# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_yangjd0618
_audit_creation_date             2013-06-19
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H16 Br N O3'
_chemical_formula_sum            'C20 H17.25 Br N O3'
_chemical_formula_weight         399.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3664(6)
_cell_length_b                   14.1501(6)
_cell_length_c                   17.8928(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.334(5)
_cell_angle_gamma                90
_cell_volume                     3364.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    293.1(7)
_cell_measurement_theta_max      23.7460
_cell_measurement_theta_min      3.6400
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1626
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.118
_diffrn_ambient_temperature      293.1(7)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.8954
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -102.00  -76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2137  178.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   77.0000  150.0000 106

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   -2.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -77.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  4 omega    8.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -77.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -47.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -57.0000   30.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0491070000
_diffrn_orient_matrix_UB_12      0.0180950000
_diffrn_orient_matrix_UB_13      0.0090880000
_diffrn_orient_matrix_UB_21      0.0172717000
_diffrn_orient_matrix_UB_22      -0.0460637000
_diffrn_orient_matrix_UB_23      -0.0036388000
_diffrn_orient_matrix_UB_31      -0.0116190000
_diffrn_orient_matrix_UB_32      0.0079258000
_diffrn_orient_matrix_UB_33      -0.0417557000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3496
_reflns_number_total             6620
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00184(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      0.977
_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)+(0.0223P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0989
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C39(H39A,H39B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C22(H22),
 C23(H23), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Br1 Br 0.88315(3) 0.30687(3) 1.03928(3) 0.07450(19) Uani 1 1 d . . . . .
Br2 Br 0.79015(3) 0.60760(4) 0.67475(3) 0.0864(2) Uani 1 1 d . . . . .
O1 O 0.5123(2) 0.3237(2) 0.59413(15) 0.0719(9) Uani 1 1 d . . . . .
H1 H 0.5649 0.3257 0.5862 0.108 Uiso 1 1 calc R U . . .
O2 O 0.6975(2) 0.3302(2) 0.62887(17) 0.0804(10) Uani 1 1 d . . . . .
O3 O 0.8044(2) 0.3473(2) 0.75511(17) 0.0697(8) Uani 1 1 d . . . . .
O4 O 0.40386(19) 0.5879(2) 0.87920(15) 0.0641(8) Uani 1 1 d . . . . .
H4 H 0.4549 0.5868 0.9205 0.096 Uiso 1 1 calc R U . . .
O5 O 0.5874(2) 0.5885(2) 0.96243(16) 0.0697(9) Uani 1 1 d . . . . .
O6 O 0.69943(19) 0.57000(18) 0.90598(15) 0.0585(8) Uani 1 1 d . . . . .
N1 N 0.3686(2) 0.3388(2) 0.7813(2) 0.0532(9) Uani 1 1 d . . . . .
N2 N 0.2710(2) 0.5735(2) 0.60451(18) 0.0453(8) Uani 1 1 d . . . . .
C1 C 0.7514(3) 0.3186(3) 0.9589(2) 0.0484(10) Uani 1 1 d . . . . .
C2 C 0.6704(3) 0.3242(3) 0.9818(2) 0.0571(11) Uani 1 1 d . . . . .
H2 H 0.6793 0.3233 1.0360 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5768(3) 0.3310(3) 0.9229(2) 0.0527(11) Uani 1 1 d . . . . .
H3 H 0.5215 0.3342 0.9379 0.063 Uiso 1 1 calc R U . . .
C4 C 0.5606(3) 0.3333(2) 0.8406(2) 0.0412(9) Uani 1 1 d . . . . .
C5 C 0.6449(3) 0.3295(2) 0.8171(2) 0.0423(10) Uani 1 1 d . . . . .
C6 C 0.7411(3) 0.3206(2) 0.8799(2) 0.0485(10) Uani 1 1 d . . . . .
H6 H 0.7980 0.3160 0.8671 0.058 Uiso 1 1 calc R U . . .
C7 C 0.6307(3) 0.3304(2) 0.7320(2) 0.0459(10) Uani 1 1 d . . . . .
C8 C 0.5333(3) 0.3273(2) 0.6740(2) 0.0502(11) Uani 1 1 d . . . . .
C9 C 0.4502(3) 0.3284(2) 0.6964(2) 0.0477(11) Uani 1 1 d . . . . .
C10 C 0.4628(3) 0.3354(2) 0.7775(2) 0.0444(10) Uani 1 1 d . . . . .
C11 C 0.2970(3) 0.3327(3) 0.7033(3) 0.0574(12) Uani 1 1 d . . . . .
C12 C 0.1923(3) 0.3319(3) 0.6779(3) 0.0719(14) Uani 1 1 d . . . . .
H12 H 0.1606 0.3364 0.7144 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1385(4) 0.3241(3) 0.5959(4) 0.0901(19) Uani 1 1 d . . . . .
H13 H 0.0686 0.3241 0.5769 0.108 Uiso 1 1 calc R U . . .
C14 C 0.1841(4) 0.3162(3) 0.5412(3) 0.0897(19) Uani 1 1 d . . . . .
H14 H 0.1446 0.3102 0.4865 0.108 Uiso 1 1 calc R U . . .
C15 C 0.2877(4) 0.3170(3) 0.5660(3) 0.0719(14) Uani 1 1 d . . . . .
H15 H 0.3184 0.3119 0.5289 0.086 Uiso 1 1 calc R U . . .
C16 C 0.3447(3) 0.3257(3) 0.6488(3) 0.0542(12) Uani 1 1 d . . . . .
C17 C 0.3425(3) 0.3515(3) 0.8518(3) 0.0749(14) Uani 1 1 d . . . . .
H17A H 0.3605 0.2959 0.8849 0.112 Uiso 1 1 calc R U . . .
H17B H 0.2714 0.3622 0.8345 0.112 Uiso 1 1 calc R U . . .
H17C H 0.3782 0.4049 0.8824 0.112 Uiso 1 1 calc R U . . .
C18 C 0.7116(4) 0.3353(3) 0.7014(3) 0.0580(12) Uani 1 1 d . . . . .
C19 C 0.8865(4) 0.3470(4) 0.7264(3) 0.0882(15) Uani 1 1 d . . . . .
H19A H 0.8809 0.4006 0.6911 0.106 Uiso 1 1 calc R U . . .
H19B H 0.8854 0.2894 0.6967 0.106 Uiso 1 1 calc R U . . .
C20 C 0.9805(4) 0.3530(4) 0.7990(3) 0.125(2) Uani 1 1 d . . . . .
H20A H 1.0372 0.3524 0.7831 0.188 Uiso 1 1 calc R U . . .
H20B H 0.9846 0.3000 0.8336 0.188 Uiso 1 1 calc R U . . .
H20C H 0.9807 0.4105 0.8275 0.188 Uiso 1 1 calc R U . . .
C21 C 0.6566(3) 0.5928(3) 0.6708(3) 0.0538(11) Uani 1 1 d . . . . .
C22 C 0.5782(3) 0.5874(3) 0.5969(3) 0.0634(12) Uani 1 1 d . . . . .
H22 H 0.5894 0.5880 0.5490 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4839(3) 0.5813(3) 0.5965(2) 0.0547(11) Uani 1 1 d . . . . .
H23 H 0.4303 0.5778 0.5469 0.066 Uiso 1 1 calc R U . . .
C24 C 0.4626(3) 0.5799(2) 0.6673(2) 0.0391(9) Uani 1 1 d . . . . .
C25 C 0.5454(3) 0.5840(2) 0.7441(2) 0.0392(9) Uani 1 1 d . . . . .
C26 C 0.6425(3) 0.5918(2) 0.7420(2) 0.0491(10) Uani 1 1 d . . . . .
H26 H 0.6981 0.5964 0.7903 0.059 Uiso 1 1 calc R U . . .
C27 C 0.3643(3) 0.5771(2) 0.6681(2) 0.0390(9) Uani 1 1 d . . . . .
C28 C 0.1967(3) 0.5755(3) 0.6362(2) 0.0493(10) Uani 1 1 d . . . . .
C29 C 0.0927(3) 0.5724(3) 0.5958(3) 0.0646(13) Uani 1 1 d . . . . .
H29 H 0.0630 0.5699 0.5397 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0364(3) 0.5731(3) 0.6424(3) 0.0776(15) Uani 1 1 d . . . . .
H30 H -0.0333 0.5699 0.6172 0.093 Uiso 1 1 calc R U . . .
C31 C 0.0794(3) 0.5784(3) 0.7264(3) 0.0770(14) Uani 1 1 d . . . . .
H31 H 0.0383 0.5795 0.7559 0.092 Uiso 1 1 calc R U . . .
C32 C 0.1817(3) 0.5819(3) 0.7657(3) 0.0651(12) Uani 1 1 d . . . . .
H32 H 0.2105 0.5855 0.8218 0.078 Uiso 1 1 calc R U . . .
C33 C 0.2418(3) 0.5802(3) 0.7206(2) 0.0463(10) Uani 1 1 d . . . . .
C34 C 0.3481(3) 0.5815(2) 0.7396(2) 0.0416(10) Uani 1 1 d . . . . .
C35 C 0.4293(3) 0.5848(2) 0.8143(2) 0.0442(10) Uani 1 1 d . . . . .
C36 C 0.5280(3) 0.5836(2) 0.8186(2) 0.0405(9) Uani 1 1 d . . . . .
C37 C 0.2496(3) 0.5644(3) 0.5183(2) 0.0657(13) Uani 1 1 d . . . . .
H37A H 0.2705 0.6208 0.4993 0.099 Uiso 1 1 calc R U . . .
H37B H 0.1787 0.5552 0.4895 0.099 Uiso 1 1 calc R U . . .
H37C H 0.2856 0.5112 0.5094 0.099 Uiso 1 1 calc R U . . .
C38 C 0.6054(3) 0.5816(3) 0.9008(3) 0.0510(11) Uani 1 1 d . . . . .
C39 C 0.7784(3) 0.5681(3) 0.9860(2) 0.0683(13) Uani 1 1 d . . . . .
H39A H 0.7699 0.5145 1.0166 0.082 Uiso 1 1 calc R U . . .
H39B H 0.7775 0.6256 1.0153 0.082 Uiso 1 1 calc R U . . .
C40 C 0.8752(3) 0.5601(3) 0.9731(3) 0.0906(17) Uani 1 1 d . . . . .
H40A H 0.8735 0.5045 0.9418 0.136 Uiso 1 1 calc R U . . .
H40B H 0.9303 0.5556 1.0244 0.136 Uiso 1 1 calc R U . . .
H40C H 0.8838 0.6149 0.9447 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.900(4) . ?
Br2 C21 1.905(4) . ?
O1 H1 0.8200 . ?
O1 C8 1.345(4) . ?
O2 C18 1.237(4) . ?
O3 C18 1.325(4) . ?
O3 C19 1.454(5) . ?
O4 H4 0.8200 . ?
O4 C35 1.344(4) . ?
O5 C38 1.228(5) . ?
O6 C38 1.329(4) . ?
O6 C39 1.451(4) . ?
N1 C10 1.381(5) . ?
N1 C11 1.387(5) . ?
N1 C17 1.458(5) . ?
N2 C27 1.391(4) . ?
N2 C28 1.387(5) . ?
N2 C37 1.459(4) . ?
C1 C2 1.375(5) . ?
C1 C6 1.364(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.403(5) . ?
C4 C5 1.425(5) . ?
C4 C10 1.429(5) . ?
C5 C6 1.417(5) . ?
C5 C7 1.458(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 C18 1.462(5) . ?
C8 C9 1.396(5) . ?
C9 C10 1.397(5) . ?
C9 C16 1.429(5) . ?
C11 C12 1.396(6) . ?
C11 C16 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.478(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.376(5) . ?
C21 C26 1.363(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.354(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.412(5) . ?
C24 C25 1.437(4) . ?
C24 C27 1.417(5) . ?
C25 C26 1.413(5) . ?
C25 C36 1.447(5) . ?
C26 H26 0.9300 . ?
C27 C34 1.385(5) . ?
C28 C29 1.391(5) . ?
C28 C33 1.400(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.368(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(5) . ?
C33 C34 1.433(5) . ?
C34 C35 1.403(4) . ?
C35 C36 1.391(5) . ?
C36 C38 1.469(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.498(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
C8 O1 H1 109.5 . . ?
C18 O3 C19 118.1(4) . . ?
C35 O4 H4 109.5 . . ?
C38 O6 C39 117.6(3) . . ?
C10 N1 C11 108.3(4) . . ?
C10 N1 C17 128.8(3) . . ?
C11 N1 C17 122.8(4) . . ?
C27 N2 C37 128.2(3) . . ?
C28 N2 C27 108.5(3) . . ?
C28 N2 C37 123.2(3) . . ?
C2 C1 Br1 119.5(3) . . ?
C6 C1 Br1 118.1(3) . . ?
C6 C1 C2 122.5(4) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.3(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.4(4) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 C10 123.4(4) . . ?
C5 C4 C10 117.3(3) . . ?
C4 C5 C7 120.6(3) . . ?
C6 C5 C4 116.9(3) . . ?
C6 C5 C7 122.4(4) . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C7 C18 125.2(4) . . ?
C8 C7 C5 118.7(4) . . ?
C8 C7 C18 116.1(4) . . ?
O1 C8 C7 123.4(4) . . ?
O1 C8 C9 115.7(4) . . ?
C7 C8 C9 120.9(4) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 C16 131.1(4) . . ?
C10 C9 C16 108.1(4) . . ?
N1 C10 C4 130.5(4) . . ?
N1 C10 C9 108.1(3) . . ?
C9 C10 C4 121.3(4) . . ?
N1 C11 C12 128.6(5) . . ?
N1 C11 C16 109.6(4) . . ?
C16 C11 C12 121.8(4) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.5(5) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 H13 118.7 . . ?
C14 C13 C12 122.6(5) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 121.1 . . ?
C14 C15 C16 117.8(5) . . ?
C16 C15 H15 121.1 . . ?
C11 C16 C9 105.9(4) . . ?
C11 C16 C15 120.1(4) . . ?
C15 C16 C9 134.0(5) . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 O3 119.1(4) . . ?
O2 C18 C7 123.6(4) . . ?
O3 C18 C7 117.3(4) . . ?
O3 C19 H19A 110.5 . . ?
O3 C19 H19B 110.5 . . ?
O3 C19 C20 106.4(4) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.5 . . ?
C20 C19 H19B 110.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Br2 119.1(3) . . ?
C26 C21 Br2 118.1(3) . . ?
C26 C21 C22 122.7(4) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 C21 117.4(4) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C24 123.6(4) . . ?
C24 C23 H23 118.2 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 C27 124.5(3) . . ?
C27 C24 C25 117.2(3) . . ?
C24 C25 C36 120.7(3) . . ?
C26 C25 C24 116.4(3) . . ?
C26 C25 C36 122.8(3) . . ?
C21 C26 C25 121.5(4) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
N2 C27 C24 130.3(4) . . ?
C34 C27 N2 108.0(3) . . ?
C34 C27 C24 121.7(3) . . ?
N2 C28 C29 128.9(4) . . ?
N2 C28 C33 109.2(3) . . ?
C29 C28 C33 121.9(4) . . ?
C28 C29 H29 121.6 . . ?
C30 C29 C28 116.8(4) . . ?
C30 C29 H29 121.6 . . ?
C29 C30 H30 118.8 . . ?
C29 C30 C31 122.4(4) . . ?
C31 C30 H30 118.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(4) . . ?
C33 C32 H32 120.5 . . ?
C28 C33 C34 105.8(4) . . ?
C32 C33 C28 119.5(4) . . ?
C32 C33 C34 134.7(4) . . ?
C27 C34 C33 108.6(3) . . ?
C27 C34 C35 120.8(4) . . ?
C35 C34 C33 130.7(4) . . ?
O4 C35 C34 115.1(4) . . ?
O4 C35 C36 124.0(3) . . ?
C36 C35 C34 120.9(4) . . ?
C25 C36 C38 126.4(4) . . ?
C35 C36 C25 118.6(3) . . ?
C35 C36 C38 115.0(4) . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 O6 120.2(4) . . ?
O5 C38 C36 124.1(4) . . ?
O6 C38 C36 115.7(4) . . ?
O6 C39 H39A 110.6 . . ?
O6 C39 H39B 110.6 . . ?
O6 C39 C40 105.8(4) . . ?
H39A C39 H39B 108.7 . . ?
C40 C39 H39A 110.6 . . ?
C40 C39 H39B 110.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Br1 C1 C2 C3 -179.0(3) . . . . ?
Br1 C1 C6 C5 -179.7(2) . . . . ?
Br2 C21 C22 C23 -177.1(3) . . . . ?
Br2 C21 C26 C25 178.1(3) . . . . ?
O1 C8 C9 C10 -177.8(3) . . . . ?
O1 C8 C9 C16 0.4(6) . . . . ?
O4 C35 C36 C25 -177.5(3) . . . . ?
O4 C35 C36 C38 2.7(5) . . . . ?
N1 C11 C12 C13 -179.2(4) . . . . ?
N1 C11 C16 C9 -0.4(4) . . . . ?
N1 C11 C16 C15 178.8(3) . . . . ?
N2 C27 C34 C33 0.2(4) . . . . ?
N2 C27 C34 C35 179.3(3) . . . . ?
N2 C28 C29 C30 178.4(4) . . . . ?
N2 C28 C33 C32 -179.3(3) . . . . ?
N2 C28 C33 C34 0.2(4) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
C2 C3 C4 C10 176.5(3) . . . . ?
C3 C4 C5 C6 1.9(5) . . . . ?
C3 C4 C5 C7 179.1(3) . . . . ?
C3 C4 C10 N1 2.5(6) . . . . ?
C3 C4 C10 C9 -173.6(3) . . . . ?
C4 C5 C6 C1 -1.9(5) . . . . ?
C4 C5 C7 C8 -5.1(5) . . . . ?
C4 C5 C7 C18 174.2(3) . . . . ?
C5 C4 C10 N1 179.8(3) . . . . ?
C5 C4 C10 C9 3.7(5) . . . . ?
C5 C7 C8 O1 -177.0(3) . . . . ?
C5 C7 C8 C9 3.4(5) . . . . ?
C5 C7 C18 O2 175.5(4) . . . . ?
C5 C7 C18 O3 -5.5(6) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
C6 C5 C7 C8 171.9(3) . . . . ?
C6 C5 C7 C18 -8.8(6) . . . . ?
C7 C5 C6 C1 -179.0(3) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C7 C8 C9 C16 -179.9(4) . . . . ?
C8 C7 C18 O2 -5.2(6) . . . . ?
C8 C7 C18 O3 173.9(3) . . . . ?
C8 C9 C10 N1 177.6(3) . . . . ?
C8 C9 C10 C4 -5.6(6) . . . . ?
C8 C9 C16 C11 -177.5(4) . . . . ?
C8 C9 C16 C15 3.4(7) . . . . ?
C10 N1 C11 C12 179.0(4) . . . . ?
C10 N1 C11 C16 -0.2(4) . . . . ?
C10 C4 C5 C6 -175.5(3) . . . . ?
C10 C4 C5 C7 1.7(5) . . . . ?
C10 C9 C16 C11 0.9(4) . . . . ?
C10 C9 C16 C15 -178.2(4) . . . . ?
C11 N1 C10 C4 -175.8(4) . . . . ?
C11 N1 C10 C9 0.7(4) . . . . ?
C11 C12 C13 C14 0.8(7) . . . . ?
C12 C11 C16 C9 -179.6(3) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 -0.8(8) . . . . ?
C13 C14 C15 C16 0.2(7) . . . . ?
C14 C15 C16 C9 179.4(4) . . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
C16 C9 C10 N1 -1.0(4) . . . . ?
C16 C9 C10 C4 175.9(3) . . . . ?
C16 C11 C12 C13 -0.2(6) . . . . ?
C17 N1 C10 C4 7.4(6) . . . . ?
C17 N1 C10 C9 -176.1(4) . . . . ?
C17 N1 C11 C12 -4.0(6) . . . . ?
C17 N1 C11 C16 176.9(4) . . . . ?
C18 O3 C19 C20 -175.1(4) . . . . ?
C18 C7 C8 O1 3.6(6) . . . . ?
C18 C7 C8 C9 -176.0(3) . . . . ?
C19 O3 C18 O2 -4.3(6) . . . . ?
C19 O3 C18 C7 176.6(4) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C21 C26 C25 0.7(6) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C22 C23 C24 C27 177.5(4) . . . . ?
C23 C24 C25 C26 1.7(5) . . . . ?
C23 C24 C25 C36 179.5(3) . . . . ?
C23 C24 C27 N2 1.3(6) . . . . ?
C23 C24 C27 C34 -176.1(3) . . . . ?
C24 C25 C26 C21 -1.7(5) . . . . ?
C24 C25 C36 C35 -3.8(5) . . . . ?
C24 C25 C36 C38 176.0(3) . . . . ?
C24 C27 C34 C33 178.1(3) . . . . ?
C24 C27 C34 C35 -2.8(5) . . . . ?
C25 C24 C27 N2 179.6(3) . . . . ?
C25 C24 C27 C34 2.2(5) . . . . ?
C25 C36 C38 O5 174.3(4) . . . . ?
C25 C36 C38 O6 -6.9(5) . . . . ?
C26 C21 C22 C23 0.3(6) . . . . ?
C26 C25 C36 C35 173.9(3) . . . . ?
C26 C25 C36 C38 -6.3(6) . . . . ?
C27 N2 C28 C29 -179.3(4) . . . . ?
C27 N2 C28 C33 -0.1(4) . . . . ?
C27 C24 C25 C26 -176.8(3) . . . . ?
C27 C24 C25 C36 1.1(5) . . . . ?
C27 C34 C35 O4 -179.4(3) . . . . ?
C27 C34 C35 C36 -0.1(5) . . . . ?
C28 N2 C27 C24 -177.7(3) . . . . ?
C28 N2 C27 C34 -0.1(4) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C28 C33 C34 C27 -0.3(4) . . . . ?
C28 C33 C34 C35 -179.3(4) . . . . ?
C29 C28 C33 C32 0.0(6) . . . . ?
C29 C28 C33 C34 179.5(3) . . . . ?
C29 C30 C31 C32 -0.8(8) . . . . ?
C30 C31 C32 C33 0.0(7) . . . . ?
C31 C32 C33 C28 0.4(6) . . . . ?
C31 C32 C33 C34 -179.0(4) . . . . ?
C32 C33 C34 C27 179.2(4) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
C33 C28 C29 C30 -0.7(6) . . . . ?
C33 C34 C35 O4 -0.5(6) . . . . ?
C33 C34 C35 C36 178.8(4) . . . . ?
C34 C35 C36 C25 3.3(5) . . . . ?
C34 C35 C36 C38 -176.5(3) . . . . ?
C35 C36 C38 O5 -6.0(6) . . . . ?
C35 C36 C38 O6 172.9(3) . . . . ?
C36 C25 C26 C21 -179.5(3) . . . . ?
C37 N2 C27 C24 5.1(6) . . . . ?
C37 N2 C27 C34 -177.2(3) . . . . ?
C37 N2 C28 C29 -2.0(6) . . . . ?
C37 N2 C28 C33 177.2(3) . . . . ?
C38 O6 C39 C40 -176.8(3) . . . . ?
C39 O6 C38 O5 -1.4(6) . . . . ?
C39 O6 C38 C36 179.7(3) . . . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 946429'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_yangjd0927

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H15 N3 O'
_chemical_formula_weight         313.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.904(2)
_cell_length_b                   9.0287(12)
_cell_length_c                   24.322(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.205(13)
_cell_angle_gamma                90
_cell_volume                     3653.4(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16304
_diffrn_reflns_av_unetI/netI     0.1741
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.021
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.804
_reflns_number_total             11132
_reflns_number_gt                3558
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.516
_reflns_Friedel_fraction_max     0.587
_reflns_Friedel_fraction_full    0.589

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1450P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0090(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 685 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11132
_refine_ls_number_parameters     870
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2400
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.3699
_refine_ls_wR_factor_gt          0.2734
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.011

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
O1 O 0.6605(5) 0.4983(13) 0.2358(4) 0.095(3) Uani 1 1 d . . . . .
O2 O 0.1779(5) 0.5024(12) 0.3090(4) 0.092(3) Uani 1 1 d . . . . .
O3 O 0.2943(6) 0.5011(12) 0.7642(4) 0.092(3) Uani 1 1 d . . . . .
O4 O 0.7739(5) 0.4986(12) 0.6918(4) 0.086(3) Uani 1 1 d . . . . .
N1 N 0.8322(6) 0.7758(13) 0.1529(4) 0.079(3) Uani 1 1 d . . . . .
N2 N 0.7435(9) 0.299(2) 0.3507(6) 0.136(6) Uani 1 1 d . . . . .
N3 N 0.8526(6) 0.8563(12) 0.2938(4) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.8052 0.8944 0.2891 0.083 Uiso 1 1 calc R U . . .
N4 N 0.3931(6) 0.7787(12) 0.3926(4) 0.075(3) Uani 1 1 d . . . . .
N5 N 0.2081(10) 0.293(2) 0.1985(6) 0.138(6) Uani 1 1 d . . . . .
N6 N 0.3423(6) 0.8543(12) 0.2518(4) 0.067(3) Uani 1 1 d . . . . .
H6 H 0.2964 0.8916 0.2548 0.081 Uiso 1 1 calc R U . . .
N7 N 0.5072(6) 0.7793(12) 0.8499(4) 0.069(3) Uani 1 1 d . . . . .
N8 N 0.3199(9) 0.2947(18) 0.6505(6) 0.132(6) Uani 1 1 d . . . . .
N9 N 0.4563(6) 0.8545(12) 0.7089(4) 0.072(3) Uani 1 1 d . . . . .
H9 H 0.4106 0.8915 0.7125 0.087 Uiso 1 1 calc R U . . .
N10 N 0.9425(6) 0.7799(12) 0.6058(4) 0.071(3) Uani 1 1 d . . . . .
N11 N 0.8594(9) 0.292(2) 0.8040(6) 0.133(6) Uani 1 1 d . . . . .
N12 N 0.9673(6) 0.8557(12) 0.7473(4) 0.069(3) Uani 1 1 d . . . . .
H12 H 0.9200 0.8928 0.7451 0.083 Uiso 1 1 calc R U . . .
C1 C 0.7707(7) 0.7229(15) 0.1140(5) 0.067(3) Uani 1 1 d . . . . .
C2 C 0.7573(9) 0.7407(17) 0.0569(6) 0.092(4) Uani 1 1 d . . . . .
H2 H 0.7922 0.7949 0.0392 0.110 Uiso 1 1 calc R U . . .
C3 C 0.6908(10) 0.6754(19) 0.0279(6) 0.094(5) Uani 1 1 d . . . . .
H3A H 0.6781 0.6890 -0.0105 0.113 Uiso 1 1 calc R U . . .
C4 C 0.6399(10) 0.5865(19) 0.0548(7) 0.106(5) Uani 1 1 d . . . . .
H4 H 0.5960 0.5398 0.0334 0.127 Uiso 1 1 calc R U . . .
C5 C 0.6536(9) 0.5680(16) 0.1104(6) 0.083(4) Uani 1 1 d . . . . .
H5 H 0.6202 0.5080 0.1274 0.100 Uiso 1 1 calc R U . . .
C6 C 0.7195(7) 0.6412(14) 0.1425(4) 0.061(3) Uani 1 1 d . . . . .
C7 C 0.7560(7) 0.6366(14) 0.2008(5) 0.068(3) Uani 1 1 d . . . . .
C8 C 0.8260(6) 0.7237(14) 0.2058(5) 0.063(3) Uani 1 1 d . . . . .
C9 C 0.7301(8) 0.5561(15) 0.2420(5) 0.072(3) Uani 1 1 d . . . . .
C10 C 0.7858(8) 0.5253(16) 0.2984(5) 0.077(4) Uani 1 1 d . . . . .
H10A H 0.8398 0.5073 0.2916 0.092 Uiso 1 1 calc R U . . .
H10B H 0.7875 0.6126 0.3218 0.092 Uiso 1 1 calc R U . . .
C11 C 0.7607(9) 0.4013(19) 0.3277(6) 0.094(5) Uani 1 1 d . . . . .
C12 C 0.8811(7) 0.7676(14) 0.2554(5) 0.062(3) Uani 1 1 d . . . . .
C13 C 0.9583(8) 0.7274(15) 0.2771(6) 0.083(4) Uani 1 1 d . . . . .
H13 H 0.9918 0.6682 0.2599 0.100 Uiso 1 1 calc R U . . .
C14 C 0.9780(8) 0.7948(17) 0.3319(6) 0.079(4) Uani 1 1 d . . . . .
C15 C 1.0484(10) 0.794(2) 0.3742(8) 0.116(6) Uani 1 1 d . . . . .
H15 H 1.0945 0.7447 0.3685 0.139 Uiso 1 1 calc R U . . .
C16 C 1.0472(11) 0.863(2) 0.4200(7) 0.100(6) Uani 1 1 d . . . . .
H16 H 1.0918 0.8561 0.4484 0.120 Uiso 1 1 calc R U . . .
C17 C 0.9838(13) 0.945(2) 0.4288(6) 0.102(6) Uani 1 1 d . . . . .
H17 H 0.9868 0.9962 0.4623 0.123 Uiso 1 1 calc R U . . .
C18 C 0.9135(10) 0.9542(16) 0.3885(5) 0.092(5) Uani 1 1 d . . . . .
H18 H 0.8703 1.0125 0.3941 0.110 Uiso 1 1 calc R U . . .
C19 C 0.9113(8) 0.8755(16) 0.3415(5) 0.073(4) Uani 1 1 d . . . . .
C20 C 0.8943(9) 0.879(2) 0.1414(6) 0.110(5) Uani 1 1 d . . . . .
H20A H 0.9102 0.9427 0.1731 0.165 Uiso 1 1 calc R U . . .
H20B H 0.8733 0.9384 0.1093 0.165 Uiso 1 1 calc R U . . .
H20C H 0.9401 0.8245 0.1343 0.165 Uiso 1 1 calc R U . . .
C22 C 0.3464(8) 0.7206(15) 0.4337(6) 0.078(4) Uani 1 1 d . . . . .
C23 C 0.3637(9) 0.7367(16) 0.4895(5) 0.084(4) Uani 1 1 d . . . . .
H23 H 0.4075 0.7909 0.5074 0.101 Uiso 1 1 calc R U . . .
C24 C 0.3100(12) 0.664(2) 0.5183(6) 0.108(5) Uani 1 1 d . . . . .
H24 H 0.3173 0.6717 0.5570 0.130 Uiso 1 1 calc R U . . .
C25 C 0.2487(10) 0.5858(19) 0.4911(6) 0.091(5) Uani 1 1 d . . . . .
H25 H 0.2154 0.5374 0.5118 0.110 Uiso 1 1 calc R U . . .
C26 C 0.2320(9) 0.5726(15) 0.4341(6) 0.082(4) Uani 1 1 d . . . . .
H26 H 0.1881 0.5183 0.4163 0.098 Uiso 1 1 calc R U . . .
C27 C 0.2825(8) 0.6422(14) 0.4044(5) 0.070(3) Uani 1 1 d . . . . .
C28 C 0.2901(7) 0.6424(14) 0.3440(5) 0.066(3) Uani 1 1 d . . . . .
C29 C 0.3573(7) 0.7322(14) 0.3407(5) 0.065(3) Uani 1 1 d . . . . .
C30 C 0.2418(8) 0.5605(16) 0.3009(5) 0.075(4) Uani 1 1 d . . . . .
C31 C 0.2717(8) 0.5304(16) 0.2475(5) 0.079(4) Uani 1 1 d . . . . .
H31A H 0.2577 0.6132 0.2222 0.094 Uiso 1 1 calc R U . . .
H31B H 0.3298 0.5226 0.2554 0.094 Uiso 1 1 calc R U . . .
C32 C 0.2382(9) 0.3944(19) 0.2200(6) 0.090(4) Uani 1 1 d . . . . .
C33 C 0.3899(7) 0.7709(15) 0.2913(5) 0.065(3) Uani 1 1 d . . . . .
C34 C 0.4582(7) 0.7285(14) 0.2730(5) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.5001 0.6726 0.2926 0.081 Uiso 1 1 calc R U . . .
C35 C 0.4528(7) 0.7870(14) 0.2177(5) 0.068(3) Uani 1 1 d . . . . .
C36 C 0.5029(9) 0.7823(18) 0.1795(6) 0.094(5) Uani 1 1 d . . . . .
H36 H 0.5526 0.7354 0.1871 0.113 Uiso 1 1 calc R U . . .
C37 C 0.4757(12) 0.851(2) 0.1287(7) 0.104(5) Uani 1 1 d . . . . .
H37 H 0.5074 0.8483 0.1012 0.125 Uiso 1 1 calc R U . . .
C38 C 0.4044(12) 0.922(2) 0.1182(6) 0.104(5) Uani 1 1 d . . . . .
H38 H 0.3880 0.9613 0.0827 0.125 Uiso 1 1 calc R U . . .
C39 C 0.3550(9) 0.9404(18) 0.1562(6) 0.094(5) Uani 1 1 d . . . . .
H39 H 0.3083 0.9968 0.1489 0.113 Uiso 1 1 calc R U . . .
C40 C 0.3798(7) 0.8685(15) 0.2062(6) 0.074(4) Uani 1 1 d . . . . .
C41 C 0.4749(7) 0.7268(13) 0.7987(5) 0.064(3) Uani 1 1 d . . . . .
C42 C 0.4644(10) 0.872(2) 0.4062(6) 0.113(6) Uani 1 1 d . . . . .
H42A H 0.4881 0.8855 0.3735 0.169 Uiso 1 1 calc R U . . .
H42B H 0.5026 0.8259 0.4350 0.169 Uiso 1 1 calc R U . . .
H42C H 0.4494 0.9670 0.4191 0.169 Uiso 1 1 calc R U . . .
C43 C 0.4636(8) 0.7260(15) 0.8874(6) 0.078(4) Uani 1 1 d . . . . .
C44 C 0.4759(9) 0.7397(17) 0.9467(6) 0.092(4) Uani 1 1 d . . . . .
H44 H 0.5195 0.7938 0.9651 0.110 Uiso 1 1 calc R U . . .
C45 C 0.4247(12) 0.6746(19) 0.9766(6) 0.100(5) Uani 1 1 d . . . . .
H45 H 0.4314 0.6882 1.0151 0.120 Uiso 1 1 calc R U . . .
C46 C 0.3597(10) 0.5840(18) 0.9479(7) 0.099(5) Uani 1 1 d . . . . .
H46 H 0.3256 0.5363 0.9683 0.118 Uiso 1 1 calc R U . . .
C47 C 0.3477(9) 0.5672(16) 0.8903(6) 0.084(4) Uani 1 1 d . . . . .
H47 H 0.3059 0.5080 0.8724 0.101 Uiso 1 1 calc R U . . .
C48 C 0.3982(7) 0.6391(14) 0.8591(5) 0.062(3) Uani 1 1 d . . . . .
C49 C 0.4078(7) 0.6379(13) 0.8022(5) 0.064(3) Uani 1 1 d . . . . .
C50 C 0.3588(7) 0.5564(15) 0.7581(5) 0.070(3) Uani 1 1 d . . . . .
C51 C 0.3868(7) 0.5317(15) 0.7045(5) 0.073(3) Uani 1 1 d . . . . .
H51A H 0.3740 0.6176 0.6806 0.087 Uiso 1 1 calc R U . . .
H51B H 0.4447 0.5189 0.7115 0.087 Uiso 1 1 calc R U . . .
C52 C 0.3488(8) 0.402(2) 0.6769(6) 0.093(5) Uani 1 1 d . . . . .
C53 C 0.5744(8) 0.8782(16) 0.8631(6) 0.101(5) Uani 1 1 d . . . . .
H53A H 0.6234 0.8237 0.8645 0.152 Uiso 1 1 calc R U . . .
H53B H 0.5738 0.9235 0.8987 0.152 Uiso 1 1 calc R U . . .
H53C H 0.5708 0.9535 0.8349 0.152 Uiso 1 1 calc R U . . .
C54 C 0.5035(7) 0.7687(14) 0.7475(5) 0.066(3) Uani 1 1 d . . . . .
C55 C 0.5712(8) 0.7276(16) 0.7260(6) 0.084(4) Uani 1 1 d . . . . .
H55 H 0.6134 0.6695 0.7439 0.101 Uiso 1 1 calc R U . . .
C57 C 0.5648(8) 0.7892(16) 0.6724(6) 0.074(3) Uani 1 1 d . . . . .
C58 C 0.6130(10) 0.789(2) 0.6340(8) 0.101(5) Uani 1 1 d . . . . .
H58 H 0.6627 0.7422 0.6420 0.121 Uiso 1 1 calc R U . . .
C59 C 0.5914(12) 0.854(3) 0.5859(10) 0.125(8) Uani 1 1 d . . . . .
H59 H 0.6227 0.8447 0.5583 0.150 Uiso 1 1 calc R U . . .
C60 C 0.5192(15) 0.939(2) 0.5760(7) 0.123(7) Uani 1 1 d . . . . .
H60 H 0.5056 0.9864 0.5418 0.147 Uiso 1 1 calc R U . . .
C61 C 0.4691(11) 0.954(2) 0.6132(5) 0.105(6) Uani 1 1 d . . . . .
H61 H 0.4230 1.0124 0.6072 0.126 Uiso 1 1 calc R U . . .
C62 C 0.4945(8) 0.8734(15) 0.6613(5) 0.074(4) Uani 1 1 d . . . . .
C63 C 0.9354(7) 0.7321(14) 0.6591(5) 0.069(3) Uani 1 1 d . . . . .
C64 C 0.8769(8) 0.7249(14) 0.5670(5) 0.071(3) Uani 1 1 d . . . . .
C65 C 0.8633(10) 0.7369(19) 0.5104(5) 0.093(5) Uani 1 1 d . . . . .
H65 H 0.8988 0.7879 0.4920 0.111 Uiso 1 1 calc R U . . .
C66 C 0.7962(12) 0.672(2) 0.4816(7) 0.119(6) Uani 1 1 d . . . . .
H66 H 0.7838 0.6834 0.4430 0.143 Uiso 1 1 calc R U . . .
C67 C 0.7445(10) 0.5862(17) 0.5091(6) 0.097(5) Uani 1 1 d . . . . .
H67 H 0.6988 0.5419 0.4888 0.117 Uiso 1 1 calc R U . . .
C68 C 0.7622(9) 0.5703(16) 0.5639(6) 0.083(4) Uani 1 1 d . . . . .
H68 H 0.7295 0.5105 0.5815 0.099 Uiso 1 1 calc R U . . .
C69 C 0.8288(8) 0.6404(16) 0.5969(6) 0.075(4) Uani 1 1 d . . . . .
C70 C 0.8666(7) 0.6448(14) 0.6562(4) 0.063(3) Uani 1 1 d . . . . .
C71 C 0.8416(8) 0.5558(14) 0.6972(5) 0.068(3) Uani 1 1 d . . . . .
C72 C 0.8972(8) 0.5296(15) 0.7511(5) 0.072(3) Uani 1 1 d . . . . .
H72A H 0.9516 0.5196 0.7439 0.086 Uiso 1 1 calc R U . . .
H72B H 0.8960 0.6153 0.7750 0.086 Uiso 1 1 calc R U . . .
C73 C 0.8770(9) 0.397(2) 0.7806(6) 0.093(5) Uani 1 1 d . . . . .
C74 C 1.0054(9) 0.8714(18) 0.5913(6) 0.099(5) Uani 1 1 d . . . . .
H74A H 1.0393 0.9056 0.6247 0.148 Uiso 1 1 calc R U . . .
H74B H 0.9820 0.9549 0.5699 0.148 Uiso 1 1 calc R U . . .
H74C H 1.0367 0.8148 0.5695 0.148 Uiso 1 1 calc R U . . .
C75 C 0.9927(7) 0.7736(14) 0.7076(5) 0.070(3) Uani 1 1 d . . . . .
C76 C 1.0710(7) 0.7267(14) 0.7280(5) 0.067(3) Uani 1 1 d . . . . .
H76 H 1.1019 0.6659 0.7094 0.080 Uiso 1 1 calc R U . . .
C77 C 1.0946(7) 0.7857(15) 0.7803(5) 0.068(3) Uani 1 1 d . . . . .
C78 C 1.1630(8) 0.7759(19) 0.8194(7) 0.098(5) Uani 1 1 d . . . . .
H78 H 1.2083 0.7238 0.8136 0.117 Uiso 1 1 calc R U . . .
C79 C 1.1586(13) 0.856(2) 0.8722(8) 0.119(6) Uani 1 1 d . . . . .
H79 H 1.2038 0.8538 0.9002 0.143 Uiso 1 1 calc R U . . .
C80 C 1.0967(13) 0.929(2) 0.8823(7) 0.114(6) Uani 1 1 d . . . . .
H80 H 1.0983 0.9739 0.9169 0.137 Uiso 1 1 calc R U . . .
C81 C 1.0308(10) 0.940(2) 0.8432(6) 0.101(5) Uani 1 1 d . . . . .
H81 H 0.9865 0.9932 0.8501 0.121 Uiso 1 1 calc R U . . .
C82 C 1.0293(8) 0.8706(15) 0.7921(5) 0.069(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.270(14) . ?
O2 C30 1.247(14) . ?
O3 C50 1.232(14) . ?
O4 C71 1.242(14) . ?
N1 C1 1.361(15) . ?
N1 C8 1.391(14) . ?
N1 C20 1.470(16) . ?
N2 C11 1.146(18) . ?
N3 C12 1.380(13) . ?
N3 C19 1.397(14) . ?
N3 H3 0.8600 . ?
N4 C29 1.366(14) . ?
N4 C42 1.462(16) . ?
N4 C22 1.475(15) . ?
N5 C32 1.132(19) . ?
N6 C33 1.366(14) . ?
N6 C40 1.378(14) . ?
N6 H6 0.8600 . ?
N7 C43 1.359(14) . ?
N7 C41 1.353(14) . ?
N7 C53 1.435(15) . ?
N8 C52 1.216(19) . ?
N9 C54 1.362(14) . ?
N9 C62 1.432(14) . ?
N9 H9 0.8600 . ?
N10 C63 1.393(13) . ?
N10 C64 1.413(15) . ?
N10 C74 1.438(15) . ?
N11 C73 1.173(19) . ?
N12 C75 1.347(14) . ?
N12 C82 1.377(14) . ?
N12 H12 0.8600 . ?
C1 C2 1.377(17) . ?
C1 C6 1.410(16) . ?
C2 C3 1.352(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.42(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.342(18) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(15) . ?
C7 C9 1.371(16) . ?
C7 C8 1.408(15) . ?
C8 C12 1.444(15) . ?
C9 C10 1.544(17) . ?
C10 C11 1.431(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.366(16) . ?
C13 C14 1.450(18) . ?
C13 H13 0.9300 . ?
C14 C19 1.396(17) . ?
C14 C15 1.429(18) . ?
C15 C16 1.28(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.40(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.342(17) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 C23 1.344(17) . ?
C22 C27 1.379(18) . ?
C23 C24 1.40(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.33(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(18) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(17) . ?
C26 H26 0.9300 . ?
C27 C28 1.497(16) . ?
C28 C29 1.409(16) . ?
C28 C30 1.418(16) . ?
C29 C33 1.451(15) . ?
C30 C31 1.500(16) . ?
C31 C32 1.46(2) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 C34 1.363(15) . ?
C34 C35 1.433(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.364(16) . ?
C35 C40 1.422(16) . ?
C36 C37 1.39(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.360(19) . ?
C38 H38 0.9300 . ?
C39 C40 1.377(16) . ?
C39 H39 0.9300 . ?
C41 C49 1.404(15) . ?
C41 C54 1.462(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.424(17) . ?
C43 C48 1.430(16) . ?
C44 C45 1.359(19) . ?
C44 H44 0.9300 . ?
C45 C46 1.45(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.389(18) . ?
C46 H46 0.9300 . ?
C47 C48 1.399(17) . ?
C47 H47 0.9300 . ?
C48 C49 1.420(15) . ?
C49 C50 1.438(17) . ?
C50 C51 1.479(16) . ?
C51 C52 1.44(2) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.392(16) . ?
C55 C57 1.403(18) . ?
C55 H55 0.9300 . ?
C57 C58 1.344(18) . ?
C57 C62 1.396(17) . ?
C58 C59 1.30(2) . ?
C58 H58 0.9300 . ?
C59 C60 1.43(3) . ?
C59 H59 0.9300 . ?
C60 C61 1.35(2) . ?
C60 H60 0.9300 . ?
C61 C62 1.380(19) . ?
C61 H61 0.9300 . ?
C63 C70 1.396(15) . ?
C63 C75 1.436(16) . ?
C64 C65 1.360(16) . ?
C64 C69 1.407(16) . ?
C65 C66 1.36(2) . ?
C65 H65 0.9300 . ?
C66 C67 1.42(2) . ?
C66 H66 0.9300 . ?
C67 C68 1.322(18) . ?
C67 H67 0.9300 . ?
C68 C69 1.410(17) . ?
C68 H68 0.9300 . ?
C69 C70 1.472(16) . ?
C70 C71 1.403(16) . ?
C71 C72 1.491(17) . ?
C72 C73 1.46(2) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 C76 1.395(16) . ?
C76 C77 1.372(15) . ?
C76 H76 0.9300 . ?
C77 C78 1.363(16) . ?
C77 C82 1.414(16) . ?
C78 C79 1.49(2) . ?
C78 H78 0.9300 . ?
C79 C80 1.29(2) . ?
C79 H79 0.9300 . ?
C80 C81 1.33(2) . ?
C80 H80 0.9300 . ?
C81 C82 1.389(18) . ?
C81 H81 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
C1 N1 C8 110.5(10) . . ?
C1 N1 C20 125.1(11) . . ?
C8 N1 C20 124.3(11) . . ?
C12 N3 C19 110.5(10) . . ?
C12 N3 H3 124.7 . . ?
C19 N3 H3 124.7 . . ?
C29 N4 C42 126.8(11) . . ?
C29 N4 C22 108.3(10) . . ?
C42 N4 C22 124.8(11) . . ?
C33 N6 C40 108.6(10) . . ?
C33 N6 H6 125.7 . . ?
C40 N6 H6 125.7 . . ?
C43 N7 C41 108.4(10) . . ?
C43 N7 C53 124.8(11) . . ?
C41 N7 C53 126.7(11) . . ?
C54 N9 C62 109.4(10) . . ?
C54 N9 H9 125.3 . . ?
C62 N9 H9 125.3 . . ?
C63 N10 C64 109.0(10) . . ?
C63 N10 C74 126.6(11) . . ?
C64 N10 C74 124.4(10) . . ?
C75 N12 C82 109.0(10) . . ?
C75 N12 H12 125.5 . . ?
C82 N12 H12 125.5 . . ?
N1 C1 C2 128.9(13) . . ?
N1 C1 C6 107.6(10) . . ?
C2 C1 C6 123.5(12) . . ?
C3 C2 C1 116.6(13) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 121.5(14) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 121.7(16) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 118.6(15) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 117.9(11) . . ?
C1 C6 C7 107.8(11) . . ?
C5 C6 C7 133.7(12) . . ?
C9 C7 C8 127.3(12) . . ?
C9 C7 C6 126.6(12) . . ?
C8 C7 C6 106.0(11) . . ?
N1 C8 C7 108.0(11) . . ?
N1 C8 C12 122.5(10) . . ?
C7 C8 C12 129.3(11) . . ?
O1 C9 C7 122.6(12) . . ?
O1 C9 C10 115.9(11) . . ?
C7 C9 C10 121.4(11) . . ?
C11 C10 C9 113.3(12) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C10 177.0(19) . . ?
C13 C12 N3 108.5(11) . . ?
C13 C12 C8 132.8(12) . . ?
N3 C12 C8 118.3(10) . . ?
C12 C13 C14 106.9(13) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 H13 126.5 . . ?
C19 C14 C15 118.3(15) . . ?
C19 C14 C13 108.1(12) . . ?
C15 C14 C13 133.5(16) . . ?
C16 C15 C14 119.2(19) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 122.7(17) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.7 . . ?
C16 C17 C18 121.3(15) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 117.2(16) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C18 C19 C14 121.2(14) . . ?
C18 C19 N3 132.9(14) . . ?
C14 C19 N3 105.8(11) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C22 C27 126.0(13) . . ?
C23 C22 N4 126.8(13) . . ?
C27 C22 N4 107.2(11) . . ?
C22 C23 C24 114.2(14) . . ?
C22 C23 H23 122.9 . . ?
C24 C23 H23 122.9 . . ?
C25 C24 C23 121.0(13) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 123.5(15) . . ?
C24 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 117.4(15) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C22 117.9(13) . . ?
C26 C27 C28 133.6(13) . . ?
C22 C27 C28 108.2(11) . . ?
C29 C28 C30 128.5(11) . . ?
C29 C28 C27 105.4(11) . . ?
C30 C28 C27 125.9(11) . . ?
N4 C29 C28 110.7(10) . . ?
N4 C29 C33 121.3(10) . . ?
C28 C29 C33 127.9(11) . . ?
O2 C30 C28 120.3(11) . . ?
O2 C30 C31 119.6(12) . . ?
C28 C30 C31 119.8(11) . . ?
C32 C31 C30 112.7(11) . . ?
C32 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
N5 C32 C31 176.2(18) . . ?
C34 C33 N6 110.7(10) . . ?
C34 C33 C29 132.1(13) . . ?
N6 C33 C29 116.9(10) . . ?
C33 C34 C35 106.7(11) . . ?
C33 C34 H34 126.7 . . ?
C35 C34 H34 126.7 . . ?
C36 C35 C40 120.2(13) . . ?
C36 C35 C34 133.2(13) . . ?
C40 C35 C34 106.5(11) . . ?
C35 C36 C37 116.5(15) . . ?
C35 C36 H36 121.8 . . ?
C37 C36 H36 121.8 . . ?
C38 C37 C36 121.7(15) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 124.4(15) . . ?
C37 C38 H38 117.8 . . ?
C39 C38 H38 117.8 . . ?
C38 C39 C40 114.5(14) . . ?
C38 C39 H39 122.7 . . ?
C40 C39 H39 122.7 . . ?
N6 C40 C39 130.1(12) . . ?
N6 C40 C35 107.5(11) . . ?
C39 C40 C35 122.4(13) . . ?
N7 C41 C49 110.0(10) . . ?
N7 C41 C54 123.5(10) . . ?
C49 C41 C54 126.3(11) . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C44 130.5(13) . . ?
N7 C43 C48 109.6(11) . . ?
C44 C43 C48 119.9(12) . . ?
C45 C44 C43 120.8(14) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 119.1(13) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 120.8(14) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 120.3(14) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C49 135.4(12) . . ?
C47 C48 C43 119.1(11) . . ?
C49 C48 C43 105.2(11) . . ?
C41 C49 C48 106.8(11) . . ?
C41 C49 C50 127.7(11) . . ?
C48 C49 C50 125.5(11) . . ?
O3 C50 C49 121.5(11) . . ?
O3 C50 C51 118.3(13) . . ?
C49 C50 C51 120.2(11) . . ?
C52 C51 C50 110.3(11) . . ?
C52 C51 H51A 109.6 . . ?
C50 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
N8 C52 C51 175.3(14) . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N9 C54 C55 108.2(11) . . ?
N9 C54 C41 119.6(10) . . ?
C55 C54 C41 132.0(13) . . ?
C54 C55 C57 108.1(12) . . ?
C54 C55 H55 126.0 . . ?
C57 C55 H55 125.9 . . ?
C58 C57 C62 117.8(14) . . ?
C58 C57 C55 133.5(15) . . ?
C62 C57 C55 108.6(12) . . ?
C59 C58 C57 121.1(18) . . ?
C59 C58 H58 119.5 . . ?
C57 C58 H58 119.4 . . ?
C58 C59 C60 119.3(18) . . ?
C58 C59 H59 120.4 . . ?
C60 C59 H59 120.4 . . ?
C61 C60 C59 124.2(19) . . ?
C61 C60 H60 117.9 . . ?
C59 C60 H60 117.9 . . ?
C60 C61 C62 112.0(18) . . ?
C60 C61 H61 124.0 . . ?
C62 C61 H61 124.0 . . ?
C61 C62 C57 125.3(13) . . ?
C61 C62 N9 129.1(14) . . ?
C57 C62 N9 105.6(12) . . ?
C70 C63 N10 109.6(10) . . ?
C70 C63 C75 128.6(11) . . ?
N10 C63 C75 121.8(11) . . ?
C65 C64 C69 123.8(14) . . ?
C65 C64 N10 128.3(12) . . ?
C69 C64 N10 107.6(10) . . ?
C64 C65 C66 117.6(15) . . ?
C64 C65 H65 121.2 . . ?
C66 C65 H65 121.2 . . ?
C65 C66 C67 121.3(15) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C66 119.1(16) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C67 C68 C69 122.6(14) . . ?
C67 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
C64 C69 C68 115.2(12) . . ?
C64 C69 C70 107.5(11) . . ?
C68 C69 C70 137.1(12) . . ?
C63 C70 C71 129.8(11) . . ?
C63 C70 C69 106.2(10) . . ?
C71 C70 C69 123.3(11) . . ?
O4 C71 C70 123.5(12) . . ?
O4 C71 C72 116.9(11) . . ?
C70 C71 C72 119.6(11) . . ?
C73 C72 C71 113.3(11) . . ?
C73 C72 H72A 108.9 . . ?
C71 C72 H72A 108.9 . . ?
C73 C72 H72B 108.9 . . ?
C71 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
N11 C73 C72 178.8(18) . . ?
N10 C74 H74A 109.5 . . ?
N10 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N10 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N12 C75 C76 108.3(11) . . ?
N12 C75 C63 118.5(11) . . ?
C76 C75 C63 132.3(13) . . ?
C77 C76 C75 108.4(11) . . ?
C77 C76 H76 125.8 . . ?
C75 C76 H76 125.8 . . ?
C78 C77 C76 133.9(14) . . ?
C78 C77 C82 119.4(13) . . ?
C76 C77 C82 106.7(11) . . ?
C77 C78 C79 113.8(14) . . ?
C77 C78 H78 123.1 . . ?
C79 C78 H78 123.1 . . ?
C80 C79 C78 125.2(17) . . ?
C80 C79 H79 117.4 . . ?
C78 C79 H79 117.4 . . ?
C79 C80 C81 120.2(18) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 H80 119.9 . . ?
C80 C81 C82 119.0(16) . . ?
C80 C81 H81 120.5 . . ?
C82 C81 H81 120.5 . . ?
N12 C82 C81 130.0(13) . . ?
N12 C82 C77 107.4(10) . . ?
C81 C82 C77 122.3(12) . . ?

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
C8 N1 C1 C2 -175.8(13) . . . . ?
C20 N1 C1 C2 7(2) . . . . ?
C8 N1 C1 C6 3.8(14) . . . . ?
C20 N1 C1 C6 -173.4(12) . . . . ?
N1 C1 C2 C3 179.9(14) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
N1 C1 C6 C5 -176.3(11) . . . . ?
C2 C1 C6 C5 3.3(18) . . . . ?
N1 C1 C6 C7 -4.4(13) . . . . ?
C2 C1 C6 C7 175.3(12) . . . . ?
C4 C5 C6 C1 -3.9(19) . . . . ?
C4 C5 C6 C7 -173.2(14) . . . . ?
C1 C6 C7 C9 -172.9(12) . . . . ?
C5 C6 C7 C9 -3(2) . . . . ?
C1 C6 C7 C8 3.4(13) . . . . ?
C5 C6 C7 C8 173.5(13) . . . . ?
C1 N1 C8 C7 -1.7(14) . . . . ?
C20 N1 C8 C7 175.5(12) . . . . ?
C1 N1 C8 C12 -177.0(11) . . . . ?
C20 N1 C8 C12 0.2(19) . . . . ?
C9 C7 C8 N1 175.2(12) . . . . ?
C6 C7 C8 N1 -1.1(13) . . . . ?
C9 C7 C8 C12 -10(2) . . . . ?
C6 C7 C8 C12 173.9(12) . . . . ?
C8 C7 C9 O1 169.4(13) . . . . ?
C6 C7 C9 O1 -15(2) . . . . ?
C8 C7 C9 C10 -13(2) . . . . ?
C6 C7 C9 C10 162.6(12) . . . . ?
O1 C9 C10 C11 18.3(17) . . . . ?
C7 C9 C10 C11 -159.4(14) . . . . ?
C19 N3 C12 C13 0.1(14) . . . . ?
C19 N3 C12 C8 174.0(10) . . . . ?
N1 C8 C12 C13 -76.7(19) . . . . ?
C7 C8 C12 C13 109.0(16) . . . . ?
N1 C8 C12 N3 111.1(12) . . . . ?
C7 C8 C12 N3 -63.2(18) . . . . ?
N3 C12 C13 C14 0.2(14) . . . . ?
C8 C12 C13 C14 -172.5(12) . . . . ?
C12 C13 C14 C19 -0.5(15) . . . . ?
C12 C13 C14 C15 -179.8(14) . . . . ?
C19 C14 C15 C16 2(2) . . . . ?
C13 C14 C15 C16 -178.3(15) . . . . ?
C14 C15 C16 C17 -5(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C14 -3.6(19) . . . . ?
C17 C18 C19 N3 178.9(13) . . . . ?
C15 C14 C19 C18 1.8(19) . . . . ?
C13 C14 C19 C18 -177.6(12) . . . . ?
C15 C14 C19 N3 179.9(12) . . . . ?
C13 C14 C19 N3 0.5(13) . . . . ?
C12 N3 C19 C18 177.5(13) . . . . ?
C12 N3 C19 C14 -0.3(13) . . . . ?
C29 N4 C22 C23 177.1(14) . . . . ?
C42 N4 C22 C23 -4(2) . . . . ?
C29 N4 C22 C27 -1.0(13) . . . . ?
C42 N4 C22 C27 178.0(13) . . . . ?
C27 C22 C23 C24 0(2) . . . . ?
N4 C22 C23 C24 -177.7(13) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C24 C25 C26 C27 1(2) . . . . ?
C25 C26 C27 C22 0.0(19) . . . . ?
C25 C26 C27 C28 172.8(14) . . . . ?
C23 C22 C27 C26 -1(2) . . . . ?
N4 C22 C27 C26 177.5(11) . . . . ?
C23 C22 C27 C28 -175.1(13) . . . . ?
N4 C22 C27 C28 3.0(14) . . . . ?
C26 C27 C28 C29 -177.2(14) . . . . ?
C22 C27 C28 C29 -3.9(14) . . . . ?
C26 C27 C28 C30 -1(2) . . . . ?
C22 C27 C28 C30 172.6(13) . . . . ?
C42 N4 C29 C28 179.5(13) . . . . ?
C22 N4 C29 C28 -1.6(14) . . . . ?
C42 N4 C29 C33 1(2) . . . . ?
C22 N4 C29 C33 -179.5(11) . . . . ?
C30 C28 C29 N4 -173.1(13) . . . . ?
C27 C28 C29 N4 3.3(14) . . . . ?
C30 C28 C29 C33 5(2) . . . . ?
C27 C28 C29 C33 -178.9(12) . . . . ?
C29 C28 C30 O2 -170.3(13) . . . . ?
C27 C28 C30 O2 14(2) . . . . ?
C29 C28 C30 C31 16(2) . . . . ?
C27 C28 C30 C31 -159.7(12) . . . . ?
O2 C30 C31 C32 -21.3(19) . . . . ?
C28 C30 C31 C32 152.4(14) . . . . ?
C40 N6 C33 C34 -0.4(14) . . . . ?
C40 N6 C33 C29 -174.6(10) . . . . ?
N4 C29 C33 C34 69.5(19) . . . . ?
C28 C29 C33 C34 -108.1(16) . . . . ?
N4 C29 C33 N6 -117.8(13) . . . . ?
C28 C29 C33 N6 64.6(18) . . . . ?
N6 C33 C34 C35 -1.0(14) . . . . ?
C29 C33 C34 C35 172.1(12) . . . . ?
C33 C34 C35 C36 179.0(14) . . . . ?
C33 C34 C35 C40 1.9(13) . . . . ?
C40 C35 C36 C37 -4(2) . . . . ?
C34 C35 C36 C37 178.8(13) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C36 C37 C38 C39 4(3) . . . . ?
C37 C38 C39 C40 -5(3) . . . . ?
C33 N6 C40 C39 179.1(14) . . . . ?
C33 N6 C40 C35 1.6(14) . . . . ?
C38 C39 C40 N6 -174.9(14) . . . . ?
C38 C39 C40 C35 2(2) . . . . ?
C36 C35 C40 N6 -179.7(12) . . . . ?
C34 C35 C40 N6 -2.1(13) . . . . ?
C36 C35 C40 C39 3(2) . . . . ?
C34 C35 C40 C39 -179.9(13) . . . . ?
C43 N7 C41 C49 0.6(14) . . . . ?
C53 N7 C41 C49 -177.5(12) . . . . ?
C43 N7 C41 C54 176.1(11) . . . . ?
C53 N7 C41 C54 -2.0(19) . . . . ?
C41 N7 C43 C44 175.1(14) . . . . ?
C53 N7 C43 C44 -7(2) . . . . ?
C41 N7 C43 C48 -2.1(14) . . . . ?
C53 N7 C43 C48 176.0(11) . . . . ?
N7 C43 C44 C45 -178.9(14) . . . . ?
C48 C43 C44 C45 -2(2) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C49 173.7(14) . . . . ?
C46 C47 C48 C43 2(2) . . . . ?
N7 C43 C48 C47 176.8(11) . . . . ?
C44 C43 C48 C47 -0.7(19) . . . . ?
N7 C43 C48 C49 2.7(14) . . . . ?
C44 C43 C48 C49 -174.8(12) . . . . ?
N7 C41 C49 C48 1.1(13) . . . . ?
C54 C41 C49 C48 -174.2(11) . . . . ?
N7 C41 C49 C50 -177.1(12) . . . . ?
C54 C41 C49 C50 8(2) . . . . ?
C47 C48 C49 C41 -174.9(14) . . . . ?
C43 C48 C49 C41 -2.3(13) . . . . ?
C47 C48 C49 C50 3(2) . . . . ?
C43 C48 C49 C50 176.0(12) . . . . ?
C41 C49 C50 O3 -168.5(12) . . . . ?
C48 C49 C50 O3 14(2) . . . . ?
C41 C49 C50 C51 14(2) . . . . ?
C48 C49 C50 C51 -163.8(12) . . . . ?
O3 C50 C51 C52 -21.8(17) . . . . ?
C49 C50 C51 C52 155.7(13) . . . . ?
C62 N9 C54 C55 -1.4(14) . . . . ?
C62 N9 C54 C41 -176.6(10) . . . . ?
N7 C41 C54 N9 -110.6(13) . . . . ?
C49 C41 C54 N9 64.2(17) . . . . ?
N7 C41 C54 C55 75.6(19) . . . . ?
C49 C41 C54 C55 -109.7(16) . . . . ?
N9 C54 C55 C57 -0.5(14) . . . . ?
C41 C54 C55 C57 173.9(13) . . . . ?
C54 C55 C57 C58 177.6(17) . . . . ?
C54 C55 C57 C62 2.2(15) . . . . ?
C62 C57 C58 C59 -6(2) . . . . ?
C55 C57 C58 C59 178.5(17) . . . . ?
C57 C58 C59 C60 6(3) . . . . ?
C58 C59 C60 C61 -2(3) . . . . ?
C59 C60 C61 C62 -2(2) . . . . ?
C60 C61 C62 C57 2.3(19) . . . . ?
C60 C61 C62 N9 -176.4(12) . . . . ?
C58 C57 C62 C61 2(2) . . . . ?
C55 C57 C62 C61 178.1(13) . . . . ?
C58 C57 C62 N9 -179.2(13) . . . . ?
C55 C57 C62 N9 -3.0(14) . . . . ?
C54 N9 C62 C61 -178.4(13) . . . . ?
C54 N9 C62 C57 2.7(13) . . . . ?
C64 N10 C63 C70 0.8(14) . . . . ?
C74 N10 C63 C70 -179.7(12) . . . . ?
C64 N10 C63 C75 -178.6(12) . . . . ?
C74 N10 C63 C75 0.9(19) . . . . ?
C63 N10 C64 C65 -175.2(14) . . . . ?
C74 N10 C64 C65 5(2) . . . . ?
C63 N10 C64 C69 -0.6(14) . . . . ?
C74 N10 C64 C69 179.9(12) . . . . ?
C69 C64 C65 C66 5(2) . . . . ?
N10 C64 C65 C66 178.7(15) . . . . ?
C64 C65 C66 C67 -4(3) . . . . ?
C65 C66 C67 C68 0(3) . . . . ?
C66 C67 C68 C69 3(2) . . . . ?
C65 C64 C69 C68 -2(2) . . . . ?
N10 C64 C69 C68 -176.9(11) . . . . ?
C65 C64 C69 C70 175.2(13) . . . . ?
N10 C64 C69 C70 0.2(14) . . . . ?
C67 C68 C69 C64 -2(2) . . . . ?
C67 C68 C69 C70 -178.0(15) . . . . ?
N10 C63 C70 C71 169.4(12) . . . . ?
C75 C63 C70 C71 -11(2) . . . . ?
N10 C63 C70 C69 -0.6(14) . . . . ?
C75 C63 C70 C69 178.7(13) . . . . ?
C64 C69 C70 C63 0.2(14) . . . . ?
C68 C69 C70 C63 176.4(16) . . . . ?
C64 C69 C70 C71 -170.6(12) . . . . ?
C68 C69 C70 C71 6(2) . . . . ?
C63 C70 C71 O4 170.1(14) . . . . ?
C69 C70 C71 O4 -21(2) . . . . ?
C63 C70 C71 C72 -8(2) . . . . ?
C69 C70 C71 C72 160.2(12) . . . . ?
O4 C71 C72 C73 22.4(18) . . . . ?
C70 C71 C72 C73 -159.1(13) . . . . ?
C82 N12 C75 C76 3.5(14) . . . . ?
C82 N12 C75 C63 174.2(11) . . . . ?
C70 C63 C75 N12 -62.3(18) . . . . ?
N10 C63 C75 N12 116.9(13) . . . . ?
C70 C63 C75 C76 105.7(17) . . . . ?
N10 C63 C75 C76 -75.1(19) . . . . ?
N12 C75 C76 C77 -2.1(14) . . . . ?
C63 C75 C76 C77 -171.1(12) . . . . ?
C75 C76 C77 C78 178.9(15) . . . . ?
C75 C76 C77 C82 -0.1(14) . . . . ?
C76 C77 C78 C79 -177.2(14) . . . . ?
C82 C77 C78 C79 2(2) . . . . ?
C77 C78 C79 C80 1(3) . . . . ?
C78 C79 C80 C81 -2(3) . . . . ?
C79 C80 C81 C82 1(3) . . . . ?
C75 N12 C82 C81 -177.2(14) . . . . ?
C75 N12 C82 C77 -3.6(14) . . . . ?
C80 C81 C82 N12 174.3(15) . . . . ?
C80 C81 C82 C77 1(2) . . . . ?
C78 C77 C82 N12 -177.0(12) . . . . ?
C76 C77 C82 N12 2.2(14) . . . . ?
C78 C77 C82 C81 -3(2) . . . . ?
C76 C77 C82 C81 176.4(13) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-2



_database_code_depnum_ccdc_archive 'CCDC 963620'
