data_ex16063_refinalized
_audit_creation_date              2016-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_id_orcid     ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_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. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common             ?
_chemical_name_systematic         ?
_chemical_formula_moiety          'C36 H22 N2 O2'
_chemical_formula_sum             'C36 H22 N2 O2'
_chemical_formula_weight          514.55
_chemical_melting_point           ?
_chemical_oxdiff_formula          'C13 H22 N2 O2'
_chemical_oxdiff_usercomment      '@ 120 K DS62b4'
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'
 'O' 'O' 0.0492 0.0322 '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       'triclinic'
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'

_cell_length_a                    8.0600(3)
_cell_length_b                    14.4246(6)
_cell_length_c                    22.2318(8)
_cell_angle_alpha                 88.315(3)
_cell_angle_beta                  79.652(3)
_cell_angle_gamma                 86.713(3)
_cell_volume                      2538.01(17)
_cell_formula_units_Z             4
_cell_measurement_reflns_used     13909
_cell_measurement_temperature     120.00(10)
_cell_measurement_theta_max       76.2360
_cell_measurement_theta_min       4.0060
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     0.663
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_correction_T_min   0.637
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43h (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             'pale red'
_exptl_crystal_colour_primary     red
_exptl_crystal_density_diffrn     1.347
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        plate
_exptl_crystal_F_000              1072
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 -1 0 0.0364
 0 1 0 0.0364
 -5 -5 -4 0.1973
 -4 5 -4 0.1951
 0 0 1 0.0115
 0 0 -1 0.0115
 1 -1 1 0.1950

_exptl_crystal_size_max           0.491
_exptl_crystal_size_mid           0.073
_exptl_crystal_size_min           0.023
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
 -0.0002 -0.9992 -0.0004 -0.0245 0.0545 0.0887
 0.0002 0.9992 0.0004 0.0245 -0.0545 -0.0887
 -4.9930 -4.9940 -3.9996 0.1437 -0.5131 0.9308
 -3.9919 4.9971 -3.9954 0.3896 -0.8866 -0.0483
 -0.0004 0.0006 0.9993 -0.0679 -0.0174 -0.0065
 0.0004 -0.0006 -0.9993 0.0679 0.0174 0.0065
 0.9980 -0.9995 0.9989 -0.0913 0.2080 -0.0101

_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0801
_diffrn_reflns_av_unetI/netI      0.0635
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_number             41235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full         67.684
_diffrn_reflns_theta_max          76.407
_diffrn_reflns_theta_min          3.069
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       120.00(10)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  5.1574
_diffrn_detector_type             Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -114.00 -57.00   1.00    5.00    --  -43.17-150.00  -8.00   57
  2  ω   -113.00 -17.00   1.00    5.00    --  -43.17 -57.00 -90.00   96
  3  ω   -114.00 -58.00   1.00    5.00    --  -43.17-148.00  30.85   56
  4  ω    -70.00  27.00   1.00    5.00    --  -43.17  57.00  60.00   97
  5  ω     23.00  98.00   1.00    5.00    --   43.17-125.00-150.00   75
  6  ω     21.00 116.00   1.00    5.00    --   43.17  38.00-150.00   95
  7  ω     41.00 139.00   1.00   23.00    --  111.00 -61.00  90.00   98
  8  ω     87.00 178.00   1.00   23.00    --  111.00  30.00-180.00   91
  9  ω     94.00 178.00   1.00   23.00    --  111.00 125.00   0.00   84
 10  ω     87.00 178.00   1.00   23.00    --  111.00  30.00 150.00   91
 11  ω     85.00 178.00   1.00   23.00    --  111.00  52.00 -95.38   93
 12  ω     39.00 121.00   1.00   23.00    --  111.00-125.00-120.00   82
 13  ω     30.00 109.00   1.00   23.00    --  111.00 -94.00  90.00   79
 14  ω     94.00 178.00   1.00   23.00    --  111.00 125.00  90.00   84
 15  ω     40.00 135.00   1.00   23.00    --  111.00 -45.00 -60.00   95
 16  ω     30.00 109.00   1.00   23.00    --  111.00 -94.00  30.00   79
 17  ω     39.00 121.00   1.00   23.00    --  111.00-125.00  30.00   82
 18  ω     30.00 109.00   1.00   23.00    --  111.00 -94.00 -60.00   79
 19  ω     83.00 178.00   1.00   23.00    --  111.00  61.00-180.00   95
 20  ω     87.00 178.00   1.00   23.00    --  111.00  30.00-120.00   91
 21  ω     30.00 109.00   1.00   23.00    --  111.00 -94.00  60.00   79
 22  ω     39.00 121.00   1.00   23.00    --  111.00-125.00-150.00   82
 23  ω     39.00 121.00   1.00   23.00    --  111.00-125.00   0.00   82
 24  ω     39.00 121.00   1.00   23.00    --  111.00-125.00 -90.00   82
 25  ω     39.00 121.00   1.00   23.00    --  111.00-125.00 120.00   82
 26  ω     83.00 178.00   1.00   23.00    --  111.00  61.00 150.00   95
 27  ω     37.00 142.00   1.00   23.00    --  111.00 -77.00  90.00  105
 28  ω     30.00 109.00   1.00   23.00    --  111.00 -94.00 -90.00   79
 29  ω     83.00 178.00   1.00   23.00    --  111.00  61.00  90.00   95
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method        'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11       0.0011420000
_diffrn_orient_matrix_UB_12       0.0245259000
_diffrn_orient_matrix_UB_13       -0.0679810000
_diffrn_orient_matrix_UB_21       0.1711843000
_diffrn_orient_matrix_UB_22       -0.0545355000
_diffrn_orient_matrix_UB_23       -0.0173303000
_diffrn_orient_matrix_UB_31       -0.0924791000
_diffrn_orient_matrix_UB_32       -0.0887285000
_diffrn_orient_matrix_UB_33       -0.0064862000
_diffrn_radiation_monochromator   mirror
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            CuK\a
_diffrn_radiation_wavelength      1.54184
_diffrn_source                    'micro-focus sealed X-ray tube'
_diffrn_source_type               'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 8620
_reflns_number_total              10517
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      74.33
_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.
;
_reflns_threshold_expression      'I > 2σ(I)'
_computing_cell_refinement        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.43h (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'XL (Sheldrick, 2008)'
_computing_structure_solution     'XS (Sheldrick, 2008)'
_refine_diff_density_max          0.255
_refine_diff_density_min          -0.342
_refine_diff_density_rms          0.062
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.013
_refine_ls_hydrogen_treatment     constr
_refine_ls_matrix_type            full
_refine_ls_number_parameters      721
_refine_ls_number_reflns          10517
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0676
_refine_ls_R_factor_gt            0.0553
_refine_ls_restrained_S_all       1.013
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0910P)²+0.3320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.1422
_refine_ls_wR_factor_ref          0.1522
_refine_special_details           ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C35(H35), C36(H36), C38(H38), C2'(H2'),
 C4'(H4'), C6'(H6'), C9'(H9'), C10'(H10'), C11'(H11'), C12'(H12'), C15'(H15'),
 C16'(H16'), C17'(H17'), C18'(H18'), C22'(H22'), C23'(H23'), C24'(H24'),
 C25'(H25'), C28'(H28'), C29'(H29'), C30'(H30'), C31'(H31'), C35'(H35'),
 C36'(H36'), C38'(H38')
;
_atom_sites_solution_hydrogens    geom
_atom_sites_solution_primary      direct
_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
 C1 C 0.5541(2) 0.76314(11) 0.26578(8) 0.0214(3) Uani 1 1 d . . . . .
 C2 C 0.6226(2) 0.84109(11) 0.28599(8) 0.0219(3) Uani 1 1 d . . . . .
 H2 H 0.6551 0.8404 0.3241 0.026 Uiso 1 1 calc R . . . .
 C3 C 0.6412(2) 0.91986(11) 0.24792(8) 0.0220(3) Uani 1 1 d . . . . .
 C4 C 0.5969(2) 0.91980(11) 0.19034(8) 0.0225(3) Uani 1 1 d . . . . .
 H4 H 0.6098 0.9727 0.1653 0.027 Uiso 1 1 calc R . . . .
 C5 C 0.5328(2) 0.84043(11) 0.16970(8) 0.0212(3) Uani 1 1 d . . . . .
 C6 C 0.5118(2) 0.76186(11) 0.20798(8) 0.0215(3) Uani 1 1 d . . . . .
 H6 H 0.4695 0.7089 0.1948 0.026 Uiso 1 1 calc R . . . .
 N7 N 0.52785(19) 0.68351(9) 0.30458(7) 0.0219(3) Uani 1 1 d . . . . .
 C8 C 0.5905(2) 0.59344(11) 0.28890(8) 0.0214(3) Uani 1 1 d . . . . .
 C9 C 0.7024(2) 0.56270(12) 0.23757(8) 0.0246(3) Uani 1 1 d . . . . .
 H9 H 0.7386 0.6029 0.2050 0.030 Uiso 1 1 calc R . . . .
 C10 C 0.7584(2) 0.46987(12) 0.23662(9) 0.0278(4) Uani 1 1 d . . . . .
 H10 H 0.8347 0.4476 0.2030 0.033 Uiso 1 1 calc R . . . .
 C11 C 0.7017(2) 0.40877(12) 0.28559(9) 0.0291(4) Uani 1 1 d . . . . .
 H11 H 0.7426 0.3471 0.2842 0.035 Uiso 1 1 calc R . . . .
 C12 C 0.5864(2) 0.43904(12) 0.33565(9) 0.0279(4) Uani 1 1 d . . . . .
 H12 H 0.5476 0.3980 0.3674 0.033 Uiso 1 1 calc R . . . .
 C13 C 0.5287(2) 0.53248(12) 0.33790(8) 0.0233(3) Uani 1 1 d . . . . .
 C14 C 0.4214(2) 0.58753(12) 0.38347(8) 0.0249(3) Uani 1 1 d . . . . .
 C15 C 0.3233(3) 0.56562(14) 0.43994(9) 0.0323(4) Uani 1 1 d . . . . .
 H15 H 0.3172 0.5043 0.4539 0.039 Uiso 1 1 calc R . . . .
 C16 C 0.2352(3) 0.63667(16) 0.47485(9) 0.0359(4) Uani 1 1 d . . . . .
 H16 H 0.1709 0.6230 0.5128 0.043 Uiso 1 1 calc R . . . .
 C17 C 0.2422(2) 0.72892(14) 0.45336(9) 0.0317(4) Uani 1 1 d . . . . .
 H17 H 0.1821 0.7755 0.4775 0.038 Uiso 1 1 calc R . . . .
 C18 C 0.3370(2) 0.75252(12) 0.39682(8) 0.0255(3) Uani 1 1 d . . . . .
 H18 H 0.3403 0.8138 0.3825 0.031 Uiso 1 1 calc R . . . .
 C19 C 0.4268(2) 0.68064(12) 0.36251(8) 0.0227(3) Uani 1 1 d . . . . .
 N20 N 0.70648(19) 1.00090(10) 0.26745(7) 0.0232(3) Uani 1 1 d . . . . .
 C21 C 0.6577(2) 1.04130(11) 0.32487(8) 0.0228(3) Uani 1 1 d . . . . .
 C22 C 0.5369(2) 1.01439(12) 0.37440(9) 0.0259(3) Uani 1 1 d . . . . .
 H22 H 0.4752 0.9623 0.3727 0.031 Uiso 1 1 calc R . . . .
 C23 C 0.5120(2) 1.06824(13) 0.42630(9) 0.0293(4) Uani 1 1 d . . . . .
 H23 H 0.4327 1.0515 0.4601 0.035 Uiso 1 1 calc R . . . .
 C24 C 0.6041(3) 1.14743(13) 0.42899(9) 0.0301(4) Uani 1 1 d . . . . .
 H24 H 0.5861 1.1818 0.4645 0.036 Uiso 1 1 calc R . . . .
 C25 C 0.7215(2) 1.17465(12) 0.37901(9) 0.0274(4) Uani 1 1 d . . . . .
 H25 H 0.7814 1.2275 0.3807 0.033 Uiso 1 1 calc R . . . .
 C26 C 0.7490(2) 1.12199(11) 0.32613(8) 0.0231(3) Uani 1 1 d . . . . .
 C27 C 0.8568(2) 1.13051(11) 0.26742(8) 0.0229(3) Uani 1 1 d . . . . .
 C28 C 0.9805(2) 1.19233(11) 0.24311(9) 0.0261(3) Uani 1 1 d . . . . .
 H28 H 1.0011 1.2421 0.2659 0.031 Uiso 1 1 calc R . . . .
 C29 C 1.0716(2) 1.17850(13) 0.18494(9) 0.0293(4) Uani 1 1 d . . . . .
 H29 H 1.1528 1.2198 0.1684 0.035 Uiso 1 1 calc R . . . .
 C30 C 1.0431(2) 1.10258(12) 0.15044(9) 0.0277(4) Uani 1 1 d . . . . .
 H30 H 1.1066 1.0941 0.1115 0.033 Uiso 1 1 calc R . . . .
 C31 C 0.9208(2) 1.03982(11) 0.17374(8) 0.0257(3) Uani 1 1 d . . . . .
 H31 H 0.9019 0.9896 0.1510 0.031 Uiso 1 1 calc R . . . .
 C32 C 0.8283(2) 1.05478(11) 0.23201(8) 0.0224(3) Uani 1 1 d . . . . .
 C33 C 0.4763(2) 0.84482(11) 0.10975(8) 0.0217(3) Uani 1 1 d . . . . .
 C34 C 0.5006(2) 0.76072(12) 0.07069(8) 0.0237(3) Uani 1 1 d . . . . .
 O34 O 0.56429(19) 0.68764(9) 0.08709(6) 0.0304(3) Uani 1 1 d . . . . .
 C35 C 0.4477(3) 0.76814(13) 0.01023(9) 0.0298(4) Uani 1 1 d . . . . .
 H35 H 0.4638 0.7166 -0.0147 0.036 Uiso 1 1 calc R . . . .
 C36 C 0.3779(3) 0.84641(14) -0.00938(9) 0.0308(4) Uani 1 1 d . . . . .
 H36 H 0.3462 0.8487 -0.0476 0.037 Uiso 1 1 calc R . . . .
 O37 O 0.28774(19) 1.00220(10) 0.01122(7) 0.0342(3) Uani 1 1 d . . . . .
 C37 C 0.3501(2) 0.92972(12) 0.02898(8) 0.0265(3) Uani 1 1 d . . . . .
 C38 C 0.4025(2) 0.92252(12) 0.08936(8) 0.0252(3) Uani 1 1 d . . . . .
 H38 H 0.3836 0.9740 0.1144 0.030 Uiso 1 1 calc R . . . .
 C1' C 0.1980(2) 0.54345(11) 0.21077(8) 0.0209(3) Uani 1 1 d . . . . .
 C2' C 0.1608(2) 0.60101(11) 0.26131(8) 0.0207(3) Uani 1 1 d . . . . .
 H2' H 0.1967 0.5834 0.2977 0.025 Uiso 1 1 calc R . . . .
 C3' C 0.0693(2) 0.68521(11) 0.25671(8) 0.0206(3) Uani 1 1 d . . . . .
 C4' C 0.0235(2) 0.71498(11) 0.20161(8) 0.0208(3) Uani 1 1 d . . . . .
 H4' H -0.0338 0.7723 0.1987 0.025 Uiso 1 1 calc R . . . .
 C5' C 0.0641(2) 0.65791(11) 0.15050(8) 0.0208(3) Uani 1 1 d . . . . .
 C6' C 0.1499(2) 0.57153(11) 0.15548(8) 0.0212(3) Uani 1 1 d . . . . .
 H6' H 0.1748 0.5329 0.1219 0.025 Uiso 1 1 calc R . . . .
 N7' N 0.28426(19) 0.45584(9) 0.21511(7) 0.0231(3) Uani 1 1 d . . . . .
 C8' C 0.4192(2) 0.41938(11) 0.17228(8) 0.0232(3) Uani 1 1 d . . . . .
 C9' C 0.5062(2) 0.46070(12) 0.11908(8) 0.0264(3) Uani 1 1 d . . . . .
 H9' H 0.4706 0.5186 0.1051 0.032 Uiso 1 1 calc R . . . .
 C10' C 0.6478(2) 0.41207(13) 0.08791(9) 0.0302(4) Uani 1 1 d . . . . .
 H10' H 0.7080 0.4379 0.0523 0.036 Uiso 1 1 calc R . . . .
 C11' C 0.7023(2) 0.32477(14) 0.10882(10) 0.0324(4) Uani 1 1 d . . . . .
 H11' H 0.7982 0.2940 0.0872 0.039 Uiso 1 1 calc R . . . .
 C12' C 0.6148(2) 0.28391(12) 0.16126(9) 0.0297(4) Uani 1 1 d . . . . .
 H12' H 0.6505 0.2258 0.1748 0.036 Uiso 1 1 calc R . . . .
 C13' C 0.4719(2) 0.33156(11) 0.19358(9) 0.0252(3) Uani 1 1 d . . . . .
 C14' C 0.3670(2) 0.31449(11) 0.25193(9) 0.0244(3) Uani 1 1 d . . . . .
 C15' C 0.3672(2) 0.24310(12) 0.29593(10) 0.0295(4) Uani 1 1 d . . . . .
 H15' H 0.4407 0.1910 0.2881 0.035 Uiso 1 1 calc R . . . .
 C16' C 0.2571(3) 0.25077(12) 0.35104(9) 0.0315(4) Uani 1 1 d . . . . .
 H16' H 0.2591 0.2045 0.3810 0.038 Uiso 1 1 calc R . . . .
 C17' C 0.1426(3) 0.32754(13) 0.36223(9) 0.0297(4) Uani 1 1 d . . . . .
 H17' H 0.0686 0.3310 0.3994 0.036 Uiso 1 1 calc R . . . .
 C18' C 0.1369(2) 0.39887(12) 0.31900(9) 0.0262(3) Uani 1 1 d . . . . .
 H18' H 0.0582 0.4488 0.3261 0.031 Uiso 1 1 calc R . . . .
 C19' C 0.2535(2) 0.39264(11) 0.26465(8) 0.0233(3) Uani 1 1 d . . . . .
 N20' N 0.01902(18) 0.74031(9) 0.30938(7) 0.0215(3) Uani 1 1 d . . . . .
 C21' C -0.0770(2) 0.71011(11) 0.36437(8) 0.0214(3) Uani 1 1 d . . . . .
 C22' C -0.1415(2) 0.62335(12) 0.37972(8) 0.0243(3) Uani 1 1 d . . . . .
 H22' H -0.1223 0.5751 0.3521 0.029 Uiso 1 1 calc R . . . .
 C23' C -0.2359(2) 0.61170(13) 0.43798(9) 0.0286(4) Uani 1 1 d . . . . .
 H23' H -0.2799 0.5544 0.4496 0.034 Uiso 1 1 calc R . . . .
 C24' C -0.2661(3) 0.68445(15) 0.47957(8) 0.0318(4) Uani 1 1 d . . . . .
 H24' H -0.3291 0.6746 0.5183 0.038 Uiso 1 1 calc R . . . .
 C25' C -0.2032(3) 0.77103(14) 0.46358(9) 0.0304(4) Uani 1 1 d . . . . .
 H25' H -0.2240 0.8193 0.4912 0.037 Uiso 1 1 calc R . . . .
 C26' C -0.1082(2) 0.78442(12) 0.40543(8) 0.0249(3) Uani 1 1 d . . . . .
 C27' C -0.0232(2) 0.86213(12) 0.37419(8) 0.0248(3) Uani 1 1 d . . . . .
 C28' C 0.0008(3) 0.95194(13) 0.39231(10) 0.0308(4) Uani 1 1 d . . . . .
 H28' H -0.0484 0.9725 0.4310 0.037 Uiso 1 1 calc R . . . .
 C29' C 0.0996(3) 1.00949(12) 0.35118(11) 0.0342(4) Uani 1 1 d . . . . .
 H29' H 0.1187 1.0687 0.3630 0.041 Uiso 1 1 calc R . . . .
 C30' C 0.1709(2) 0.98000(12) 0.29245(10) 0.0312(4) Uani 1 1 d . . . . .
 H30' H 0.2351 1.0204 0.2657 0.037 Uiso 1 1 calc R . . . .
 C31' C 0.1479(2) 0.89135(12) 0.27308(9) 0.0263(3) Uani 1 1 d . . . . .
 H31' H 0.1950 0.8718 0.2339 0.032 Uiso 1 1 calc R . . . .
 C32' C 0.0512(2) 0.83332(11) 0.31502(8) 0.0228(3) Uani 1 1 d . . . . .
 C33' C 0.0018(2) 0.68305(11) 0.09308(8) 0.0218(3) Uani 1 1 d . . . . .
 O34' O 0.04701(19) 0.84371(9) 0.09978(6) 0.0298(3) Uani 1 1 d . . . . .
 C34' C -0.0050(2) 0.78258(12) 0.07247(8) 0.0239(3) Uani 1 1 d . . . . .
 C35' C -0.0746(2) 0.80635(13) 0.01614(9) 0.0285(4) Uani 1 1 d . . . . .
 H35' H -0.0844 0.8683 0.0038 0.034 Uiso 1 1 calc R . . . .
 C36' C -0.1232(3) 0.74102(14) -0.01705(8) 0.0298(4) Uani 1 1 d . . . . .
 H36' H -0.1645 0.7579 -0.0525 0.036 Uiso 1 1 calc R . . . .
 C37' C -0.1125(2) 0.64220(13) 0.00160(9) 0.0280(4) Uani 1 1 d . . . . .
 O37' O -0.1532(2) 0.58173(10) -0.02958(7) 0.0380(3) Uani 1 1 d . . . . .
 C38' C -0.0513(2) 0.61890(12) 0.05913(8) 0.0262(3) Uani 1 1 d . . . . .
 H38' H -0.0494 0.5572 0.0725 0.031 Uiso 1 1 calc R . . . .


_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
 C1 C2 1.400(2) . ?
 C1 C6 1.389(2) . ?
 C1 N7 1.419(2) . ?
 C2 H2 0.9300 . ?
 C2 C3 1.396(2) . ?
 C3 C4 1.390(2) . ?
 C3 N20 1.419(2) . ?
 C4 H4 0.9300 . ?
 C4 C5 1.404(2) . ?
 C5 C6 1.397(2) . ?
 C5 C33 1.482(2) . ?
 C6 H6 0.9300 . ?
 N7 C8 1.397(2) . ?
 N7 C19 1.395(2) . ?
 C8 C9 1.388(3) . ?
 C8 C13 1.417(2) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.388(3) . ?
 C10 H10 0.9300 . ?
 C10 C11 1.408(3) . ?
 C11 H11 0.9300 . ?
 C11 C12 1.380(3) . ?
 C12 H12 0.9300 . ?
 C12 C13 1.400(2) . ?
 C13 C14 1.435(3) . ?
 C14 C15 1.396(3) . ?
 C14 C19 1.409(2) . ?
 C15 H15 0.9300 . ?
 C15 C16 1.387(3) . ?
 C16 H16 0.9300 . ?
 C16 C17 1.401(3) . ?
 C17 H17 0.9300 . ?
 C17 C18 1.393(3) . ?
 C18 H18 0.9300 . ?
 C18 C19 1.394(3) . ?
 N20 C21 1.400(2) . ?
 N20 C32 1.401(2) . ?
 C21 C22 1.395(3) . ?
 C21 C26 1.416(2) . ?
 C22 H22 0.9300 . ?
 C22 C23 1.388(3) . ?
 C23 H23 0.9300 . ?
 C23 C24 1.405(3) . ?
 C24 H24 0.9300 . ?
 C24 C25 1.387(3) . ?
 C25 H25 0.9300 . ?
 C25 C26 1.396(3) . ?
 C26 C27 1.438(3) . ?
 C27 C28 1.401(2) . ?
 C27 C32 1.418(2) . ?
 C28 H28 0.9300 . ?
 C28 C29 1.381(3) . ?
 C29 H29 0.9300 . ?
 C29 C30 1.408(3) . ?
 C30 H30 0.9300 . ?
 C30 C31 1.397(3) . ?
 C31 H31 0.9300 . ?
 C31 C32 1.390(3) . ?
 C33 C34 1.496(2) . ?
 C33 C38 1.344(2) . ?
 C34 O34 1.221(2) . ?
 C34 C35 1.481(2) . ?
 C35 H35 0.9300 . ?
 C35 C36 1.330(3) . ?
 C36 H36 0.9300 . ?
 C36 C37 1.477(3) . ?
 O37 C37 1.220(2) . ?
 C37 C38 1.477(2) . ?
 C38 H38 0.9300 . ?
 C1' C2' 1.395(2) . ?
 C1' C6' 1.396(2) . ?
 C1' N7' 1.417(2) . ?
 C2' H2' 0.9300 . ?
 C2' C3' 1.395(2) . ?
 C3' C4' 1.391(2) . ?
 C3' N20' 1.419(2) . ?
 C4' H4' 0.9300 . ?
 C4' C5' 1.402(2) . ?
 C5' C6' 1.401(2) . ?
 C5' C33' 1.482(2) . ?
 C6' H6' 0.9300 . ?
 N7' C8' 1.399(2) . ?
 N7' C19' 1.405(2) . ?
 C8' C9' 1.398(3) . ?
 C8' C13' 1.409(2) . ?
 C9' H9' 0.9300 . ?
 C9' C10' 1.388(3) . ?
 C10' H10' 0.9300 . ?
 C10' C11' 1.404(3) . ?
 C11' H11' 0.9300 . ?
 C11' C12' 1.384(3) . ?
 C12' H12' 0.9300 . ?
 C12' C13' 1.399(3) . ?
 C13' C14' 1.438(3) . ?
 C14' C15' 1.399(3) . ?
 C14' C19' 1.413(2) . ?
 C15' H15' 0.9300 . ?
 C15' C16' 1.381(3) . ?
 C16' H16' 0.9300 . ?
 C16' C17' 1.398(3) . ?
 C17' H17' 0.9300 . ?
 C17' C18' 1.392(3) . ?
 C18' H18' 0.9300 . ?
 C18' C19' 1.393(3) . ?
 N20' C21' 1.397(2) . ?
 N20' C32' 1.395(2) . ?
 C21' C22' 1.393(2) . ?
 C21' C26' 1.410(2) . ?
 C22' H22' 0.9300 . ?
 C22' C23' 1.390(3) . ?
 C23' H23' 0.9300 . ?
 C23' C24' 1.401(3) . ?
 C24' H24' 0.9300 . ?
 C24' C25' 1.388(3) . ?
 C25' H25' 0.9300 . ?
 C25' C26' 1.393(3) . ?
 C26' C27' 1.442(3) . ?
 C27' C28' 1.402(2) . ?
 C27' C32' 1.408(3) . ?
 C28' H28' 0.9300 . ?
 C28' C29' 1.389(3) . ?
 C29' H29' 0.9300 . ?
 C29' C30' 1.397(3) . ?
 C30' H30' 0.9300 . ?
 C30' C31' 1.394(3) . ?
 C31' H31' 0.9300 . ?
 C31' C32' 1.395(3) . ?
 C33' C34' 1.495(2) . ?
 C33' C38' 1.346(3) . ?
 O34' C34' 1.219(2) . ?
 C34' C35' 1.485(2) . ?
 C35' H35' 0.9300 . ?
 C35' C36' 1.332(3) . ?
 C36' H36' 0.9300 . ?
 C36' C37' 1.475(3) . ?
 C37' O37' 1.224(2) . ?
 C37' C38' 1.474(2) . ?
 C38' H38' 0.9300 . ?

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 C1 N7 119.87(15) . . ?
 C6 C1 C2 121.19(15) . . ?
 C6 C1 N7 118.94(14) . . ?
 C1 C2 H2 120.6 . . ?
 C3 C2 C1 118.79(15) . . ?
 C3 C2 H2 120.6 . . ?
 C2 C3 N20 120.37(15) . . ?
 C4 C3 C2 120.45(15) . . ?
 C4 C3 N20 119.18(15) . . ?
 C3 C4 H4 119.8 . . ?
 C3 C4 C5 120.41(15) . . ?
 C5 C4 H4 119.8 . . ?
 C4 C5 C33 118.95(14) . . ?
 C6 C5 C4 119.34(15) . . ?
 C6 C5 C33 121.53(14) . . ?
 C1 C6 C5 119.77(14) . . ?
 C1 C6 H6 120.1 . . ?
 C5 C6 H6 120.1 . . ?
 C8 N7 C1 125.01(15) . . ?
 C19 N7 C1 126.06(14) . . ?
 C19 N7 C8 108.79(14) . . ?
 N7 C8 C13 108.25(15) . . ?
 C9 C8 N7 129.65(15) . . ?
 C9 C8 C13 121.98(16) . . ?
 C8 C9 H9 121.2 . . ?
 C10 C9 C8 117.62(16) . . ?
 C10 C9 H9 121.2 . . ?
 C9 C10 H10 119.4 . . ?
 C9 C10 C11 121.17(18) . . ?
 C11 C10 H10 119.4 . . ?
 C10 C11 H11 119.5 . . ?
 C12 C11 C10 120.95(16) . . ?
 C12 C11 H11 119.5 . . ?
 C11 C12 H12 120.5 . . ?
 C11 C12 C13 119.01(17) . . ?
 C13 C12 H12 120.5 . . ?
 C8 C13 C14 107.07(15) . . ?
 C12 C13 C8 119.21(17) . . ?
 C12 C13 C14 133.56(17) . . ?
 C15 C14 C13 132.96(17) . . ?
 C15 C14 C19 119.73(18) . . ?
 C19 C14 C13 107.30(15) . . ?
 C14 C15 H15 120.5 . . ?
 C16 C15 C14 119.00(18) . . ?
 C16 C15 H15 120.5 . . ?
 C15 C16 H16 119.7 . . ?
 C15 C16 C17 120.52(18) . . ?
 C17 C16 H16 119.7 . . ?
 C16 C17 H17 119.2 . . ?
 C18 C17 C16 121.65(18) . . ?
 C18 C17 H17 119.2 . . ?
 C17 C18 H18 121.4 . . ?
 C17 C18 C19 117.29(17) . . ?
 C19 C18 H18 121.4 . . ?
 N7 C19 C14 108.52(15) . . ?
 C18 C19 N7 129.66(16) . . ?
 C18 C19 C14 121.79(17) . . ?
 C21 N20 C3 125.76(15) . . ?
 C21 N20 C32 108.64(14) . . ?
 C32 N20 C3 125.59(15) . . ?
 N20 C21 C26 108.65(15) . . ?
 C22 C21 N20 129.48(15) . . ?
 C22 C21 C26 121.83(16) . . ?
 C21 C22 H22 121.2 . . ?
 C23 C22 C21 117.55(16) . . ?
 C23 C22 H22 121.2 . . ?
 C22 C23 H23 119.2 . . ?
 C22 C23 C24 121.51(18) . . ?
 C24 C23 H23 119.2 . . ?
 C23 C24 H24 119.8 . . ?
 C25 C24 C23 120.46(17) . . ?
 C25 C24 H24 119.8 . . ?
 C24 C25 H25 120.3 . . ?
 C24 C25 C26 119.35(16) . . ?
 C26 C25 H25 120.3 . . ?
 C21 C26 C27 107.02(15) . . ?
 C25 C26 C21 119.27(17) . . ?
 C25 C26 C27 133.71(16) . . ?
 C28 C27 C26 133.17(16) . . ?
 C28 C27 C32 119.38(17) . . ?
 C32 C27 C26 107.34(15) . . ?
 C27 C28 H28 120.4 . . ?
 C29 C28 C27 119.25(16) . . ?
 C29 C28 H28 120.4 . . ?
 C28 C29 H29 119.6 . . ?
 C28 C29 C30 120.82(17) . . ?
 C30 C29 H29 119.6 . . ?
 C29 C30 H30 119.5 . . ?
 C31 C30 C29 120.99(18) . . ?
 C31 C30 H30 119.5 . . ?
 C30 C31 H31 121.1 . . ?
 C32 C31 C30 117.87(16) . . ?
 C32 C31 H31 121.1 . . ?
 N20 C32 C27 108.35(15) . . ?
 C31 C32 N20 129.86(15) . . ?
 C31 C32 C27 121.67(16) . . ?
 C5 C33 C34 119.55(15) . . ?
 C38 C33 C5 121.78(15) . . ?
 C38 C33 C34 118.67(15) . . ?
 O34 C34 C33 121.80(16) . . ?
 O34 C34 C35 119.93(16) . . ?
 C35 C34 C33 118.26(15) . . ?
 C34 C35 H35 119.1 . . ?
 C36 C35 C34 121.87(17) . . ?
 C36 C35 H35 119.1 . . ?
 C35 C36 H36 119.7 . . ?
 C35 C36 C37 120.66(17) . . ?
 C37 C36 H36 119.7 . . ?
 C36 C37 C38 117.62(16) . . ?
 O37 C37 C36 121.27(17) . . ?
 O37 C37 C38 121.10(17) . . ?
 C33 C38 C37 122.88(16) . . ?
 C33 C38 H38 118.6 . . ?
 C37 C38 H38 118.6 . . ?
 C2' C1' C6' 120.32(15) . . ?
 C2' C1' N7' 120.34(15) . . ?
 C6' C1' N7' 119.34(15) . . ?
 C1' C2' H2' 120.4 . . ?
 C1' C2' C3' 119.28(15) . . ?
 C3' C2' H2' 120.4 . . ?
 C2' C3' N20' 119.46(15) . . ?
 C4' C3' C2' 121.00(15) . . ?
 C4' C3' N20' 119.52(15) . . ?
 C3' C4' H4' 120.2 . . ?
 C3' C4' C5' 119.52(15) . . ?
 C5' C4' H4' 120.2 . . ?
 C4' C5' C33' 120.79(15) . . ?
 C6' C5' C4' 119.76(15) . . ?
 C6' C5' C33' 119.12(15) . . ?
 C1' C6' C5' 120.02(15) . . ?
 C1' C6' H6' 120.0 . . ?
 C5' C6' H6' 120.0 . . ?
 C8' N7' C1' 125.94(15) . . ?
 C8' N7' C19' 108.46(14) . . ?
 C19' N7' C1' 125.54(15) . . ?
 N7' C8' C13' 108.76(16) . . ?
 C9' C8' N7' 129.42(16) . . ?
 C9' C8' C13' 121.58(17) . . ?
 C8' C9' H9' 121.3 . . ?
 C10' C9' C8' 117.47(17) . . ?
 C10' C9' H9' 121.3 . . ?
 C9' C10' H10' 119.2 . . ?
 C9' C10' C11' 121.52(19) . . ?
 C11' C10' H10' 119.2 . . ?
 C10' C11' H11' 119.6 . . ?
 C12' C11' C10' 120.74(18) . . ?
 C12' C11' H11' 119.6 . . ?
 C11' C12' H12' 120.6 . . ?
 C11' C12' C13' 118.86(17) . . ?
 C13' C12' H12' 120.6 . . ?
 C8' C13' C14' 107.15(16) . . ?
 C12' C13' C8' 119.82(18) . . ?
 C12' C13' C14' 132.64(17) . . ?
 C15' C14' C13' 133.16(17) . . ?
 C15' C14' C19' 119.31(18) . . ?
 C19' C14' C13' 107.35(15) . . ?
 C14' C15' H15' 120.3 . . ?
 C16' C15' C14' 119.32(17) . . ?
 C16' C15' H15' 120.3 . . ?
 C15' C16' H16' 119.7 . . ?
 C15' C16' C17' 120.56(17) . . ?
 C17' C16' H16' 119.7 . . ?
 C16' C17' H17' 119.2 . . ?
 C18' C17' C16' 121.58(19) . . ?
 C18' C17' H17' 119.2 . . ?
 C17' C18' H18' 121.3 . . ?
 C17' C18' C19' 117.49(17) . . ?
 C19' C18' H18' 121.3 . . ?
 N7' C19' C14' 108.25(16) . . ?
 C18' C19' N7' 130.11(16) . . ?
 C18' C19' C14' 121.64(16) . . ?
 C21' N20' C3' 124.96(13) . . ?
 C32' N20' C3' 126.71(15) . . ?
 C32' N20' C21' 108.30(14) . . ?
 N20' C21' C26' 109.18(15) . . ?
 C22' C21' N20' 128.94(16) . . ?
 C22' C21' C26' 121.86(16) . . ?
 C21' C22' H22' 121.3 . . ?
 C23' C22' C21' 117.39(16) . . ?
 C23' C22' H22' 121.3 . . ?
 C22' C23' H23' 119.3 . . ?
 C22' C23' C24' 121.44(17) . . ?
 C24' C23' H23' 119.3 . . ?
 C23' C24' H24' 119.6 . . ?
 C25' C24' C23' 120.75(17) . . ?
 C25' C24' H24' 119.6 . . ?
 C24' C25' H25' 120.6 . . ?
 C24' C25' C26' 118.87(17) . . ?
 C26' C25' H25' 120.6 . . ?
 C21' C26' C27' 106.37(16) . . ?
 C25' C26' C21' 119.67(16) . . ?
 C25' C26' C27' 133.95(17) . . ?
 C28' C27' C26' 133.06(18) . . ?
 C28' C27' C32' 119.42(18) . . ?
 C32' C27' C26' 107.46(15) . . ?
 C27' C28' H28' 120.7 . . ?
 C29' C28' C27' 118.53(19) . . ?
 C29' C28' H28' 120.7 . . ?
 C28' C29' H29' 119.4 . . ?
 C28' C29' C30' 121.19(17) . . ?
 C30' C29' H29' 119.4 . . ?
 C29' C30' H30' 119.3 . . ?
 C31' C30' C29' 121.45(18) . . ?
 C31' C30' H30' 119.3 . . ?
 C30' C31' H31' 121.5 . . ?
 C30' C31' C32' 117.04(18) . . ?
 C32' C31' H31' 121.5 . . ?
 N20' C32' C27' 108.65(15) . . ?
 N20' C32' C31' 128.89(16) . . ?
 C31' C32' C27' 122.35(16) . . ?
 C5' C33' C34' 119.36(15) . . ?
 C38' C33' C5' 121.89(15) . . ?
 C38' C33' C34' 118.74(16) . . ?
 O34' C34' C33' 122.12(16) . . ?
 O34' C34' C35' 119.61(15) . . ?
 C35' C34' C33' 118.25(15) . . ?
 C34' C35' H35' 119.3 . . ?
 C36' C35' C34' 121.49(16) . . ?
 C36' C35' H35' 119.3 . . ?
 C35' C36' H36' 119.5 . . ?
 C35' C36' C37' 120.93(17) . . ?
 C37' C36' H36' 119.5 . . ?
 O37' C37' C36' 121.12(17) . . ?
 O37' C37' C38' 121.24(17) . . ?
 C38' C37' C36' 117.64(16) . . ?
 C33' C38' C37' 122.83(16) . . ?
 C33' C38' H38' 118.6 . . ?
 C37' C38' H38' 118.6 . . ?

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
 C1 C2 C3 C4 -1.8(3) . . . . ?
 C1 C2 C3 N20 178.53(16) . . . . ?
 C1 N7 C8 C9 7.6(3) . . . . ?
 C1 N7 C8 C13 -176.29(15) . . . . ?
 C1 N7 C19 C14 174.51(15) . . . . ?
 C1 N7 C19 C18 -3.5(3) . . . . ?
 C2 C1 C6 C5 -1.9(3) . . . . ?
 C2 C1 N7 C8 -125.68(18) . . . . ?
 C2 C1 N7 C19 59.0(2) . . . . ?
 C2 C3 C4 C5 0.0(3) . . . . ?
 C2 C3 N20 C21 -45.8(3) . . . . ?
 C2 C3 N20 C32 135.42(18) . . . . ?
 C3 C4 C5 C6 0.9(3) . . . . ?
 C3 C4 C5 C33 176.02(16) . . . . ?
 C3 N20 C21 C22 -1.2(3) . . . . ?
 C3 N20 C21 C26 -178.79(15) . . . . ?
 C3 N20 C32 C27 178.77(16) . . . . ?
 C3 N20 C32 C31 -5.3(3) . . . . ?
 C4 C3 N20 C21 134.44(18) . . . . ?
 C4 C3 N20 C32 -44.3(3) . . . . ?
 C4 C5 C6 C1 0.1(3) . . . . ?
 C4 C5 C33 C34 145.46(17) . . . . ?
 C4 C5 C33 C38 -34.9(3) . . . . ?
 C5 C33 C34 O34 0.9(3) . . . . ?
 C5 C33 C34 C35 -178.14(16) . . . . ?
 C5 C33 C38 C37 177.95(16) . . . . ?
 C6 C1 C2 C3 2.7(3) . . . . ?
 C6 C1 N7 C8 54.0(2) . . . . ?
 C6 C1 N7 C19 -121.30(18) . . . . ?
 C6 C5 C33 C34 -39.5(2) . . . . ?
 C6 C5 C33 C38 140.17(18) . . . . ?
 N7 C1 C2 C3 -177.57(15) . . . . ?
 N7 C1 C6 C5 178.41(16) . . . . ?
 N7 C8 C9 C10 172.99(16) . . . . ?
 N7 C8 C13 C12 -174.15(15) . . . . ?
 N7 C8 C13 C14 1.86(18) . . . . ?
 C8 N7 C19 C14 -1.44(18) . . . . ?
 C8 N7 C19 C18 -179.50(17) . . . . ?
 C8 C9 C10 C11 0.9(3) . . . . ?
 C8 C13 C14 C15 177.89(19) . . . . ?
 C8 C13 C14 C19 -2.71(19) . . . . ?
 C9 C8 C13 C12 2.3(2) . . . . ?
 C9 C8 C13 C14 178.29(15) . . . . ?
 C9 C10 C11 C12 1.1(3) . . . . ?
 C10 C11 C12 C13 -1.4(3) . . . . ?
 C11 C12 C13 C8 -0.2(2) . . . . ?
 C11 C12 C13 C14 -174.93(18) . . . . ?
 C12 C13 C14 C15 -6.9(3) . . . . ?
 C12 C13 C14 C19 172.48(18) . . . . ?
 C13 C8 C9 C10 -2.6(2) . . . . ?
 C13 C14 C15 C16 178.21(19) . . . . ?
 C13 C14 C19 N7 2.57(19) . . . . ?
 C13 C14 C19 C18 -179.18(15) . . . . ?
 C14 C15 C16 C17 1.0(3) . . . . ?
 C15 C14 C19 N7 -177.94(16) . . . . ?
 C15 C14 C19 C18 0.3(3) . . . . ?
 C15 C16 C17 C18 -0.1(3) . . . . ?
 C16 C17 C18 C19 -0.7(3) . . . . ?
 C17 C18 C19 N7 178.45(17) . . . . ?
 C17 C18 C19 C14 0.6(3) . . . . ?
 C19 N7 C8 C9 -176.36(16) . . . . ?
 C19 N7 C8 C13 -0.29(18) . . . . ?
 C19 C14 C15 C16 -1.1(3) . . . . ?
 N20 C3 C4 C5 179.70(16) . . . . ?
 N20 C21 C22 C23 -179.20(17) . . . . ?
 N20 C21 C26 C25 179.86(15) . . . . ?
 N20 C21 C26 C27 -0.05(19) . . . . ?
 C21 N20 C32 C27 -0.15(19) . . . . ?
 C21 N20 C32 C31 175.75(17) . . . . ?
 C21 C22 C23 C24 0.4(3) . . . . ?
 C21 C26 C27 C28 -175.94(18) . . . . ?
 C21 C26 C27 C32 -0.04(18) . . . . ?
 C22 C21 C26 C25 2.0(3) . . . . ?
 C22 C21 C26 C27 -177.86(15) . . . . ?
 C22 C23 C24 C25 0.9(3) . . . . ?
 C23 C24 C25 C26 -0.7(3) . . . . ?
 C24 C25 C26 C21 -0.7(3) . . . . ?
 C24 C25 C26 C27 179.19(18) . . . . ?
 C25 C26 C27 C28 4.2(3) . . . . ?
 C25 C26 C27 C32 -179.93(18) . . . . ?
 C26 C21 C22 C23 -1.9(3) . . . . ?
 C26 C27 C28 C29 175.89(18) . . . . ?
 C26 C27 C32 N20 0.12(19) . . . . ?
 C26 C27 C32 C31 -176.19(16) . . . . ?
 C27 C28 C29 C30 -0.9(3) . . . . ?
 C28 C27 C32 N20 176.69(15) . . . . ?
 C28 C27 C32 C31 0.4(3) . . . . ?
 C28 C29 C30 C31 0.7(3) . . . . ?
 C29 C30 C31 C32 0.1(3) . . . . ?
 C30 C31 C32 N20 -176.03(17) . . . . ?
 C30 C31 C32 C27 -0.6(3) . . . . ?
 C32 N20 C21 C22 177.72(17) . . . . ?
 C32 N20 C21 C26 0.12(19) . . . . ?
 C32 C27 C28 C29 0.4(3) . . . . ?
 C33 C5 C6 C1 -174.95(16) . . . . ?
 C33 C34 C35 C36 -1.0(3) . . . . ?
 C34 C33 C38 C37 -2.4(3) . . . . ?
 C34 C35 C36 C37 -0.1(3) . . . . ?
 O34 C34 C35 C36 179.97(19) . . . . ?
 C35 C36 C37 O37 179.2(2) . . . . ?
 C35 C36 C37 C38 0.0(3) . . . . ?
 C36 C37 C38 C33 1.3(3) . . . . ?
 O37 C37 C38 C33 -177.90(18) . . . . ?
 C38 C33 C34 O34 -178.78(18) . . . . ?
 C38 C33 C34 C35 2.2(2) . . . . ?
 C1' C2' C3' C4' -3.8(2) . . . . ?
 C1' C2' C3' N20' 174.75(14) . . . . ?
 C1' N7' C8' C9' 4.7(3) . . . . ?
 C1' N7' C8' C13' 178.98(14) . . . . ?
 C1' N7' C19' C14' -179.10(14) . . . . ?
 C1' N7' C19' C18' 0.3(3) . . . . ?
 C2' C1' C6' C5' 0.1(2) . . . . ?
 C2' C1' N7' C8' -134.87(17) . . . . ?
 C2' C1' N7' C19' 42.1(2) . . . . ?
 C2' C3' C4' C5' 2.5(2) . . . . ?
 C2' C3' N20' C21' -56.3(2) . . . . ?
 C2' C3' N20' C32' 125.76(18) . . . . ?
 C3' C4' C5' C6' 0.2(2) . . . . ?
 C3' C4' C5' C33' 173.61(15) . . . . ?
 C3' N20' C21' C22' 0.4(3) . . . . ?
 C3' N20' C21' C26' -177.65(15) . . . . ?
 C3' N20' C32' C27' 178.83(15) . . . . ?
 C3' N20' C32' C31' -4.9(3) . . . . ?
 C4' C3' N20' C21' 122.28(17) . . . . ?
 C4' C3' N20' C32' -55.6(2) . . . . ?
 C4' C5' C6' C1' -1.5(2) . . . . ?
 C4' C5' C33' C34' 38.5(2) . . . . ?
 C4' C5' C33' C38' -140.56(18) . . . . ?
 C5' C33' C34' O34' 3.8(3) . . . . ?
 C5' C33' C34' C35' -177.53(16) . . . . ?
 C5' C33' C38' C37' -179.48(16) . . . . ?
 C6' C1' C2' C3' 2.5(2) . . . . ?
 C6' C1' N7' C8' 45.3(2) . . . . ?
 C6' C1' N7' C19' -137.72(17) . . . . ?
 C6' C5' C33' C34' -148.07(16) . . . . ?
 C6' C5' C33' C38' 32.9(3) . . . . ?
 N7' C1' C2' C3' -177.24(15) . . . . ?
 N7' C1' C6' C5' 179.87(15) . . . . ?
 N7' C8' C9' C10' 173.36(16) . . . . ?
 N7' C8' C13' C12' -174.66(15) . . . . ?
 N7' C8' C13' C14' -0.88(18) . . . . ?
 C8' N7' C19' C14' -1.71(18) . . . . ?
 C8' N7' C19' C18' 177.68(17) . . . . ?
 C8' C9' C10' C11' -0.1(3) . . . . ?
 C8' C13' C14' C15' -175.10(17) . . . . ?
 C8' C13' C14' C19' -0.18(17) . . . . ?
 C9' C8' C13' C12' 0.2(2) . . . . ?
 C9' C8' C13' C14' 173.95(15) . . . . ?
 C9' C10' C11' C12' 0.6(3) . . . . ?
 C10' C11' C12' C13' -0.7(3) . . . . ?
 C11' C12' C13' C8' 0.3(2) . . . . ?
 C11' C12' C13' C14' -171.58(17) . . . . ?
 C12' C13' C14' C15' -2.4(3) . . . . ?
 C12' C13' C14' C19' 172.48(18) . . . . ?
 C13' C8' C9' C10' -0.3(2) . . . . ?
 C13' C14' C15' C16' 174.03(17) . . . . ?
 C13' C14' C19' N7' 1.16(17) . . . . ?
 C13' C14' C19' C18' -178.30(15) . . . . ?
 C14' C15' C16' C17' 2.0(3) . . . . ?
 C15' C14' C19' N7' 176.92(14) . . . . ?
 C15' C14' C19' C18' -2.5(2) . . . . ?
 C15' C16' C17' C18' -0.8(3) . . . . ?
 C16' C17' C18' C19' -2.1(3) . . . . ?
 C17' C18' C19' N7' -175.61(16) . . . . ?
 C17' C18' C19' C14' 3.7(2) . . . . ?
 C19' N7' C8' C9' -172.68(16) . . . . ?
 C19' N7' C8' C13' 1.61(18) . . . . ?
 C19' C14' C15' C16' -0.4(2) . . . . ?
 N20' C3' C4' C5' -176.11(14) . . . . ?
 N20' C21' C22' C23' -179.17(16) . . . . ?
 N20' C21' C26' C25' 179.57(16) . . . . ?
 N20' C21' C26' C27' -1.53(19) . . . . ?
 C21' N20' C32' C27' 0.63(19) . . . . ?
 C21' N20' C32' C31' 176.86(17) . . . . ?
 C21' C22' C23' C24' 0.5(3) . . . . ?
 C21' C26' C27' C28' -175.26(19) . . . . ?
 C21' C26' C27' C32' 1.89(19) . . . . ?
 C22' C21' C26' C25' 1.3(3) . . . . ?
 C22' C21' C26' C27' -179.76(16) . . . . ?
 C22' C23' C24' C25' 0.4(3) . . . . ?
 C23' C24' C25' C26' -0.4(3) . . . . ?
 C24' C25' C26' C21' -0.5(3) . . . . ?
 C24' C25' C26' C27' -178.98(19) . . . . ?
 C25' C26' C27' C28' 3.4(4) . . . . ?
 C25' C26' C27' C32' -179.4(2) . . . . ?
 C26' C21' C22' C23' -1.3(3) . . . . ?
 C26' C27' C28' C29' 176.14(19) . . . . ?
 C26' C27' C32' N20' -1.57(19) . . . . ?
 C26' C27' C32' C31' -178.10(16) . . . . ?
 C27' C28' C29' C30' 1.5(3) . . . . ?
 C28' C27' C32' N20' 176.04(16) . . . . ?
 C28' C27' C32' C31' -0.5(3) . . . . ?
 C28' C29' C30' C31' -1.0(3) . . . . ?
 C29' C30' C31' C32' -0.2(3) . . . . ?
 C30' C31' C32' N20' -174.80(17) . . . . ?
 C30' C31' C32' C27' 1.0(3) . . . . ?
 C32' N20' C21' C22' 178.65(17) . . . . ?
 C32' N20' C21' C26' 0.59(18) . . . . ?
 C32' C27' C28' C29' -0.7(3) . . . . ?
 C33' C5' C6' C1' -174.98(15) . . . . ?
 C33' C34' C35' C36' -2.9(3) . . . . ?
 O34' C34' C35' C36' 175.87(19) . . . . ?
 C34' C33' C38' C37' 1.5(3) . . . . ?
 C34' C35' C36' C37' 1.1(3) . . . . ?
 C35' C36' C37' O37' -178.2(2) . . . . ?
 C35' C36' C37' C38' 1.9(3) . . . . ?
 C36' C37' C38' C33' -3.3(3) . . . . ?
 O37' C37' C38' C33' 176.84(19) . . . . ?
 C38' C33' C34' O34' -177.17(18) . . . . ?
 C38' C33' C34' C35' 1.5(3) . . . . ?

_shelx_SHELXL_version_number      '2014/7'
_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 1.677
_oxdiff_exptl_absorpt_empirical_full_min 0.815
