150
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           3.908
_refine_diff_density_min           -2.993
_refine_diff_density_rms           0.147
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.046
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       843
_refine_ls_number_reflns           16150
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0994
_refine_ls_R_factor_gt             0.0849
_refine_ls_restrained_S_all        1.046
_refine_ls_shift/su_max            0.002
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1587P)²+49.7382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2480
_refine_ls_wR_factor_ref           0.2652
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H28A,H28B,H28C} of C28A
 At 1.5 times of:
  {H42A,H42B,H42C} of C42A, {H28D,H28E,H28F} of C28, {H42D,H42E,H42F} of C42
2. Others
 Sof(I4A)=1-FVAR(1)
 Sof(I4)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C30A(H30A), C8(H8), C20A(H20A), C22A(H22A), C34A(H34A), C19A(H19A),
 C31A(H31A), C33A(H33A), C21A(H21A), C30(H30), C27A(H27A), C4(H4), C16(H16),
 C24A(H24A), C34(H34), C14A(H14A), C7(H7), C5(H5), C26A(H26A), C33(H33),
 C35(H35), C31(H31), C35A(H35A), C25A(H25A), C10A(H10A), C10(H10), C6(H6),
 C16A(H16A), C8A(H8A), C17A(H17A), C20(H20), C17(H17), C36A(H36A), C36(H36),
 C14(H14), C11A(H11A), C13A(H13A), C26(H26), C12A(H12A), C25(H25), C41A(H41A),
 C13(H13), C41(H41), C4A(H4A), C6A(H6A), C7A(H7A), C19(H19), C11(H11), C24(H24),
  C12(H12), C38A(H38A), C5A(H5A), C27(H27), C40(H40), C38(H38), C21(H21),
 C22(H22), C40A(H40A), C39(H39), C39A(H39A)
3.b Idealised Me refined as rotating group:
 C28A(H28A,H28B,H28C), C42(H42D,H42E,H42F), C28(H28D,H28E,H28F), C42A(H42A,
 H42B,H42C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
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
 I1 I 0.45519(2) 0.51835(2) 0.18041(5) 0.05805(17) Uani 1 1 d . . . . .
 I3 I 0.33254(2) 0.46852(2) 0.27739(6) 0.0809(2) Uani 1 1 d . . . . .
 I2 I 0.66331(2) 0.71658(3) 0.40979(19) 0.1510(5) Uani 1 1 d . . . . .
 N1A N 0.45032(13) 0.48159(13) -0.4174(6) 0.0450(11) Uani 1 1 d . . . . .
 N1 N 0.57664(13) 0.94603(13) 0.4219(7) 0.0529(13) Uani 1 1 d . . . . .
 C3 C 0.43610(14) 0.72824(14) 0.1384(6) 0.0408(12) Uani 1 1 d . . . . .
 C30A C 0.25689(15) 0.55673(16) 0.2021(6) 0.0449(13) Uani 1 1 d . . . . .
 H30A H 0.276129 0.565244 0.239193 0.054 Uiso 1 1 calc R U . . .
 C23A C 0.40096(15) 0.51717(16) -0.3015(6) 0.0442(13) Uani 1 1 d . . . . .
 C8 C 0.41161(15) 0.70884(16) 0.1918(7) 0.0455(13) Uani 1 1 d . . . . .
 H8 H 0.416593 0.689639 0.240769 0.055 Uiso 1 1 calc R U . . .
 C32 C 0.58005(14) 0.66361(14) 0.1483(7) 0.0435(13) Uani 1 1 d . . . . .
 C20A C 0.29302(15) 0.58963(16) -0.0872(7) 0.0449(13) Uani 1 1 d . . . . .
 H20A H 0.273393 0.590122 -0.137830 0.054 Uiso 1 1 calc R U . . .
 C29 C 0.51612(15) 0.68228(14) 0.1339(7) 0.0412(12) Uani 1 1 d . . . . .
 C32A C 0.22306(15) 0.51093(16) 0.1613(7) 0.0462(13) Uani 1 1 d . . . . .
 C9 C 0.46244(14) 0.66479(14) 0.0575(7) 0.0435(13) Uani 1 1 d . . . . .
 C9A C 0.21105(16) 0.63177(15) 0.1536(7) 0.0459(13) Uani 1 1 d . . . . .
 C18A C 0.34668(14) 0.57011(15) -0.0679(7) 0.0438(13) Uani 1 1 d . . . . .
 C22A C 0.37424(15) 0.53570(16) -0.2469(7) 0.0465(14) Uani 1 1 d . . . . .
 H22A H 0.356096 0.537311 -0.307663 0.056 Uiso 1 1 calc R U . . .
 C1A C 0.26815(15) 0.62503(16) 0.0987(7) 0.0453(13) Uani 1 1 d . . . . .
 C2 C 0.48208(14) 0.69117(14) 0.1205(6) 0.0406(12) Uani 1 1 d . . . . .
 C34A C 0.20729(15) 0.56260(16) 0.0784(7) 0.0456(13) Uani 1 1 d . . . . .
 H34A H 0.192185 0.575507 0.029664 0.055 Uiso 1 1 calc R U . . .
 C29A C 0.23481(14) 0.57698(16) 0.1336(6) 0.0436(13) Uani 1 1 d . . . . .
 C19A C 0.31793(15) 0.57248(16) -0.1429(7) 0.0474(14) Uani 1 1 d . . . . .
 H19A H 0.315598 0.562095 -0.233672 0.057 Uiso 1 1 calc R U . . .
 C1 C 0.47042(14) 0.72018(14) 0.1530(6) 0.0396(12) Uani 1 1 d . . . . .
 C31A C 0.25076(15) 0.52447(16) 0.2157(6) 0.0440(13) Uani 1 1 d . . . . .
 H31A H 0.265826 0.511322 0.263378 0.053 Uiso 1 1 calc R U . . .
 C33A C 0.20133(15) 0.53118(17) 0.0914(7) 0.0495(15) Uani 1 1 d . . . . .
 H33A H 0.182224 0.522664 0.052880 0.059 Uiso 1 1 calc R U . . .
 C15A C 0.29603(14) 0.60605(16) 0.0405(7) 0.0459(13) Uani 1 1 d . . . . .
 C3A C 0.27416(16) 0.65986(16) 0.1126(7) 0.0488(14) Uani 1 1 d . . . . .
 N2 N 0.72004(15) 0.59813(17) 0.1137(8) 0.0652(17) Uani 1 1 d . . . . .
 C21A C 0.37299(14) 0.55066(16) -0.1187(7) 0.0453(13) Uani 1 1 d . . . . .
 H21A H 0.390719 0.548374 -0.055873 0.054 Uiso 1 1 calc R U . . .
 C30 C 0.53314(15) 0.68541(14) 0.2623(7) 0.0448(13) Uani 1 1 d . . . . .
 H30 H 0.523116 0.694202 0.345335 0.054 Uiso 1 1 calc R U . . .
 C27A C 0.39755(15) 0.50058(16) -0.4323(6) 0.0450(13) Uani 1 1 d . . . . .
 H27A H 0.377856 0.501122 -0.482439 0.054 Uiso 1 1 calc R U . . .
 C4 C 0.42775(16) 0.75641(15) 0.0694(6) 0.0456(13) Uani 1 1 d . . . . .
 H4 H 0.443876 0.770094 0.033645 0.055 Uiso 1 1 calc R U . . .
 C15 C 0.49081(15) 0.74720(14) 0.1995(7) 0.0422(13) Uani 1 1 d . . . . .
 C16 C 0.48526(17) 0.76198(15) 0.3323(7) 0.0480(14) Uani 1 1 d . . . . .
 H16 H 0.470308 0.752953 0.397430 0.058 Uiso 1 1 calc R U . . .
 C24A C 0.43022(15) 0.51444(16) -0.2293(7) 0.0469(14) Uani 1 1 d . . . . .
 H24A H 0.433291 0.524733 -0.138787 0.056 Uiso 1 1 calc R U . . .
 C2A C 0.24025(15) 0.61153(16) 0.1272(6) 0.0451(13) Uani 1 1 d . . . . .
 C34 C 0.53127(15) 0.66909(15) 0.0150(7) 0.0461(13) Uani 1 1 d . . . . .
 H34 H 0.519713 0.666166 -0.072415 0.055 Uiso 1 1 calc R U . . .
 C14A C 0.19335(17) 0.62746(17) 0.2775(7) 0.0513(15) Uani 1 1 d . . . . .
 H14A H 0.200167 0.612947 0.349954 0.062 Uiso 1 1 calc R U . . .
 C7 C 0.38028(17) 0.71770(19) 0.1731(8) 0.0553(16) Uani 1 1 d . . . . .
 H7 H 0.363881 0.704331 0.208831 0.066 Uiso 1 1 calc R U . . .
 C5 C 0.39593(17) 0.76473(18) 0.0524(7) 0.0536(16) Uani 1 1 d . . . . .
 H5 H 0.390616 0.783982 0.004515 0.064 Uiso 1 1 calc R U . . .
 C26A C 0.42243(17) 0.48359(15) -0.4883(7) 0.0483(14) Uani 1 1 d . . . . .
 H26A H 0.419971 0.473055 -0.578682 0.058 Uiso 1 1 calc R U . . .
 C33 C 0.56295(15) 0.66002(16) 0.0206(7) 0.0481(14) Uani 1 1 d . . . . .
 H33 H 0.572930 0.651374 -0.062891 0.058 Uiso 1 1 calc R U . . .
 C35 C 0.61307(16) 0.65381(16) 0.1601(8) 0.0519(15) Uani 1 1 d . . . . .
 H35 H 0.623731 0.658598 0.248153 0.062 Uiso 1 1 calc R U . . .
 C31 C 0.56451(16) 0.67585(15) 0.2702(7) 0.0478(14) Uani 1 1 d . . . . .
 H31 H 0.575643 0.677608 0.359374 0.057 Uiso 1 1 calc R U . . .
 C35A C 0.21553(16) 0.47738(17) 0.1787(7) 0.0507(15) Uani 1 1 d . . . . .
 H35A H 0.194986 0.470639 0.149328 0.061 Uiso 1 1 calc R U . . .
 C25A C 0.45447(16) 0.49686(16) -0.2896(7) 0.0468(14) Uani 1 1 d . . . . .
 H25A H 0.474301 0.495446 -0.241016 0.056 Uiso 1 1 calc R U . . .
 C10A C 0.20112(17) 0.65320(17) 0.0474(8) 0.0536(15) Uani 1 1 d . . . . .
 H10A H 0.213296 0.656117 -0.038208 0.064 Uiso 1 1 calc R U . . .
 C10 C 0.44917(17) 0.66844(16) -0.0803(8) 0.0512(15) Uani 1 1 d . . . . .
 H10 H 0.450987 0.688167 -0.129515 0.061 Uiso 1 1 calc R U . . .
 C6 C 0.37238(17) 0.7456(2) 0.1034(8) 0.0581(18) Uani 1 1 d . . . . .
 H6 H 0.350742 0.751413 0.091130 0.070 Uiso 1 1 calc R U . . .
 C16A C 0.32497(16) 0.6052(2) 0.1145(8) 0.0583(18) Uani 1 1 d . . . . .
 H16A H 0.327691 0.617064 0.201069 0.070 Uiso 1 1 calc R U . . .
 C8A C 0.27028(18) 0.67545(18) 0.2427(8) 0.0570(16) Uani 1 1 d . . . . .
 H8A H 0.263069 0.664026 0.325160 0.068 Uiso 1 1 calc R U . . .
 C17A C 0.34962(17) 0.58694(19) 0.0610(8) 0.0575(17) Uani 1 1 d . . . . .
 H17A H 0.368991 0.585875 0.113597 0.069 Uiso 1 1 calc R U . . .
 C37A C 0.22677(19) 0.42205(18) 0.2582(9) 0.0594(17) Uani 1 1 d . . . . .
 C20 C 0.51348(17) 0.76089(17) 0.1082(7) 0.0531(15) Uani 1 1 d . . . . .
 H20 H 0.518488 0.750719 0.019156 0.064 Uiso 1 1 calc R U . . .
 C17 C 0.50089(18) 0.78923(17) 0.3709(9) 0.0570(17) Uani 1 1 d . . . . .
 H17 H 0.497018 0.798514 0.463013 0.068 Uiso 1 1 calc R U . . .
 C36A C 0.23550(16) 0.45469(17) 0.2336(7) 0.0500(14) Uani 1 1 d . . . . .
 H36A H 0.256559 0.460916 0.257103 0.060 Uiso 1 1 calc R U . . .
 C36 C 0.62964(17) 0.63876(16) 0.0586(9) 0.0552(16) Uani 1 1 d . . . . .
 H36 H 0.619762 0.635762 -0.032980 0.066 Uiso 1 1 calc R U . . .
 C28A C 0.47648(18) 0.46363(17) -0.4817(8) 0.0573(17) Uani 1 1 d . . . . .
 H28A H 0.482041 0.472916 -0.575766 0.069 Uiso 1 1 calc R U . . .
 H28B H 0.469964 0.441490 -0.495330 0.069 Uiso 1 1 calc R U . . .
 H28C H 0.494951 0.464452 -0.417274 0.069 Uiso 1 1 calc R U . . .
 C14 C 0.45926(16) 0.63648(17) 0.1272(9) 0.0554(16) Uani 1 1 d . . . . .
 H14 H 0.468224 0.633820 0.220850 0.066 Uiso 1 1 calc R U . . .
 C11A C 0.1733(2) 0.6702(2) 0.0684(9) 0.066(2) Uani 1 1 d . . . . .
 H11A H 0.166575 0.685003 -0.002908 0.079 Uiso 1 1 calc R U . . .
 C13A C 0.16492(19) 0.64488(19) 0.2959(8) 0.0609(18) Uani 1 1 d . . . . .
 H13A H 0.152572 0.641984 0.381020 0.073 Uiso 1 1 calc R U . . .
 C26 C 0.58480(18) 0.9348(2) 0.2925(10) 0.065(2) Uani 1 1 d . . . . .
 H26 H 0.596879 0.948058 0.230258 0.078 Uiso 1 1 calc R U . . .
 C12A C 0.15508(19) 0.6658(2) 0.1922(10) 0.065(2) Uani 1 1 d . . . . .
 H12A H 0.135873 0.677324 0.204700 0.078 Uiso 1 1 calc R U . . .
 C25 C 0.56036(19) 0.9277(2) 0.5112(9) 0.0654(19) Uani 1 1 d . . . . .
 H25 H 0.554543 0.935293 0.604422 0.078 Uiso 1 1 calc R U . . .
 C37 C 0.66186(17) 0.62645(17) 0.0766(9) 0.0581(17) Uani 1 1 d . . . . .
 C41A C 0.19814(19) 0.4086(2) 0.2204(11) 0.066(2) Uani 1 1 d . . . . .
 H41A H 0.182566 0.421185 0.172978 0.079 Uiso 1 1 calc R U . . .
 C13 C 0.44281(18) 0.61107(17) 0.0620(12) 0.067(2) Uani 1 1 d . . . . .
 H13 H 0.439981 0.591544 0.111913 0.080 Uiso 1 1 calc R U . . .
 C41 C 0.67412(18) 0.60544(19) -0.0254(9) 0.0621(18) Uani 1 1 d . . . . .
 H41 H 0.662499 0.600850 -0.111154 0.075 Uiso 1 1 calc R U . . .
 C4A C 0.2851(2) 0.67706(19) -0.0051(9) 0.0645(19) Uani 1 1 d . . . . .
 H4A H 0.288412 0.666577 -0.094991 0.077 Uiso 1 1 calc R U . . .
 C18 C 0.5223(2) 0.80339(17) 0.2768(10) 0.066(2) Uani 1 1 d . . . . .
 C6A C 0.2868(2) 0.7245(2) 0.1356(13) 0.080(3) Uani 1 1 d . . . . .
 H6A H 0.290684 0.746637 0.143024 0.095 Uiso 1 1 calc R U . . .
 C7A C 0.2769(2) 0.7079(2) 0.2547(11) 0.071(2) Uani 1 1 d . . . . .
 H7A H 0.274421 0.718436 0.345191 0.086 Uiso 1 1 calc R U . . .
 N2A N 0.2123(2) 0.3594(2) 0.3187(12) 0.093(3) Uani 1 1 d . . . . .
 C19 C 0.5286(2) 0.78838(19) 0.1434(9) 0.0635(19) Uani 1 1 d . . . . .
 H19 H 0.543391 0.797482 0.077768 0.076 Uiso 1 1 calc R U . . .
 C11 C 0.4336(2) 0.6437(2) -0.1444(10) 0.069(2) Uani 1 1 d . . . . .
 H11 H 0.424488 0.646344 -0.237843 0.083 Uiso 1 1 calc R U . . .
 C24 C 0.5517(2) 0.8970(2) 0.4686(12) 0.080(3) Uani 1 1 d . . . . .
 H24 H 0.540388 0.883584 0.533517 0.096 Uiso 1 1 calc R U . . .
 C12 C 0.43097(19) 0.61519(18) -0.0756(11) 0.068(2) Uani 1 1 d . . . . .
 H12 H 0.420835 0.597954 -0.123206 0.081 Uiso 1 1 calc R U . . .
 C38A C 0.2492(2) 0.4021(2) 0.3266(11) 0.072(2) Uani 1 1 d . . . . .
 H38A H 0.269588 0.410038 0.351822 0.087 Uiso 1 1 calc R U . . .
 C5A C 0.2913(2) 0.7094(2) 0.0059(12) 0.083(3) Uani 1 1 d . . . . .
 H5A H 0.298567 0.720988 -0.076068 0.100 Uiso 1 1 calc R U . . .
 C23 C 0.5596(2) 0.8862(2) 0.3323(12) 0.075(3) Uani 1 1 d . . . . .
 C27 C 0.5770(2) 0.9057(2) 0.2447(11) 0.070(2) Uani 1 1 d . . . . .
 H27 H 0.583438 0.898837 0.151230 0.084 Uiso 1 1 calc R U . . .
 C40 C 0.70342(19) 0.5912(2) -0.0015(10) 0.069(2) Uani 1 1 d . . . . .
 H40 H 0.711428 0.576268 -0.069497 0.083 Uiso 1 1 calc R U . . .
 C38 C 0.6802(2) 0.6335(2) 0.1971(12) 0.079(3) Uani 1 1 d . . . . .
 H38 H 0.672833 0.647826 0.268882 0.094 Uiso 1 1 calc R U . . .
 C42 C 0.7513(2) 0.5827(3) 0.1374(12) 0.083(3) Uani 1 1 d . . . . .
 H42D H 0.749277 0.559765 0.123376 0.124 Uiso 1 1 calc R U . . .
 H42E H 0.758599 0.587058 0.236314 0.124 Uiso 1 1 calc R U . . .
 H42F H 0.766765 0.591244 0.067998 0.124 Uiso 1 1 calc R U . . .
 C21 C 0.5347(2) 0.8353(2) 0.3309(14) 0.085(3) Uani 1 1 d . . . . .
 H21 H 0.528890 0.841196 0.426746 0.102 Uiso 1 1 calc R U . . .
 C28 C 0.5848(2) 0.9788(2) 0.4639(15) 0.094(4) Uani 1 1 d . . . . .
 H28D H 0.597234 0.978442 0.553724 0.141 Uiso 1 1 calc R U . . .
 H28E H 0.565304 0.991007 0.479195 0.141 Uiso 1 1 calc R U . . .
 H28F H 0.597367 0.988689 0.386701 0.141 Uiso 1 1 calc R U . . .
 C22 C 0.5514(2) 0.8543(3) 0.2632(11) 0.079(2) Uani 1 1 d . . . . .
 H22 H 0.559006 0.849170 0.169260 0.095 Uiso 1 1 calc R U . . .
 C40A C 0.1918(2) 0.3775(2) 0.2502(13) 0.080(2) Uani 1 1 d . . . . .
 H40A H 0.172050 0.368694 0.220540 0.096 Uiso 1 1 calc R U . . .
 C39 C 0.7094(2) 0.6192(3) 0.2102(13) 0.085(3) Uani 1 1 d . . . . .
 H39 H 0.722452 0.624445 0.290663 0.102 Uiso 1 1 calc R U . . .
 C39A C 0.2413(3) 0.3709(3) 0.3564(15) 0.094(3) Uani 1 1 d . . . . .
 H39A H 0.256224 0.357426 0.403317 0.113 Uiso 1 1 calc R U . . .
 C42A C 0.2042(4) 0.3254(3) 0.349(2) 0.141(7) Uani 1 1 d . . . . .
 H42A H 0.191844 0.316750 0.268221 0.211 Uiso 1 1 calc R U . . .
 H42B H 0.191556 0.324139 0.438355 0.211 Uiso 1 1 calc R U . . .
 H42C H 0.223737 0.313113 0.361055 0.211 Uiso 1 1 calc R U . . .
 I4 I 0.11671(16) 0.4484(4) 0.1264(12) 0.110(3) Uani 0.43(3) 1 d . . P A 1
 I4A I 0.11253(15) 0.4297(7) 0.1443(4) 0.148(5) Uani 0.57(3) 1 d . . P A 2


_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
 N1A C26A 1.348(9) . ?
 N1A C25A 1.354(8) . ?
 N1A C28A 1.462(9) . ?
 N1 C26 1.330(11) . ?
 N1 C25 1.322(10) . ?
 N1 C28 1.474(10) . ?
 C3 C8 1.405(9) . ?
 C3 C1 1.491(9) . ?
 C3 C4 1.391(9) . ?
 C30A H30A 0.9500 . ?
 C30A C29A 1.411(9) . ?
 C30A C31A 1.388(10) . ?
 C23A C22A 1.459(9) . ?
 C23A C27A 1.402(9) . ?
 C23A C24A 1.405(9) . ?
 C8 H8 0.9500 . ?
 C8 C7 1.382(10) . ?
 C32 C33 1.389(10) . ?
 C32 C35 1.455(9) . ?
 C32 C31 1.399(10) . ?
 C20A H20A 0.9500 . ?
 C20A C19A 1.373(9) . ?
 C20A C15A 1.372(9) . ?
 C29 C2 1.487(9) . ?
 C29 C30 1.391(9) . ?
 C29 C34 1.385(9) . ?
 C32A C31A 1.392(9) . ?
 C32A C33A 1.407(10) . ?
 C32A C35A 1.457(10) . ?
 C9 C2 1.502(9) . ?
 C9 C10 1.397(10) . ?
 C9 C14 1.361(10) . ?
 C9A C2A 1.516(9) . ?
 C9A C14A 1.376(9) . ?
 C9A C10A 1.396(10) . ?
 C18A C19A 1.398(9) . ?
 C18A C21A 1.455(9) . ?
 C18A C17A 1.390(9) . ?
 C22A H22A 0.9500 . ?
 C22A C21A 1.342(9) . ?
 C1A C15A 1.519(9) . ?
 C1A C3A 1.494(10) . ?
 C1A C2A 1.331(9) . ?
 C2 C1 1.350(9) . ?
 C34A H34A 0.9500 . ?
 C34A C29A 1.403(9) . ?
 C34A C33A 1.352(10) . ?
 C29A C2A 1.474(10) . ?
 C19A H19A 0.9500 . ?
 C1 C15 1.488(9) . ?
 C31A H31A 0.9500 . ?
 C33A H33A 0.9500 . ?
 C15A C16A 1.397(10) . ?
 C3A C8A 1.378(10) . ?
 C3A C4A 1.384(10) . ?
 N2 C40 1.305(12) . ?
 N2 C42 1.484(10) . ?
 N2 C39 1.333(12) . ?
 C21A H21A 0.9500 . ?
 C30 H30 0.9500 . ?
 C30 C31 1.383(9) . ?
 C27A H27A 0.9500 . ?
 C27A C26A 1.370(10) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.394(9) . ?
 C15 C16 1.394(9) . ?
 C15 C20 1.398(9) . ?
 C16 H16 0.9500 . ?
 C16 C17 1.370(10) . ?
 C24A H24A 0.9500 . ?
 C24A C25A 1.379(9) . ?
 C34 H34 0.9500 . ?
 C34 C33 1.389(9) . ?
 C14A H14A 0.9500 . ?
 C14A C13A 1.414(11) . ?
 C7 H7 0.9500 . ?
 C7 C6 1.381(12) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.362(11) . ?
 C26A H26A 0.9500 . ?
 C33 H33 0.9500 . ?
 C35 H35 0.9500 . ?
 C35 C36 1.329(10) . ?
 C31 H31 0.9500 . ?
 C35A H35A 0.9500 . ?
 C35A C36A 1.370(10) . ?
 C25A H25A 0.9500 . ?
 C10A H10A 0.9500 . ?
 C10A C11A 1.387(10) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.367(10) . ?
 C6 H6 0.9500 . ?
 C16A H16A 0.9500 . ?
 C16A C17A 1.382(10) . ?
 C8A H8A 0.9500 . ?
 C8A C7A 1.401(11) . ?
 C17A H17A 0.9500 . ?
 C37A C36A 1.441(11) . ?
 C37A C41A 1.377(12) . ?
 C37A C38A 1.414(12) . ?
 C20 H20 0.9500 . ?
 C20 C19 1.360(11) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.386(12) . ?
 C36A H36A 0.9500 . ?
 C36 H36 0.9500 . ?
 C36 C37 1.462(10) . ?
 C28A H28A 0.9800 . ?
 C28A H28B 0.9800 . ?
 C28A H28C 0.9800 . ?
 C14 H14 0.9500 . ?
 C14 C13 1.410(11) . ?
 C11A H11A 0.9500 . ?
 C11A C12A 1.387(12) . ?
 C13A H13A 0.9500 . ?
 C13A C12A 1.366(12) . ?
 C26 H26 0.9500 . ?
 C26 C27 1.340(13) . ?
 C12A H12A 0.9500 . ?
 C25 H25 0.9500 . ?
 C25 C24 1.399(13) . ?
 C37 C41 1.391(11) . ?
 C37 C38 1.387(13) . ?
 C41A H41A 0.9500 . ?
 C41A C40A 1.366(13) . ?
 C13 H13 0.9500 . ?
 C13 C12 1.374(14) . ?
 C41 H41 0.9500 . ?
 C41 C40 1.390(11) . ?
 C4A H4A 0.9500 . ?
 C4A C5A 1.392(13) . ?
 C18 C19 1.409(13) . ?
 C18 C21 1.525(13) . ?
 C6A H6A 0.9500 . ?
 C6A C7A 1.367(14) . ?
 C6A C5A 1.367(15) . ?
 C7A H7A 0.9500 . ?
 N2A C40A 1.313(13) . ?
 N2A C39A 1.360(15) . ?
 N2A C42A 1.499(14) . ?
 C19 H19 0.9500 . ?
 C11 H11 0.9500 . ?
 C11 C12 1.361(13) . ?
 C24 H24 0.9500 . ?
 C24 C23 1.377(15) . ?
 C12 H12 0.9500 . ?
 C38A H38A 0.9500 . ?
 C38A C39A 1.383(14) . ?
 C5A H5A 0.9500 . ?
 C23 C27 1.365(14) . ?
 C23 C22 1.527(14) . ?
 C27 H27 0.9500 . ?
 C40 H40 0.9500 . ?
 C38 H38 0.9500 . ?
 C38 C39 1.373(12) . ?
 C42 H42D 0.9800 . ?
 C42 H42E 0.9800 . ?
 C42 H42F 0.9800 . ?
 C21 H21 0.9500 . ?
 C21 C22 1.235(14) . ?
 C28 H28D 0.9800 . ?
 C28 H28E 0.9800 . ?
 C28 H28F 0.9800 . ?
 C22 H22 0.9500 . ?
 C40A H40A 0.9500 . ?
 C39 H39 0.9500 . ?
 C39A H39A 0.9500 . ?
 C42A H42A 0.9800 . ?
 C42A H42B 0.9800 . ?
 C42A H42C 0.9800 . ?

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
 C26A N1A C25A 120.4(6) . . ?
 C26A N1A C28A 119.5(6) . . ?
 C25A N1A C28A 120.1(6) . . ?
 C26 N1 C28 120.7(8) . . ?
 C25 N1 C26 119.0(7) . . ?
 C25 N1 C28 120.3(8) . . ?
 C8 C3 C1 123.2(6) . . ?
 C4 C3 C8 118.1(6) . . ?
 C4 C3 C1 118.7(6) . . ?
 C29A C30A H30A 119.7 . . ?
 C31A C30A H30A 119.7 . . ?
 C31A C30A C29A 120.6(6) . . ?
 C27A C23A C22A 119.0(6) . . ?
 C27A C23A C24A 117.2(6) . . ?
 C24A C23A C22A 123.8(6) . . ?
 C3 C8 H8 120.0 . . ?
 C7 C8 C3 120.0(6) . . ?
 C7 C8 H8 120.0 . . ?
 C33 C32 C35 121.9(6) . . ?
 C33 C32 C31 118.6(6) . . ?
 C31 C32 C35 119.4(6) . . ?
 C19A C20A H20A 119.5 . . ?
 C15A C20A H20A 119.5 . . ?
 C15A C20A C19A 121.1(6) . . ?
 C30 C29 C2 122.9(6) . . ?
 C34 C29 C2 118.7(6) . . ?
 C34 C29 C30 118.4(6) . . ?
 C31A C32A C33A 117.5(6) . . ?
 C31A C32A C35A 122.7(6) . . ?
 C33A C32A C35A 119.8(6) . . ?
 C10 C9 C2 119.4(6) . . ?
 C14 C9 C2 121.3(6) . . ?
 C14 C9 C10 119.1(6) . . ?
 C14A C9A C2A 119.9(6) . . ?
 C14A C9A C10A 120.4(6) . . ?
 C10A C9A C2A 119.6(6) . . ?
 C19A C18A C21A 122.7(6) . . ?
 C17A C18A C19A 117.7(6) . . ?
 C17A C18A C21A 119.6(6) . . ?
 C23A C22A H22A 117.1 . . ?
 C21A C22A C23A 125.9(6) . . ?
 C21A C22A H22A 117.1 . . ?
 C3A C1A C15A 114.6(5) . . ?
 C2A C1A C15A 121.8(6) . . ?
 C2A C1A C3A 123.5(6) . . ?
 C29 C2 C9 112.1(5) . . ?
 C1 C2 C29 124.0(5) . . ?
 C1 C2 C9 123.7(6) . . ?
 C29A C34A H34A 118.5 . . ?
 C33A C34A H34A 118.5 . . ?
 C33A C34A C29A 122.9(6) . . ?
 C30A C29A C2A 120.8(6) . . ?
 C34A C29A C30A 116.5(6) . . ?
 C34A C29A C2A 122.7(6) . . ?
 C20A C19A C18A 120.9(6) . . ?
 C20A C19A H19A 119.5 . . ?
 C18A C19A H19A 119.5 . . ?
 C2 C1 C3 122.6(5) . . ?
 C2 C1 C15 123.1(6) . . ?
 C15 C1 C3 114.3(5) . . ?
 C30A C31A C32A 121.6(6) . . ?
 C30A C31A H31A 119.2 . . ?
 C32A C31A H31A 119.2 . . ?
 C32A C33A H33A 119.6 . . ?
 C34A C33A C32A 120.9(6) . . ?
 C34A C33A H33A 119.6 . . ?
 C20A C15A C1A 119.8(6) . . ?
 C20A C15A C16A 119.1(6) . . ?
 C16A C15A C1A 121.0(6) . . ?
 C8A C3A C1A 121.5(6) . . ?
 C8A C3A C4A 118.3(7) . . ?
 C4A C3A C1A 120.2(6) . . ?
 C40 N2 C42 119.9(8) . . ?
 C40 N2 C39 120.8(7) . . ?
 C39 N2 C42 119.3(8) . . ?
 C18A C21A H21A 117.3 . . ?
 C22A C21A C18A 125.3(6) . . ?
 C22A C21A H21A 117.3 . . ?
 C29 C30 H30 119.7 . . ?
 C31 C30 C29 120.6(6) . . ?
 C31 C30 H30 119.7 . . ?
 C23A C27A H27A 119.8 . . ?
 C26A C27A C23A 120.5(6) . . ?
 C26A C27A H27A 119.8 . . ?
 C3 C4 H4 119.7 . . ?
 C3 C4 C5 120.6(6) . . ?
 C5 C4 H4 119.7 . . ?
 C16 C15 C1 119.8(6) . . ?
 C16 C15 C20 117.4(6) . . ?
 C20 C15 C1 122.4(6) . . ?
 C15 C16 H16 119.3 . . ?
 C17 C16 C15 121.5(7) . . ?
 C17 C16 H16 119.3 . . ?
 C23A C24A H24A 119.9 . . ?
 C25A C24A C23A 120.1(6) . . ?
 C25A C24A H24A 119.9 . . ?
 C1A C2A C9A 120.5(6) . . ?
 C1A C2A C29A 124.5(6) . . ?
 C29A C2A C9A 115.0(5) . . ?
 C29 C34 H34 119.2 . . ?
 C29 C34 C33 121.6(6) . . ?
 C33 C34 H34 119.2 . . ?
 C9A C14A H14A 120.3 . . ?
 C9A C14A C13A 119.3(7) . . ?
 C13A C14A H14A 120.3 . . ?
 C8 C7 H7 119.4 . . ?
 C6 C7 C8 121.2(7) . . ?
 C6 C7 H7 119.4 . . ?
 C4 C5 H5 119.6 . . ?
 C6 C5 C4 120.8(7) . . ?
 C6 C5 H5 119.6 . . ?
 N1A C26A C27A 121.1(6) . . ?
 N1A C26A H26A 119.5 . . ?
 C27A C26A H26A 119.5 . . ?
 C32 C33 H33 120.0 . . ?
 C34 C33 C32 120.0(6) . . ?
 C34 C33 H33 120.0 . . ?
 C32 C35 H35 117.1 . . ?
 C36 C35 C32 125.8(7) . . ?
 C36 C35 H35 117.1 . . ?
 C32 C31 H31 119.6 . . ?
 C30 C31 C32 120.8(6) . . ?
 C30 C31 H31 119.6 . . ?
 C32A C35A H35A 117.1 . . ?
 C36A C35A C32A 125.7(6) . . ?
 C36A C35A H35A 117.1 . . ?
 N1A C25A C24A 120.7(6) . . ?
 N1A C25A H25A 119.6 . . ?
 C24A C25A H25A 119.6 . . ?
 C9A C10A H10A 120.4 . . ?
 C11A C10A C9A 119.2(7) . . ?
 C11A C10A H10A 120.4 . . ?
 C9 C10 H10 119.9 . . ?
 C11 C10 C9 120.1(7) . . ?
 C11 C10 H10 119.9 . . ?
 C7 C6 H6 120.4 . . ?
 C5 C6 C7 119.3(7) . . ?
 C5 C6 H6 120.4 . . ?
 C15A C16A H16A 120.1 . . ?
 C17A C16A C15A 119.7(6) . . ?
 C17A C16A H16A 120.1 . . ?
 C3A C8A H8A 119.6 . . ?
 C3A C8A C7A 120.7(8) . . ?
 C7A C8A H8A 119.6 . . ?
 C18A C17A H17A 119.3 . . ?
 C16A C17A C18A 121.4(6) . . ?
 C16A C17A H17A 119.3 . . ?
 C41A C37A C36A 125.1(7) . . ?
 C41A C37A C38A 117.0(8) . . ?
 C38A C37A C36A 117.9(7) . . ?
 C15 C20 H20 119.1 . . ?
 C19 C20 C15 121.8(7) . . ?
 C19 C20 H20 119.1 . . ?
 C16 C17 H17 119.7 . . ?
 C16 C17 C18 120.7(7) . . ?
 C18 C17 H17 119.7 . . ?
 C35A C36A C37A 124.5(7) . . ?
 C35A C36A H36A 117.7 . . ?
 C37A C36A H36A 117.7 . . ?
 C35 C36 H36 117.4 . . ?
 C35 C36 C37 125.2(8) . . ?
 C37 C36 H36 117.4 . . ?
 N1A C28A H28A 109.5 . . ?
 N1A C28A H28B 109.5 . . ?
 N1A C28A H28C 109.5 . . ?
 H28A C28A H28B 109.5 . . ?
 H28A C28A H28C 109.5 . . ?
 H28B C28A H28C 109.5 . . ?
 C9 C14 H14 119.6 . . ?
 C9 C14 C13 120.8(8) . . ?
 C13 C14 H14 119.6 . . ?
 C10A C11A H11A 119.5 . . ?
 C10A C11A C12A 120.9(8) . . ?
 C12A C11A H11A 119.5 . . ?
 C14A C13A H13A 119.7 . . ?
 C12A C13A C14A 120.5(7) . . ?
 C12A C13A H13A 119.7 . . ?
 N1 C26 H26 118.1 . . ?
 N1 C26 C27 123.9(8) . . ?
 C27 C26 H26 118.1 . . ?
 C11A C12A H12A 120.2 . . ?
 C13A C12A C11A 119.6(7) . . ?
 C13A C12A H12A 120.2 . . ?
 N1 C25 H25 120.0 . . ?
 N1 C25 C24 120.0(8) . . ?
 C24 C25 H25 120.0 . . ?
 C41 C37 C36 119.6(8) . . ?
 C38 C37 C36 122.2(7) . . ?
 C38 C37 C41 118.1(7) . . ?
 C37A C41A H41A 119.5 . . ?
 C40A C41A C37A 121.0(9) . . ?
 C40A C41A H41A 119.5 . . ?
 C14 C13 H13 120.8 . . ?
 C12 C13 C14 118.4(7) . . ?
 C12 C13 H13 120.8 . . ?
 C37 C41 H41 120.1 . . ?
 C40 C41 C37 119.8(8) . . ?
 C40 C41 H41 120.1 . . ?
 C3A C4A H4A 119.4 . . ?
 C3A C4A C5A 121.2(8) . . ?
 C5A C4A H4A 119.4 . . ?
 C17 C18 C19 118.4(7) . . ?
 C17 C18 C21 113.3(9) . . ?
 C19 C18 C21 128.1(9) . . ?
 C7A C6A H6A 119.7 . . ?
 C5A C6A H6A 119.7 . . ?
 C5A C6A C7A 120.7(8) . . ?
 C8A C7A H7A 120.2 . . ?
 C6A C7A C8A 119.6(8) . . ?
 C6A C7A H7A 120.2 . . ?
 C40A N2A C39A 120.6(9) . . ?
 C40A N2A C42A 119.6(10) . . ?
 C39A N2A C42A 119.8(10) . . ?
 C20 C19 C18 120.2(7) . . ?
 C20 C19 H19 119.9 . . ?
 C18 C19 H19 119.9 . . ?
 C10 C11 H11 119.7 . . ?
 C12 C11 C10 120.6(8) . . ?
 C12 C11 H11 119.7 . . ?
 C25 C24 H24 120.1 . . ?
 C23 C24 C25 119.8(8) . . ?
 C23 C24 H24 120.1 . . ?
 C13 C12 H12 119.6 . . ?
 C11 C12 C13 120.9(7) . . ?
 C11 C12 H12 119.6 . . ?
 C37A C38A H38A 120.2 . . ?
 C39A C38A C37A 119.5(9) . . ?
 C39A C38A H38A 120.2 . . ?
 C4A C5A H5A 120.3 . . ?
 C6A C5A C4A 119.5(8) . . ?
 C6A C5A H5A 120.3 . . ?
 C24 C23 C22 128.0(10) . . ?
 C27 C23 C24 118.2(8) . . ?
 C27 C23 C22 113.8(10) . . ?
 C26 C27 C23 119.1(9) . . ?
 C26 C27 H27 120.5 . . ?
 C23 C27 H27 120.5 . . ?
 N2 C40 C41 120.6(8) . . ?
 N2 C40 H40 119.7 . . ?
 C41 C40 H40 119.7 . . ?
 C37 C38 H38 120.8 . . ?
 C39 C38 C37 118.5(9) . . ?
 C39 C38 H38 120.8 . . ?
 N2 C42 H42D 109.5 . . ?
 N2 C42 H42E 109.5 . . ?
 N2 C42 H42F 109.5 . . ?
 H42D C42 H42E 109.5 . . ?
 H42D C42 H42F 109.5 . . ?
 H42E C42 H42F 109.5 . . ?
 C18 C21 H21 116.6 . . ?
 C22 C21 C18 126.9(13) . . ?
 C22 C21 H21 116.6 . . ?
 N1 C28 H28D 109.5 . . ?
 N1 C28 H28E 109.5 . . ?
 N1 C28 H28F 109.5 . . ?
 H28D C28 H28E 109.5 . . ?
 H28D C28 H28F 109.5 . . ?
 H28E C28 H28F 109.5 . . ?
 C23 C22 H22 120.4 . . ?
 C21 C22 C23 119.2(11) . . ?
 C21 C22 H22 120.4 . . ?
 C41A C40A H40A 119.2 . . ?
 N2A C40A C41A 121.6(9) . . ?
 N2A C40A H40A 119.2 . . ?
 N2 C39 C38 122.2(10) . . ?
 N2 C39 H39 118.9 . . ?
 C38 C39 H39 118.9 . . ?
 N2A C39A C38A 120.2(9) . . ?
 N2A C39A H39A 119.9 . . ?
 C38A C39A H39A 119.9 . . ?
 N2A C42A H42A 109.5 . . ?
 N2A C42A H42B 109.5 . . ?
 N2A C42A H42C 109.5 . . ?
 H42A C42A H42B 109.5 . . ?
 H42A C42A H42C 109.5 . . ?
 H42B C42A H42C 109.5 . . ?

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 C26 C27 C23 0.1(12) . . . . ?
 N1 C25 C24 C23 -1.4(12) . . . . ?
 C3 C8 C7 C6 -0.5(10) . . . . ?
 C3 C1 C15 C16 60.5(7) . . . . ?
 C3 C1 C15 C20 -112.4(7) . . . . ?
 C3 C4 C5 C6 0.4(10) . . . . ?
 C30A C29A C2A C9A -138.8(6) . . . . ?
 C30A C29A C2A C1A 42.1(9) . . . . ?
 C23A C22A C21A C18A 177.4(6) . . . . ?
 C23A C27A C26A N1A 2.1(10) . . . . ?
 C23A C24A C25A N1A -1.1(10) . . . . ?
 C8 C3 C1 C2 47.6(9) . . . . ?
 C8 C3 C1 C15 -135.3(6) . . . . ?
 C8 C3 C4 C5 -0.9(9) . . . . ?
 C8 C7 C6 C5 -0.1(11) . . . . ?
 C32 C35 C36 C37 -174.0(7) . . . . ?
 C20A C15A C16A C17A -2.4(11) . . . . ?
 C29 C2 C1 C3 -180.0(5) . . . . ?
 C29 C2 C1 C15 3.1(9) . . . . ?
 C29 C30 C31 C32 1.7(10) . . . . ?
 C29 C34 C33 C32 1.1(10) . . . . ?
 C32A C35A C36A C37A 175.8(6) . . . . ?
 C9 C2 C1 C3 4.2(9) . . . . ?
 C9 C2 C1 C15 -172.7(6) . . . . ?
 C9 C10 C11 C12 -0.4(12) . . . . ?
 C9 C14 C13 C12 2.1(11) . . . . ?
 C9A C14A C13A C12A -0.1(11) . . . . ?
 C9A C10A C11A C12A -0.9(12) . . . . ?
 C22A C23A C27A C26A 178.4(6) . . . . ?
 C22A C23A C24A C25A -178.9(6) . . . . ?
 C1A C15A C16A C17A 178.1(7) . . . . ?
 C1A C3A C8A C7A 178.2(7) . . . . ?
 C1A C3A C4A C5A -179.1(8) . . . . ?
 C2 C29 C30 C31 177.9(6) . . . . ?
 C2 C29 C34 C33 -179.5(6) . . . . ?
 C2 C9 C10 C11 174.3(7) . . . . ?
 C2 C9 C14 C13 -175.1(6) . . . . ?
 C2 C1 C15 C16 -122.3(7) . . . . ?
 C2 C1 C15 C20 64.8(9) . . . . ?
 C34A C29A C2A C9A 38.5(8) . . . . ?
 C34A C29A C2A C1A -140.5(6) . . . . ?
 C29A C30A C31A C32A 0.8(9) . . . . ?
 C29A C34A C33A C32A -0.6(10) . . . . ?
 C19A C20A C15A C1A 179.5(6) . . . . ?
 C19A C20A C15A C16A -0.1(10) . . . . ?
 C19A C18A C21A C22A 7.2(10) . . . . ?
 C19A C18A C17A C16A 0.6(11) . . . . ?
 C1 C3 C8 C7 -179.4(6) . . . . ?
 C1 C3 C4 C5 179.5(5) . . . . ?
 C1 C15 C16 C17 -172.0(6) . . . . ?
 C1 C15 C20 C19 170.0(7) . . . . ?
 C31A C30A C29A C34A -1.5(8) . . . . ?
 C31A C30A C29A C2A 176.0(5) . . . . ?
 C31A C32A C33A C34A -0.1(9) . . . . ?
 C31A C32A C35A C36A -7.9(10) . . . . ?
 C33A C32A C31A C30A 0.0(9) . . . . ?
 C33A C32A C35A C36A 174.4(6) . . . . ?
 C33A C34A C29A C30A 1.4(9) . . . . ?
 C33A C34A C29A C2A -176.0(6) . . . . ?
 C15A C20A C19A C18A 2.9(10) . . . . ?
 C15A C1A C3A C8A -124.0(7) . . . . ?
 C15A C1A C3A C4A 53.4(9) . . . . ?
 C15A C1A C2A C9A -166.7(6) . . . . ?
 C15A C1A C2A C29A 12.3(10) . . . . ?
 C15A C16A C17A C18A 2.1(13) . . . . ?
 C3A C1A C15A C20A -118.6(7) . . . . ?
 C3A C1A C15A C16A 61.0(9) . . . . ?
 C3A C1A C2A C9A 9.6(10) . . . . ?
 C3A C1A C2A C29A -171.3(6) . . . . ?
 C3A C8A C7A C6A 0.9(13) . . . . ?
 C3A C4A C5A C6A 0.7(15) . . . . ?
 C21A C18A C19A C20A 176.2(6) . . . . ?
 C21A C18A C17A C16A -178.7(7) . . . . ?
 C30 C29 C2 C9 -128.0(6) . . . . ?
 C30 C29 C2 C1 55.7(9) . . . . ?
 C30 C29 C34 C33 -2.1(9) . . . . ?
 C27A C23A C22A C21A 174.3(6) . . . . ?
 C27A C23A C24A C25A 2.0(9) . . . . ?
 C4 C3 C8 C7 1.0(9) . . . . ?
 C4 C3 C1 C2 -132.9(6) . . . . ?
 C4 C3 C1 C15 44.3(7) . . . . ?
 C4 C5 C6 C7 0.1(10) . . . . ?
 C15 C16 C17 C18 1.5(11) . . . . ?
 C15 C20 C19 C18 2.0(12) . . . . ?
 C16 C15 C20 C19 -3.1(10) . . . . ?
 C16 C17 C18 C19 -2.6(11) . . . . ?
 C16 C17 C18 C21 173.7(7) . . . . ?
 C24A C23A C22A C21A -4.7(11) . . . . ?
 C24A C23A C27A C26A -2.5(9) . . . . ?
 C2A C9A C14A C13A -175.5(6) . . . . ?
 C2A C9A C10A C11A 176.0(7) . . . . ?
 C2A C1A C15A C20A 58.1(9) . . . . ?
 C2A C1A C15A C16A -122.4(8) . . . . ?
 C2A C1A C3A C8A 59.5(10) . . . . ?
 C2A C1A C3A C4A -123.1(8) . . . . ?
 C34 C29 C2 C9 49.2(7) . . . . ?
 C34 C29 C2 C1 -127.0(7) . . . . ?
 C34 C29 C30 C31 0.6(9) . . . . ?
 C14A C9A C2A C1A -126.5(7) . . . . ?
 C14A C9A C2A C29A 54.3(8) . . . . ?
 C14A C9A C10A C11A 0.2(11) . . . . ?
 C14A C13A C12A C11A -0.5(12) . . . . ?
 C26A N1A C25A C24A 0.6(9) . . . . ?
 C33 C32 C35 C36 -5.0(11) . . . . ?
 C33 C32 C31 C30 -2.6(9) . . . . ?
 C35 C32 C33 C34 178.6(6) . . . . ?
 C35 C32 C31 C30 179.9(6) . . . . ?
 C35 C36 C37 C41 166.4(7) . . . . ?
 C35 C36 C37 C38 -9.7(12) . . . . ?
 C31 C32 C33 C34 1.2(9) . . . . ?
 C31 C32 C35 C36 172.3(7) . . . . ?
 C35A C32A C31A C30A -177.8(6) . . . . ?
 C35A C32A C33A C34A 177.7(6) . . . . ?
 C25A N1A C26A C27A -1.1(9) . . . . ?
 C10A C9A C2A C1A 57.7(9) . . . . ?
 C10A C9A C2A C29A -121.4(7) . . . . ?
 C10A C9A C14A C13A 0.3(10) . . . . ?
 C10A C11A C12A C13A 1.0(13) . . . . ?
 C10 C9 C2 C29 -112.1(6) . . . . ?
 C10 C9 C2 C1 64.2(8) . . . . ?
 C10 C9 C14 C13 0.0(10) . . . . ?
 C10 C11 C12 C13 2.6(13) . . . . ?
 C8A C3A C4A C5A -1.6(12) . . . . ?
 C17A C18A C19A C20A -3.1(10) . . . . ?
 C17A C18A C21A C22A -173.6(7) . . . . ?
 C37A C41A C40A N2A 1.7(16) . . . . ?
 C37A C38A C39A N2A 0.7(17) . . . . ?
 C20 C15 C16 C17 1.3(10) . . . . ?
 C17 C18 C19 C20 0.9(12) . . . . ?
 C17 C18 C21 C22 -172.4(9) . . . . ?
 C36A C37A C41A C40A -179.0(8) . . . . ?
 C36A C37A C38A C39A 177.9(9) . . . . ?
 C36 C37 C41 C40 -173.5(7) . . . . ?
 C36 C37 C38 C39 175.6(9) . . . . ?
 C28A N1A C26A C27A -179.1(6) . . . . ?
 C28A N1A C25A C24A 178.6(6) . . . . ?
 C14 C9 C2 C29 63.0(8) . . . . ?
 C14 C9 C2 C1 -120.8(7) . . . . ?
 C14 C9 C10 C11 -0.8(10) . . . . ?
 C14 C13 C12 C11 -3.4(12) . . . . ?
 C26 N1 C25 C24 -0.6(11) . . . . ?
 C25 N1 C26 C27 1.3(11) . . . . ?
 C25 C24 C23 C27 2.7(12) . . . . ?
 C25 C24 C23 C22 -177.5(8) . . . . ?
 C37 C41 C40 N2 -2.2(13) . . . . ?
 C37 C38 C39 N2 -2.2(17) . . . . ?
 C41A C37A C36A C35A 5.0(12) . . . . ?
 C41A C37A C38A C39A -2.1(14) . . . . ?
 C41 C37 C38 C39 -0.5(14) . . . . ?
 C4A C3A C8A C7A 0.8(12) . . . . ?
 C18 C21 C22 C23 176.0(8) . . . . ?
 C7A C6A C5A C4A 1.1(16) . . . . ?
 C19 C18 C21 C22 3.5(15) . . . . ?
 C24 C23 C27 C26 -2.1(12) . . . . ?
 C24 C23 C22 C21 2.9(14) . . . . ?
 C38A C37A C36A C35A -174.9(7) . . . . ?
 C38A C37A C41A C40A 1.0(13) . . . . ?
 C5A C6A C7A C8A -1.9(15) . . . . ?
 C27 C23 C22 C21 -177.3(9) . . . . ?
 C40 N2 C39 C38 2.8(16) . . . . ?
 C38 C37 C41 C40 2.7(12) . . . . ?
 C42 N2 C40 C41 -179.8(8) . . . . ?
 C42 N2 C39 C38 -177.9(10) . . . . ?
 C21 C18 C19 C20 -174.8(8) . . . . ?
 C28 N1 C26 C27 -177.0(8) . . . . ?
 C28 N1 C25 C24 177.7(8) . . . . ?
 C22 C23 C27 C26 178.1(7) . . . . ?
 C40A N2A C39A C38A 1.9(19) . . . . ?
 C39 N2 C40 C41 -0.5(13) . . . . ?
 C39A N2A C40A C41A -3.2(18) . . . . ?
 C42A N2A C40A C41A 179.8(13) . . . . ?
 C42A N2A C39A C38A 178.9(13) . . . . ?

_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  1.503
_oxdiff_exptl_absorpt_empirical_full_min  0.706
