# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_830
_database_code_depnum_ccdc_archive 'CCDC 1003005'
#Added by publCIF



_audit_update_record             
;
2015-10-01 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  ?
#Added by publCIF




_cell_special_details            ?
_audit_creation_date             2012-09-25
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            N',N''-Didodecylbisindolylmaleimide
_chemical_name_systematic        
3,4-bis(1-dodecyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
_chemical_formula_moiety         'C44 H61 N3 O2'
_chemical_formula_sum            'C44 H61 N3 O2'
_chemical_formula_weight         663.96
_chemical_melting_point          368
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.2782(9)
_cell_length_b                   11.2830(9)
_cell_length_c                   15.7258(13)
_cell_angle_alpha                88.215(7)
_cell_angle_beta                 79.997(7)
_cell_angle_gamma                83.701(7)
_cell_volume                     1958.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3237
_cell_measurement_temperature    102.3
_cell_measurement_theta_max      29.1674
_cell_measurement_theta_min      3.1720
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_special_details           ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14911
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_diffrn_ambient_temperature      102.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.9831   77.0000  -30.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -18.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2956 -102.0000   92.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega  -19.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2956  -37.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
  4 omega   -5.00   50.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2956  -77.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2956  -37.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
  6 omega   -9.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.2956   77.0000 -120.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0305009000
_diffrn_orient_matrix_UB_12      -0.0029655000
_diffrn_orient_matrix_UB_13      -0.0356015000
_diffrn_orient_matrix_UB_21      -0.0547921000
_diffrn_orient_matrix_UB_22      0.0242999000
_diffrn_orient_matrix_UB_23      0.0256694000
_diffrn_orient_matrix_UB_31      0.0139519000
_diffrn_orient_matrix_UB_32      0.0582918000
_diffrn_orient_matrix_UB_33      -0.0131374000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5830
_reflns_number_total             7680
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+1.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1375
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.45967(13) 0.16082(11) -0.00615(8) 0.0204(3) Uani 1 1 d . . .
O2 O 0.53141(14) -0.06029(11) -0.25084(8) 0.0234(3) Uani 1 1 d . . .
N1 N 0.49479(16) 0.02326(13) -0.11560(10) 0.0191(4) Uani 1 1 d . . .
H1 H 0.4990 -0.0410 -0.0849 0.023 Uiso 1 1 calc R . .
N2 N 0.52922(16) 0.17808(14) -0.46576(10) 0.0204(4) Uani 1 1 d . . .
C16 C 0.49745(18) 0.54615(16) -0.15276(11) 0.0173(4) Uani 1 1 d . . .
N3 N 0.41410(15) 0.52700(13) -0.07911(9) 0.0169(4) Uani 1 1 d . . .
C15 C 0.53249(18) 0.43607(16) -0.19469(11) 0.0160(4) Uani 1 1 d . . .
C35 C 0.21977(19) 0.81245(17) -0.00003(12) 0.0219(4) Uani 1 1 d . . .
H35A H 0.2852 0.8600 -0.0223 0.026 Uiso 1 1 calc R . .
H35B H 0.1463 0.8526 -0.0163 0.026 Uiso 1 1 calc R . .
C1 C 0.50900(18) 0.02659(16) -0.20513(12) 0.0172(4) Uani 1 1 d . . .
C27 C 0.8597(2) -0.13781(18) -0.92604(13) 0.0249(5) Uani 1 1 d . . .
H27A H 0.7857 -0.1049 -0.9454 0.030 Uiso 1 1 calc R . .
H27B H 0.9235 -0.0905 -0.9525 0.030 Uiso 1 1 calc R . .
C5 C 0.54877(18) 0.12333(17) -0.39020(11) 0.0185(4) Uani 1 1 d . . .
H5 H 0.5961 0.0512 -0.3862 0.022 Uiso 1 1 calc R . .
C37 C 0.1767(2) 0.93330(18) 0.13658(13) 0.0243(5) Uani 1 1 d . . .
H37A H 0.2400 0.9814 0.1107 0.029 Uiso 1 1 calc R . .
H37B H 0.1011 0.9697 0.1213 0.029 Uiso 1 1 calc R . .
C19 C 0.67275(19) 0.53489(18) -0.29771(12) 0.0223(4) Uani 1 1 d . . .
H19 H 0.7338 0.5322 -0.3459 0.027 Uiso 1 1 calc R . .
C14 C 0.46507(17) 0.34878(16) -0.14400(11) 0.0153(4) Uani 1 1 d . . .
C4 C 0.47302(17) 0.13658(16) -0.08268(12) 0.0165(4) Uani 1 1 d . . .
C25 C 0.8101(2) 0.00568(18) -0.80125(12) 0.0244(5) Uani 1 1 d . . .
H25A H 0.8781 0.0498 -0.8240 0.029 Uiso 1 1 calc R . .
H25B H 0.7419 0.0389 -0.8276 0.029 Uiso 1 1 calc R . .
C8 C 0.45417(19) 0.28293(17) -0.44688(12) 0.0198(4) Uani 1 1 d . . .
C26 C 0.8424(2) -0.12417(18) -0.82828(13) 0.0244(5) Uani 1 1 d . . .
H26A H 0.7785 -0.1707 -0.8011 0.029 Uiso 1 1 calc R . .
H26B H 0.9165 -0.1554 -0.8082 0.029 Uiso 1 1 calc R . .
C36 C 0.20449(19) 0.80887(17) 0.09833(12) 0.0216(4) Uani 1 1 d . . .
H36A H 0.1392 0.7615 0.1214 0.026 Uiso 1 1 calc R . .
H36B H 0.2782 0.7706 0.1154 0.026 Uiso 1 1 calc R . .
C7 C 0.42466(18) 0.29302(16) -0.35599(11) 0.0170(4) Uani 1 1 d . . .
C33 C 0.35776(18) 0.61972(17) -0.01767(12) 0.0189(4) Uani 1 1 d . . .
H33A H 0.4169 0.6740 -0.0121 0.023 Uiso 1 1 calc R . .
H33B H 0.3344 0.5829 0.0385 0.023 Uiso 1 1 calc R . .
C11 C 0.2982(2) 0.47238(18) -0.37660(13) 0.0253(5) Uani 1 1 d . . .
H11 H 0.2440 0.5364 -0.3540 0.030 Uiso 1 1 calc R . .
C30 C 0.9313(2) -0.39729(18) -1.09381(13) 0.0270(5) Uani 1 1 d . . .
H30A H 1.0015 -0.4363 -1.0724 0.032 Uiso 1 1 calc R . .
H30B H 0.8637 -0.4431 -1.0735 0.032 Uiso 1 1 calc R . .
C21 C 0.5829(2) 0.13547(18) -0.55220(12) 0.0235(5) Uani 1 1 d . . .
H21A H 0.5266 0.1586 -0.5913 0.028 Uiso 1 1 calc R . .
H21B H 0.5957 0.0491 -0.5507 0.028 Uiso 1 1 calc R . .
C20 C 0.62357(18) 0.43088(17) -0.26791(12) 0.0186(4) Uani 1 1 d . . .
H20 H 0.6505 0.3591 -0.2960 0.022 Uiso 1 1 calc R . .
C39 C 0.1369(2) 1.0604(2) 0.27187(14) 0.0304(5) Uani 1 1 d . . .
H39A H 0.1953 1.1112 0.2421 0.036 Uiso 1 1 calc R . .
H39B H 0.0576 1.0926 0.2608 0.036 Uiso 1 1 calc R . .
C29 C 0.9018(2) -0.27214(19) -1.05652(13) 0.0278(5) Uani 1 1 d . . .
H29A H 0.8259 -0.2376 -1.0723 0.033 Uiso 1 1 calc R . .
H29B H 0.9642 -0.2237 -1.0835 0.033 Uiso 1 1 calc R . .
C28 C 0.8914(2) -0.26460(18) -0.95860(13) 0.0243(5) Uani 1 1 d . . .
H28A H 0.8296 -0.3133 -0.9310 0.029 Uiso 1 1 calc R . .
H28B H 0.9677 -0.2968 -0.9423 0.029 Uiso 1 1 calc R . .
C13 C 0.39669(18) 0.40913(16) -0.07404(11) 0.0159(4) Uani 1 1 d . . .
H13 H 0.3458 0.3742 -0.0296 0.019 Uiso 1 1 calc R . .
C18 C 0.6323(2) 0.64403(18) -0.25664(13) 0.0244(5) Uani 1 1 d . . .
H18 H 0.6652 0.7128 -0.2791 0.029 Uiso 1 1 calc R . .
C34 C 0.24654(19) 0.69085(17) -0.04389(12) 0.0211(4) Uani 1 1 d . . .
H34A H 0.1771 0.6462 -0.0281 0.025 Uiso 1 1 calc R . .
H34B H 0.2599 0.7024 -0.1061 0.025 Uiso 1 1 calc R . .
C38 C 0.1666(2) 0.93566(19) 0.23433(13) 0.0283(5) Uani 1 1 d . . .
H38A H 0.2425 0.9006 0.2497 0.034 Uiso 1 1 calc R . .
H38B H 0.1041 0.8867 0.2603 0.034 Uiso 1 1 calc R . .
C17 C 0.54468(19) 0.65138(17) -0.18368(12) 0.0214(4) Uani 1 1 d . . .
H17 H 0.5181 0.7236 -0.1561 0.026 Uiso 1 1 calc R . .
C6 C 0.48857(18) 0.18974(16) -0.32023(12) 0.0164(4) Uani 1 1 d . . .
C3 C 0.47234(17) 0.22155(16) -0.15764(11) 0.0150(4) Uani 1 1 d . . .
C12 C 0.34309(19) 0.38840(17) -0.32100(12) 0.0204(4) Uani 1 1 d . . .
H12 H 0.3194 0.3953 -0.2615 0.024 Uiso 1 1 calc R . .
C10 C 0.3327(2) 0.46280(19) -0.46636(13) 0.0281(5) Uani 1 1 d . . .
H10 H 0.3027 0.5218 -0.5020 0.034 Uiso 1 1 calc R . .
C2 C 0.49022(17) 0.15610(16) -0.23087(11) 0.0150(4) Uani 1 1 d . . .
C31 C 0.9568(2) -0.3980(2) -1.19222(14) 0.0350(6) Uani 1 1 d . . .
H31A H 0.8877 -0.3564 -1.2135 0.042 Uiso 1 1 calc R . .
H31B H 1.0261 -0.3545 -1.2124 0.042 Uiso 1 1 calc R . .
C24 C 0.7780(2) 0.02525(18) -0.70412(12) 0.0237(5) Uani 1 1 d . . .
H24A H 0.8462 -0.0061 -0.6771 0.028 Uiso 1 1 calc R . .
H24B H 0.7098 -0.0182 -0.6806 0.028 Uiso 1 1 calc R . .
C9 C 0.4098(2) 0.36830(18) -0.50286(13) 0.0249(5) Uani 1 1 d . . .
H9 H 0.4316 0.3614 -0.5625 0.030 Uiso 1 1 calc R . .
C23 C 0.7459(2) 0.15710(19) -0.68290(13) 0.0292(5) Uani 1 1 d . . .
H23A H 0.6828 0.1892 -0.7146 0.035 Uiso 1 1 calc R . .
H23B H 0.8165 0.1986 -0.7033 0.035 Uiso 1 1 calc R . .
C22 C 0.7028(2) 0.18397(19) -0.58696(13) 0.0271(5) Uani 1 1 d . . .
H22A H 0.7637 0.1490 -0.5543 0.033 Uiso 1 1 calc R . .
H22B H 0.6938 0.2696 -0.5789 0.033 Uiso 1 1 calc R . .
C40 C 0.1373(3) 1.0650(3) 0.36721(17) 0.0552(8) Uani 1 1 d . . .
H40A H 0.0880 1.0050 0.3954 0.066 Uiso 1 1 calc R . .
H40B H 0.2195 1.0423 0.3767 0.066 Uiso 1 1 calc R . .
C41 C 0.0931(2) 1.1813(2) 0.41122(15) 0.0396(6) Uani 1 1 d . . .
H41A H 0.0088 1.2016 0.4059 0.047 Uiso 1 1 calc R . .
H41B H 0.1386 1.2428 0.3813 0.047 Uiso 1 1 calc R . .
C32 C 0.9818(3) -0.5217(2) -1.23002(15) 0.0399(6) Uani 1 1 d . . .
H32A H 0.9990 -0.5157 -1.2919 0.060 Uiso 1 1 calc R . .
H32B H 0.9121 -0.5642 -1.2128 0.060 Uiso 1 1 calc R . .
H32C H 1.0501 -0.5637 -1.2094 0.060 Uiso 1 1 calc R . .
C42 C 0.1034(3) 1.1823(3) 0.50526(19) 0.0735(11) Uani 1 1 d . A .
H42A H 0.0632 1.1162 0.5335 0.088 Uiso 1 1 calc R . .
H42B H 0.1885 1.1663 0.5093 0.088 Uiso 1 1 calc R . .
C43 C 0.0544(3) 1.2912(3) 0.5555(2) 0.0716(10) Uani 1 1 d U . .
H43A H 0.0746 1.2820 0.6130 0.086 Uiso 0.751(7) 1 calc PR A 1
H43B H 0.0920 1.3590 0.5278 0.086 Uiso 0.751(7) 1 calc PR A 1
H43C H -0.0020 1.2653 0.6045 0.086 Uiso 0.249(7) 1 calc PR A 2
H43D H 0.1217 1.3164 0.5788 0.086 Uiso 0.249(7) 1 calc PR A 2
C44 C -0.0785(4) 1.3149(4) 0.5623(3) 0.0652(16) Uani 0.751(7) 1 d PU A 1
H44A H -0.0978 1.3423 0.5074 0.098 Uiso 0.751(7) 1 calc PR A 1
H44B H -0.1090 1.3748 0.6049 0.098 Uiso 0.751(7) 1 calc PR A 1
H44C H -0.1150 1.2428 0.5790 0.098 Uiso 0.751(7) 1 calc PR A 1
C45 C -0.0043(16) 1.3958(15) 0.5235(8) 0.079(4) Uani 0.249(7) 1 d PU A 2
H45A H -0.0467 1.3753 0.4790 0.118 Uiso 0.249(7) 1 calc PR A 2
H45B H 0.0547 1.4486 0.5001 0.118 Uiso 0.249(7) 1 calc PR A 2
H45C H -0.0609 1.4345 0.5696 0.118 Uiso 0.249(7) 1 calc PR A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.222(2) . ?
O2 C1 1.212(2) . ?
N1 H1 0.8600 . ?
N1 C1 1.389(2) . ?
N1 C4 1.375(2) . ?
N2 C5 1.363(2) . ?
N2 C8 1.385(3) . ?
N2 C21 1.462(2) . ?
C16 N3 1.387(2) . ?
C16 C15 1.409(3) . ?
C16 C17 1.394(3) . ?
N3 C33 1.461(2) . ?
N3 C13 1.363(2) . ?
C15 C14 1.445(3) . ?
C15 C20 1.402(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.526(3) . ?
C35 C34 1.531(3) . ?
C1 C2 1.506(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C26 1.526(3) . ?
C27 C28 1.519(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.524(3) . ?
C37 C38 1.522(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C19 C18 1.402(3) . ?
C14 C13 1.381(3) . ?
C14 C3 1.449(2) . ?
C4 C3 1.497(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.526(3) . ?
C25 C24 1.525(3) . ?
C8 C7 1.415(3) . ?
C8 C9 1.396(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C7 C6 1.452(3) . ?
C7 C12 1.397(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.525(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C11 C10 1.402(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C29 1.526(3) . ?
C30 C31 1.524(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.521(3) . ?
C20 H20 0.9300 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C38 1.524(3) . ?
C39 C40 1.503(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C28 1.528(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.376(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C17 H17 0.9300 . ?
C6 C2 1.447(2) . ?
C3 C2 1.361(3) . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.372(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.512(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.525(3) . ?
C9 H9 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.532(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.497(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.504(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.483(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C43 H43D 0.9700 . ?
C43 C44 1.478(5) . ?
C43 C45 1.411(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 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
C1 N1 H1 124.6 . . ?
C4 N1 H1 124.6 . . ?
C4 N1 C1 110.84(15) . . ?
C5 N2 C8 108.66(16) . . ?
C5 N2 C21 125.46(17) . . ?
C8 N2 C21 125.83(16) . . ?
N3 C16 C15 107.92(16) . . ?
N3 C16 C17 129.25(17) . . ?
C17 C16 C15 122.82(18) . . ?
C16 N3 C33 124.35(15) . . ?
C13 N3 C16 108.67(15) . . ?
C13 N3 C33 126.98(16) . . ?
C16 C15 C14 106.82(16) . . ?
C20 C15 C16 118.56(17) . . ?
C20 C15 C14 134.48(17) . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C36 C35 C34 115.40(16) . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
O2 C1 N1 124.77(17) . . ?
O2 C1 C2 128.79(17) . . ?
N1 C1 C2 106.43(15) . . ?
H27A C27 H27B 107.5 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C28 C27 C26 115.52(17) . . ?
N2 C5 H5 124.6 . . ?
N2 C5 C6 110.73(17) . . ?
C6 C5 H5 124.6 . . ?
H37A C37 H37B 107.6 . . ?
C36 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C38 C37 C36 114.21(17) . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.30(19) . . ?
C18 C19 H19 119.3 . . ?
C15 C14 C3 128.44(17) . . ?
C13 C14 C15 106.01(16) . . ?
C13 C14 C3 125.38(17) . . ?
O1 C4 N1 125.19(16) . . ?
O1 C4 C3 127.59(17) . . ?
N1 C4 C3 107.20(15) . . ?
H25A C25 H25B 107.5 . . ?
C26 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C24 C25 C26 115.10(17) . . ?
N2 C8 C7 108.23(16) . . ?
N2 C8 C9 129.41(18) . . ?
C9 C8 C7 122.36(19) . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C25 C26 C27 112.02(16) . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C35 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 C35 111.90(16) . . ?
C37 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C8 C7 C6 106.37(16) . . ?
C12 C7 C8 118.85(17) . . ?
C12 C7 C6 134.71(17) . . ?
N3 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
N3 C33 C34 113.37(15) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C10 121.27(19) . . ?
C10 C11 H11 119.4 . . ?
H30A C30 H30B 107.7 . . ?
C29 C30 H30A 108.9 . . ?
C29 C30 H30B 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C31 C30 C29 113.29(18) . . ?
N2 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
N2 C21 C22 113.10(16) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C15 C20 H20 120.6 . . ?
C19 C20 C15 118.72(18) . . ?
C19 C20 H20 120.6 . . ?
H39A C39 H39B 107.6 . . ?
C38 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C40 C39 H39B 108.7 . . ?
C40 C39 C38 114.10(19) . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C30 C29 C28 115.64(17) . . ?
H29A C29 H29B 107.4 . . ?
C28 C29 H29A 108.4 . . ?
C28 C29 H29B 108.4 . . ?
C27 C28 C29 112.67(17) . . ?
C27 C28 H28A 109.1 . . ?
C27 C28 H28B 109.1 . . ?
C29 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
N3 C13 C14 110.55(16) . . ?
N3 C13 H13 124.7 . . ?
C14 C13 H13 124.7 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.24(18) . . ?
C17 C18 H18 119.4 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 C35 111.37(16) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C37 C38 C39 113.67(17) . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.27(18) . . ?
C18 C17 H17 121.4 . . ?
C5 C6 C7 105.98(16) . . ?
C5 C6 C2 124.60(17) . . ?
C2 C6 C7 129.40(17) . . ?
C14 C3 C4 120.00(15) . . ?
C2 C3 C14 131.92(16) . . ?
C2 C3 C4 107.81(16) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 C7 118.67(18) . . ?
C11 C12 H12 120.7 . . ?
C11 C10 H10 119.3 . . ?
C9 C10 C11 121.50(18) . . ?
C9 C10 H10 119.3 . . ?
C6 C2 C1 120.31(16) . . ?
C3 C2 C1 107.63(15) . . ?
C3 C2 C6 131.99(17) . . ?
C30 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C32 C31 C30 113.81(19) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C25 C24 C23 111.63(16) . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.26(19) . . ?
C10 C9 H9 121.4 . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C24 C23 C22 115.05(17) . . ?
H23A C23 H23B 107.5 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C21 C22 C23 112.16(17) . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C39 C40 H40A 108.0 . . ?
C39 C40 H40B 108.0 . . ?
H40A C40 H40B 107.2 . . ?
C41 C40 C39 117.4(2) . . ?
C41 C40 H40A 108.0 . . ?
C41 C40 H40B 108.0 . . ?
C40 C41 H41A 108.6 . . ?
C40 C41 H41B 108.6 . . ?
C40 C41 C42 114.8(2) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.6 . . ?
C42 C41 H41B 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C41 C42 H42A 107.7 . . ?
C41 C42 H42B 107.7 . . ?
H42A C42 H42B 107.1 . . ?
C43 C42 C41 118.5(3) . . ?
C43 C42 H42A 107.7 . . ?
C43 C42 H42B 107.7 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C42 C43 H43C 105.9 . . ?
C42 C43 H43D 105.9 . . ?
H43A C43 H43B 107.9 . . ?
H43A C43 H43C 57.7 . . ?
H43A C43 H43D 49.3 . . ?
H43B C43 H43C 144.9 . . ?
H43B C43 H43D 62.7 . . ?
H43C C43 H43D 106.2 . . ?
C44 C43 C42 111.9(3) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C44 C43 H43C 57.1 . . ?
C44 C43 H43D 141.6 . . ?
C45 C43 C42 125.8(6) . . ?
C45 C43 H43A 124.8 . . ?
C45 C43 H43B 53.0 . . ?
C45 C43 H43C 105.9 . . ?
C45 C43 H43D 105.9 . . ?
C45 C43 C44 56.3(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
O1 C4 C3 C14 5.5(3) . . . . ?
O1 C4 C3 C2 -179.9(2) . . . . ?
O2 C1 C2 C6 5.0(3) . . . . ?
O2 C1 C2 C3 -177.5(2) . . . . ?
N1 C1 C2 C6 -174.60(17) . . . . ?
N1 C1 C2 C3 2.9(2) . . . . ?
N1 C4 C3 C14 -173.04(17) . . . . ?
N1 C4 C3 C2 1.6(2) . . . . ?
N2 C5 C6 C7 1.2(2) . . . . ?
N2 C5 C6 C2 179.68(18) . . . . ?
N2 C8 C7 C6 1.4(2) . . . . ?
N2 C8 C7 C12 -175.92(18) . . . . ?
N2 C8 C9 C10 177.8(2) . . . . ?
N2 C21 C22 C23 -169.60(17) . . . . ?
C16 N3 C33 C34 84.6(2) . . . . ?
C16 N3 C13 C14 -1.2(2) . . . . ?
C16 C15 C14 C13 -1.6(2) . . . . ?
C16 C15 C14 C3 -177.06(17) . . . . ?
C16 C15 C20 C19 -2.0(3) . . . . ?
N3 C16 C15 C14 1.0(2) . . . . ?
N3 C16 C15 C20 -175.31(16) . . . . ?
N3 C16 C17 C18 176.34(19) . . . . ?
N3 C33 C34 C35 -158.25(16) . . . . ?
C15 C16 N3 C33 179.09(16) . . . . ?
C15 C16 N3 C13 0.1(2) . . . . ?
C15 C16 C17 C18 -2.4(3) . . . . ?
C15 C14 C13 N3 1.8(2) . . . . ?
C15 C14 C3 C4 136.85(19) . . . . ?
C15 C14 C3 C2 -36.3(3) . . . . ?
C1 N1 C4 O1 -178.25(19) . . . . ?
C1 N1 C4 C3 0.3(2) . . . . ?
C5 N2 C8 C7 -0.8(2) . . . . ?
C5 N2 C8 C9 179.8(2) . . . . ?
C5 N2 C21 C22 -90.3(2) . . . . ?
C5 C6 C2 C1 -27.6(3) . . . . ?
C5 C6 C2 C3 155.6(2) . . . . ?
C19 C18 C17 C16 -0.4(3) . . . . ?
C14 C15 C20 C19 -177.02(19) . . . . ?
C14 C3 C2 C1 171.05(19) . . . . ?
C14 C3 C2 C6 -11.8(4) . . . . ?
C4 N1 C1 O2 178.47(19) . . . . ?
C4 N1 C1 C2 -1.9(2) . . . . ?
C4 C3 C2 C1 -2.7(2) . . . . ?
C4 C3 C2 C6 174.4(2) . . . . ?
C25 C24 C23 C22 175.40(19) . . . . ?
C8 N2 C5 C6 -0.3(2) . . . . ?
C8 N2 C21 C22 86.9(2) . . . . ?
C8 C7 C6 C5 -1.6(2) . . . . ?
C8 C7 C6 C2 180.00(19) . . . . ?
C8 C7 C12 C11 -2.8(3) . . . . ?
C26 C27 C28 C29 177.44(18) . . . . ?
C26 C25 C24 C23 -179.51(18) . . . . ?
C36 C35 C34 C33 -55.4(2) . . . . ?
C36 C37 C38 C39 -179.13(18) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C7 C6 C2 C1 150.54(19) . . . . ?
C7 C6 C2 C3 -26.3(4) . . . . ?
C33 N3 C13 C14 179.84(17) . . . . ?
C11 C10 C9 C8 -1.1(3) . . . . ?
C30 C29 C28 C27 -178.95(18) . . . . ?
C21 N2 C5 C6 177.29(18) . . . . ?
C21 N2 C8 C7 -178.33(18) . . . . ?
C21 N2 C8 C9 2.2(3) . . . . ?
C20 C15 C14 C13 173.8(2) . . . . ?
C20 C15 C14 C3 -1.7(3) . . . . ?
C20 C19 C18 C17 1.9(3) . . . . ?
C39 C40 C41 C42 -176.2(3) . . . . ?
C29 C30 C31 C32 -178.0(2) . . . . ?
C28 C27 C26 C25 -179.62(18) . . . . ?
C13 N3 C33 C34 -96.6(2) . . . . ?
C13 C14 C3 C4 -37.7(3) . . . . ?
C13 C14 C3 C2 149.1(2) . . . . ?
C18 C19 C20 C15 -0.6(3) . . . . ?
C34 C35 C36 C37 -179.32(17) . . . . ?
C38 C37 C36 C35 -177.17(18) . . . . ?
C38 C39 C40 C41 -172.1(2) . . . . ?
C17 C16 N3 C33 0.2(3) . . . . ?
C17 C16 N3 C13 -178.75(19) . . . . ?
C17 C16 C15 C14 179.91(17) . . . . ?
C17 C16 C15 C20 3.6(3) . . . . ?
C6 C7 C12 C11 -179.2(2) . . . . ?
C3 C14 C13 N3 177.37(16) . . . . ?
C12 C7 C6 C5 175.2(2) . . . . ?
C12 C7 C6 C2 -3.2(4) . . . . ?
C12 C11 C10 C9 1.8(3) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C31 C30 C29 C28 -172.4(2) . . . . ?
C24 C25 C26 C27 173.68(18) . . . . ?
C24 C23 C22 C21 -65.6(3) . . . . ?
C9 C8 C7 C6 -179.08(19) . . . . ?
C9 C8 C7 C12 3.6(3) . . . . ?
C40 C39 C38 C37 -175.0(2) . . . . ?
C40 C41 C42 C43 -176.0(3) . . . . ?
C41 C42 C43 C44 64.6(5) . . . . ?
C41 C42 C43 C45 1.2(12) . . . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Acetate and Petroleum Ether'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1404958'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H79 N3 O2'
_chemical_formula_weight         826.22

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.246(2)
_cell_length_b                   12.502(3)
_cell_length_c                   18.736(4)
_cell_angle_alpha                83.75(3)
_cell_angle_beta                 74.78(3)
_cell_angle_gamma                85.12(3)
_cell_volume                     2522.3(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3671
_cell_measurement_theta_min      1.8799
_cell_measurement_theta_max      25.9782

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9872
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18994
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         25.02
_reflns_number_total             8866
_reflns_number_gt                4205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       crystalclear
_computing_cell_refinement       crystalclear
_computing_data_reduction        crystalclear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8866
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0818
_refine_ls_wR_factor_ref         0.2225
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3562(2) 0.8696(2) 0.05335(14) 0.0291(7) Uani 1 1 d . . .
O2 O 0.6178(2) 1.0476(2) 0.13958(15) 0.0294(7) Uani 1 1 d . . .
N1 N 0.4631(3) 0.9775(2) 0.10359(17) 0.0225(7) Uani 1 1 d . . .
N2 N 0.5623(3) 0.6155(2) -0.06697(18) 0.0286(8) Uani 1 1 d . . .
N3 N 0.9706(3) 0.8927(2) 0.08706(17) 0.0221(7) Uani 1 1 d . . .
C1 C 0.4525(3) 0.8915(3) 0.0651(2) 0.0238(9) Uani 1 1 d . . .
C2 C 0.5787(3) 0.8347(3) 0.0427(2) 0.0206(8) Uani 1 1 d . . .
C3 C 0.6568(3) 0.8899(3) 0.0670(2) 0.0207(8) Uani 1 1 d . . .
C4 C 0.5831(3) 0.9809(3) 0.1082(2) 0.0232(9) Uani 1 1 d . . .
C5 C 0.3584(3) 1.0441(3) 0.1432(2) 0.0243(9) Uani 1 1 d . . .
H5A H 0.2969 1.0570 0.1134 0.029 Uiso 1 1 calc R . .
H5B H 0.3874 1.1148 0.1481 0.029 Uiso 1 1 calc R . .
C6 C 0.2965(3) 0.9935(3) 0.2196(2) 0.0266(9) Uani 1 1 d . . .
H6A H 0.3584 0.9803 0.2491 0.032 Uiso 1 1 calc R . .
H6B H 0.2678 0.9227 0.2145 0.032 Uiso 1 1 calc R . .
C7 C 0.1873(3) 1.0616(3) 0.2618(2) 0.0267(9) Uani 1 1 d . . .
H7A H 0.2187 1.1224 0.2799 0.032 Uiso 1 1 calc R . .
H7B H 0.1375 1.0924 0.2273 0.032 Uiso 1 1 calc R . .
C8 C 0.1057(3) 0.9994(3) 0.3268(2) 0.0282(9) Uani 1 1 d . . .
H8A H 0.1570 0.9664 0.3599 0.034 Uiso 1 1 calc R . .
H8B H 0.0731 0.9400 0.3080 0.034 Uiso 1 1 calc R . .
C9 C -0.0030(3) 1.0639(3) 0.3728(2) 0.0283(9) Uani 1 1 d . . .
H9A H -0.0474 1.1067 0.3391 0.034 Uiso 1 1 calc R . .
H9B H 0.0287 1.1150 0.3993 0.034 Uiso 1 1 calc R . .
C10 C -0.0935(3) 0.9933(3) 0.4294(2) 0.0301(10) Uani 1 1 d . . .
H10A H -0.1259 0.9436 0.4023 0.036 Uiso 1 1 calc R . .
H10B H -0.0474 0.9486 0.4614 0.036 Uiso 1 1 calc R . .
C11 C -0.2018(3) 1.0516(3) 0.4789(2) 0.0298(10) Uani 1 1 d . . .
H11A H -0.2464 1.0991 0.4475 0.036 Uiso 1 1 calc R . .
H11B H -0.1705 1.0979 0.5088 0.036 Uiso 1 1 calc R . .
C12 C -0.2917(3) 0.9758(3) 0.5311(2) 0.0310(10) Uani 1 1 d . . .
H12A H -0.2479 0.9319 0.5646 0.037 Uiso 1 1 calc R . .
H12B H -0.3176 0.9259 0.5011 0.037 Uiso 1 1 calc R . .
C13 C -0.4071(3) 1.0316(3) 0.5783(2) 0.0313(10) Uani 1 1 d . . .
H13A H -0.4493 1.0780 0.5450 0.038 Uiso 1 1 calc R . .
H13B H -0.3818 1.0789 0.6101 0.038 Uiso 1 1 calc R . .
C14 C -0.4984(4) 0.9537(3) 0.6275(2) 0.0358(10) Uani 1 1 d . . .
H14A H -0.5174 0.9022 0.5961 0.043 Uiso 1 1 calc R . .
H14B H -0.4582 0.9119 0.6637 0.043 Uiso 1 1 calc R . .
C15 C -0.6186(4) 1.0068(4) 0.6699(2) 0.0418(11) Uani 1 1 d . . .
H15A H -0.6561 1.0534 0.6344 0.050 Uiso 1 1 calc R . .
H15B H -0.6008 1.0535 0.7048 0.050 Uiso 1 1 calc R . .
C16 C -0.7108(4) 0.9263(4) 0.7132(3) 0.0469(12) Uani 1 1 d . . .
H16A H -0.7269 0.8782 0.6793 0.070 Uiso 1 1 calc R . .
H16B H -0.7880 0.9649 0.7372 0.070 Uiso 1 1 calc R . .
H16C H -0.6769 0.8837 0.7512 0.070 Uiso 1 1 calc R . .
C17 C 0.5933(3) 0.7367(3) 0.0061(2) 0.0217(9) Uani 1 1 d . . .
C18 C 0.6783(3) 0.6445(3) 0.0101(2) 0.0233(9) Uani 1 1 d . . .
C19 C 0.7665(3) 0.6148(3) 0.0512(2) 0.0281(9) Uani 1 1 d . . .
H19 H 0.7797 0.6614 0.0848 0.034 Uiso 1 1 calc R . .
C20 C 0.8332(4) 0.5172(3) 0.0419(2) 0.0333(10) Uani 1 1 d . . .
H20 H 0.8925 0.4964 0.0694 0.040 Uiso 1 1 calc R . .
C21 C 0.8142(4) 0.4481(3) -0.0080(2) 0.0389(11) Uani 1 1 d . . .
H21 H 0.8634 0.3825 -0.0148 0.047 Uiso 1 1 calc R . .
C22 C 0.7262(4) 0.4728(3) -0.0472(2) 0.0362(11) Uani 1 1 d . . .
H22 H 0.7117 0.4248 -0.0796 0.043 Uiso 1 1 calc R . .
C23 C 0.6595(3) 0.5714(3) -0.0374(2) 0.0255(9) Uani 1 1 d . . .
C24 C 0.5243(3) 0.7131(3) -0.0405(2) 0.0262(9) Uani 1 1 d . . .
H24 H 0.4591 0.7588 -0.0525 0.031 Uiso 1 1 calc R . .
C25 C 0.5105(4) 0.5668(3) -0.1195(2) 0.0356(10) Uani 1 1 d . . .
H25A H 0.4195 0.5781 -0.1049 0.043 Uiso 1 1 calc R . .
H25B H 0.5313 0.4882 -0.1165 0.043 Uiso 1 1 calc R . .
C26 C 0.5589(4) 0.6143(3) -0.1992(2) 0.0380(11) Uani 1 1 d . . .
H26A H 0.5353 0.6924 -0.2018 0.046 Uiso 1 1 calc R . .
H26B H 0.5175 0.5811 -0.2311 0.046 Uiso 1 1 calc R . .
C27 C 0.6983(4) 0.5992(4) -0.2310(2) 0.0410(11) Uani 1 1 d . . .
H27A H 0.7401 0.6421 -0.2045 0.049 Uiso 1 1 calc R . .
H27B H 0.7244 0.5224 -0.2219 0.049 Uiso 1 1 calc R . .
C28 C 0.7399(4) 0.6327(4) -0.3138(2) 0.0417(11) Uani 1 1 d . . .
H28A H 0.7111 0.7088 -0.3229 0.050 Uiso 1 1 calc R . .
H28B H 0.6996 0.5884 -0.3402 0.050 Uiso 1 1 calc R . .
C29 C 0.8790(4) 0.6217(3) -0.3466(2) 0.0417(11) Uani 1 1 d . . .
H29A H 0.9088 0.5466 -0.3350 0.050 Uiso 1 1 calc R . .
H29B H 0.9192 0.6695 -0.3224 0.050 Uiso 1 1 calc R . .
C30 C 0.9180(4) 0.6495(3) -0.4303(2) 0.0390(11) Uani 1 1 d . . .
H30A H 0.8779 0.6013 -0.4543 0.047 Uiso 1 1 calc R . .
H30B H 0.8873 0.7243 -0.4417 0.047 Uiso 1 1 calc R . .
C31 C 1.0563(4) 0.6397(3) -0.4639(2) 0.0414(11) Uani 1 1 d . . .
H31A H 1.0867 0.5647 -0.4527 0.050 Uiso 1 1 calc R . .
H31B H 1.0963 0.6874 -0.4395 0.050 Uiso 1 1 calc R . .
C32 C 1.0965(4) 0.6680(3) -0.5473(2) 0.0415(11) Uani 1 1 d . . .
H32A H 1.0677 0.7434 -0.5588 0.050 Uiso 1 1 calc R . .
H32B H 1.0561 0.6209 -0.5720 0.050 Uiso 1 1 calc R . .
C33 C 1.2362(4) 0.6558(3) -0.5796(2) 0.0462(13) Uani 1 1 d . . .
H33A H 1.2763 0.7011 -0.5536 0.055 Uiso 1 1 calc R . .
H33B H 1.2643 0.5798 -0.5691 0.055 Uiso 1 1 calc R . .
C34 C 1.2801(4) 0.6863(3) -0.6628(2) 0.0426(12) Uani 1 1 d . . .
H34A H 1.2374 0.6435 -0.6889 0.051 Uiso 1 1 calc R . .
H34B H 1.2560 0.7633 -0.6733 0.051 Uiso 1 1 calc R . .
C35 C 1.4180(5) 0.6686(4) -0.6940(3) 0.0630(16) Uani 1 1 d . . .
H35A H 1.4416 0.5913 -0.6846 0.076 Uiso 1 1 calc R . .
H35B H 1.4606 0.7099 -0.6670 0.076 Uiso 1 1 calc R . .
C36 C 1.4630(5) 0.7014(4) -0.7765(3) 0.0634(16) Uani 1 1 d . . .
H36A H 1.4166 0.6653 -0.8036 0.095 Uiso 1 1 calc R . .
H36B H 1.5510 0.6803 -0.7935 0.095 Uiso 1 1 calc R . .
H36C H 1.4503 0.7797 -0.7857 0.095 Uiso 1 1 calc R . .
C37 C 0.7900(3) 0.8787(3) 0.0582(2) 0.0215(9) Uani 1 1 d . . .
C38 C 0.8893(3) 0.8465(3) -0.0035(2) 0.0203(8) Uani 1 1 d . . .
C39 C 0.8972(3) 0.8115(3) -0.0729(2) 0.0234(9) Uani 1 1 d . . .
H39 H 0.8242 0.8018 -0.0874 0.028 Uiso 1 1 calc R . .
C40 C 1.0116(3) 0.7910(3) -0.1204(2) 0.0279(9) Uani 1 1 d . . .
H40 H 1.0170 0.7668 -0.1675 0.034 Uiso 1 1 calc R . .
C41 C 1.1210(3) 0.8056(3) -0.0995(2) 0.0284(10) Uani 1 1 d . . .
H41 H 1.1988 0.7925 -0.1335 0.034 Uiso 1 1 calc R . .
C42 C 1.1168(3) 0.8383(3) -0.0314(2) 0.0242(9) Uani 1 1 d . . .
H42 H 1.1901 0.8473 -0.0172 0.029 Uiso 1 1 calc R . .
C43 C 1.0011(3) 0.8577(3) 0.0160(2) 0.0204(8) Uani 1 1 d . . .
C44 C 0.8463(3) 0.9059(3) 0.1105(2) 0.0230(9) Uani 1 1 d . . .
H44 H 0.8031 0.9306 0.1571 0.028 Uiso 1 1 calc R . .
C45 C 1.0578(3) 0.8942(3) 0.1320(2) 0.0250(9) Uani 1 1 d . . .
H45A H 1.0188 0.9341 0.1759 0.030 Uiso 1 1 calc R . .
H45B H 1.1307 0.9329 0.1027 0.030 Uiso 1 1 calc R . .
C46 C 1.1002(3) 0.7801(3) 0.1581(2) 0.0296(10) Uani 1 1 d . . .
H46A H 1.1477 0.7438 0.1141 0.036 Uiso 1 1 calc R . .
H46B H 1.1569 0.7859 0.1898 0.036 Uiso 1 1 calc R . .
C47 C 0.9966(4) 0.7093(3) 0.2014(2) 0.0356(10) Uani 1 1 d . . .
H47A H 0.9353 0.7093 0.1719 0.043 Uiso 1 1 calc R . .
H47B H 1.0313 0.6343 0.2073 0.043 Uiso 1 1 calc R . .
C48 C 0.9314(4) 0.7442(3) 0.2770(3) 0.0405(11) Uani 1 1 d . . .
H48A H 0.9922 0.7401 0.3072 0.049 Uiso 1 1 calc R . .
H48B H 0.9016 0.8207 0.2711 0.049 Uiso 1 1 calc R . .
C49 C 0.8239(5) 0.6798(4) 0.3192(3) 0.0683(16) Uani 1 1 d . . .
H49A H 0.7613 0.6884 0.2901 0.082 Uiso 1 1 calc R . .
H49B H 0.8531 0.6028 0.3210 0.082 Uiso 1 1 calc R . .
C50 C 0.7609(4) 0.7046(4) 0.3964(3) 0.0467(12) Uani 1 1 d . . .
H50 H 0.7945 0.7553 0.4188 0.056 Uiso 1 1 calc R . .
C51 C 0.6512(6) 0.6545(6) 0.4378(3) 0.119(3) Uani 1 1 d . . .
H51 H 0.6206 0.6028 0.4147 0.143 Uiso 1 1 calc R . .
C52 C 0.5835(4) 0.6762(4) 0.5118(3) 0.0482(12) Uani 1 1 d . . .
H52 H 0.6164 0.7269 0.5346 0.058 Uiso 1 1 calc R . .
C53 C 0.4733(7) 0.6305(7) 0.5543(3) 0.132(3) Uani 1 1 d . . .
H53 H 0.4418 0.5803 0.5304 0.158 Uiso 1 1 calc R . .
C54 C 0.4039(5) 0.6481(4) 0.6260(3) 0.0587(14) Uani 1 1 d . . .
H54 H 0.4346 0.6983 0.6502 0.070 Uiso 1 1 calc R . .
C55 C 0.2930(6) 0.6005(6) 0.6677(3) 0.103(3) Uani 1 1 d . . .
H55 H 0.2614 0.5522 0.6424 0.123 Uiso 1 1 calc R . .
C56 C 0.2233(6) 0.6146(5) 0.7408(4) 0.099(2) Uani 1 1 d . . .
H56A H 0.2719 0.6509 0.7664 0.148 Uiso 1 1 calc R . .
H56B H 0.2021 0.5442 0.7675 0.148 Uiso 1 1 calc R . .
H56C H 0.1474 0.6587 0.7395 0.148 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
O1 C1 1.218(4) . ?
O2 C4 1.215(4) . ?
N1 C4 1.379(4) . ?
N1 C1 1.387(4) . ?
N1 C5 1.462(4) . ?
N2 C24 1.360(4) . ?
N2 C23 1.398(4) . ?
N2 C25 1.472(5) . ?
N3 C44 1.352(4) . ?
N3 C43 1.395(4) . ?
N3 C45 1.454(4) . ?
C1 C2 1.509(5) . ?
C2 C3 1.355(5) . ?
C2 C17 1.446(5) . ?
C3 C37 1.459(5) . ?
C3 C4 1.508(5) . ?
C5 C6 1.513(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.523(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.509(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.527(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.527(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.516(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.518(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C24 1.380(5) . ?
C17 C18 1.442(5) . ?
C18 C23 1.407(5) . ?
C18 C19 1.410(5) . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.521(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.519(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.523(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.517(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.512(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C44 1.382(5) . ?
C37 C38 1.447(5) . ?
C38 C39 1.395(5) . ?
C38 C43 1.419(5) . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.416(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.388(5) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.536(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.523(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.508(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.504(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.488(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.427(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.438(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.414(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.395(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.425(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.411(7) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 110.3(3) . . ?
C4 N1 C5 124.8(3) . . ?
C1 N1 C5 124.3(3) . . ?
C24 N2 C23 108.6(3) . . ?
C24 N2 C25 124.9(3) . . ?
C23 N2 C25 126.4(3) . . ?
C44 N3 C43 108.5(3) . . ?
C44 N3 C45 126.4(3) . . ?
C43 N3 C45 124.2(3) . . ?
O1 C1 N1 123.9(3) . . ?
O1 C1 C2 128.8(3) . . ?
N1 C1 C2 107.3(3) . . ?
C3 C2 C17 133.4(3) . . ?
C3 C2 C1 107.2(3) . . ?
C17 C2 C1 119.3(3) . . ?
C2 C3 C37 132.8(3) . . ?
C2 C3 C4 108.2(3) . . ?
C37 C3 C4 119.0(3) . . ?
O2 C4 N1 124.1(3) . . ?
O2 C4 C3 129.0(3) . . ?
N1 C4 C3 107.0(3) . . ?
N1 C5 C6 113.1(3) . . ?
N1 C5 H5A 109.0 . . ?
C6 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
C6 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 114.0(3) . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 113.3(3) . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 115.9(3) . . ?
C7 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C8 C9 C10 113.0(3) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 116.2(3) . . ?
C11 C10 H10A 108.2 . . ?
C9 C10 H10A 108.2 . . ?
C11 C10 H10B 108.2 . . ?
C9 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
C10 C11 C12 113.2(3) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 114.8(3) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 113.7(3) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 114.8(3) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 113.1(4) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C17 C18 105.8(3) . . ?
C24 C17 C2 125.3(3) . . ?
C18 C17 C2 128.9(3) . . ?
C23 C18 C19 118.3(3) . . ?
C23 C18 C17 107.4(3) . . ?
C19 C18 C17 134.2(3) . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 116.9(4) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C22 C23 N2 129.6(4) . . ?
C22 C23 C18 123.1(3) . . ?
N2 C23 C18 107.3(3) . . ?
N2 C24 C17 110.8(3) . . ?
N2 C24 H24 124.6 . . ?
C17 C24 H24 124.6 . . ?
N2 C25 C26 112.5(3) . . ?
N2 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 C27 115.4(3) . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 113.4(4) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C27 C28 C29 114.5(4) . . ?
C27 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 C30 113.6(4) . . ?
C28 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.7 . . ?
C31 C30 C29 114.3(4) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 114.9(4) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C33 113.6(4) . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 115.0(4) . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33B 108.5 . . ?
C32 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C35 C34 C33 114.0(4) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 114.3(4) . . ?
C34 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C37 C38 105.7(3) . . ?
C44 C37 C3 123.5(3) . . ?
C38 C37 C3 130.7(3) . . ?
C39 C38 C43 117.9(3) . . ?
C39 C38 C37 135.4(3) . . ?
C43 C38 C37 106.6(3) . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C41 120.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 117.4(3) . . ?
C41 C42 H42 121.3 . . ?
C43 C42 H42 121.3 . . ?
C42 C43 N3 129.1(3) . . ?
C42 C43 C38 123.1(3) . . ?
N3 C43 C38 107.7(3) . . ?
N3 C44 C37 111.4(3) . . ?
N3 C44 H44 124.3 . . ?
C37 C44 H44 124.3 . . ?
N3 C45 C46 112.0(3) . . ?
N3 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
N3 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 115.0(3) . . ?
C47 C46 H46A 108.5 . . ?
C45 C46 H46A 108.5 . . ?
C47 C46 H46B 108.5 . . ?
C45 C46 H46B 108.5 . . ?
H46A C46 H46B 107.5 . . ?
C48 C47 C46 114.2(4) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C47 115.4(4) . . ?
C49 C48 H48A 108.4 . . ?
C47 C48 H48A 108.4 . . ?
C49 C48 H48B 108.4 . . ?
C47 C48 H48B 108.4 . . ?
H48A C48 H48B 107.5 . . ?
C50 C49 C48 118.3(4) . . ?
C50 C49 H49A 107.7 . . ?
C48 C49 H49A 107.7 . . ?
C50 C49 H49B 107.7 . . ?
C48 C49 H49B 107.7 . . ?
H49A C49 H49B 107.1 . . ?
C51 C50 C49 121.9(5) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 125.2(5) . . ?
C50 C51 H51 117.4 . . ?
C52 C51 H51 117.4 . . ?
C53 C52 C51 127.2(5) . . ?
C53 C52 H52 116.4 . . ?
C51 C52 H52 116.4 . . ?
C54 C53 C52 129.8(6) . . ?
C54 C53 H53 115.1 . . ?
C52 C53 H53 115.1 . . ?
C53 C54 C55 128.6(5) . . ?
C53 C54 H54 115.7 . . ?
C55 C54 H54 115.7 . . ?
C56 C55 C54 129.6(6) . . ?
C56 C55 H55 115.2 . . ?
C54 C55 H55 115.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C4 N1 C1 O1 179.6(4) . . . . ?
C5 N1 C1 O1 8.2(6) . . . . ?
C4 N1 C1 C2 -0.2(4) . . . . ?
C5 N1 C1 C2 -171.5(3) . . . . ?
O1 C1 C2 C3 178.9(4) . . . . ?
N1 C1 C2 C3 -1.3(4) . . . . ?
O1 C1 C2 C17 -4.1(6) . . . . ?
N1 C1 C2 C17 175.6(3) . . . . ?
C17 C2 C3 C37 8.3(7) . . . . ?
C1 C2 C3 C37 -175.4(4) . . . . ?
C17 C2 C3 C4 -174.1(4) . . . . ?
C1 C2 C3 C4 2.2(4) . . . . ?
C1 N1 C4 O2 -179.3(4) . . . . ?
C5 N1 C4 O2 -8.0(6) . . . . ?
C1 N1 C4 C3 1.4(4) . . . . ?
C5 N1 C4 C3 172.7(3) . . . . ?
C2 C3 C4 O2 178.5(4) . . . . ?
C37 C3 C4 O2 -3.5(6) . . . . ?
C2 C3 C4 N1 -2.3(4) . . . . ?
C37 C3 C4 N1 175.6(3) . . . . ?
C4 N1 C5 C6 -88.5(4) . . . . ?
C1 N1 C5 C6 81.6(4) . . . . ?
N1 C5 C6 C7 179.9(3) . . . . ?
C5 C6 C7 C8 163.7(3) . . . . ?
C6 C7 C8 C9 178.1(3) . . . . ?
C7 C8 C9 C10 170.4(3) . . . . ?
C8 C9 C10 C11 178.2(3) . . . . ?
C9 C10 C11 C12 176.9(3) . . . . ?
C10 C11 C12 C13 -176.0(3) . . . . ?
C11 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C15 -174.9(3) . . . . ?
C13 C14 C15 C16 175.3(4) . . . . ?
C3 C2 C17 C24 -152.4(4) . . . . ?
C1 C2 C17 C24 31.6(5) . . . . ?
C3 C2 C17 C18 28.2(7) . . . . ?
C1 C2 C17 C18 -147.8(4) . . . . ?
C24 C17 C18 C23 2.5(4) . . . . ?
C2 C17 C18 C23 -178.1(4) . . . . ?
C24 C17 C18 C19 -175.1(4) . . . . ?
C2 C17 C18 C19 4.4(7) . . . . ?
C23 C18 C19 C20 1.8(5) . . . . ?
C17 C18 C19 C20 179.2(4) . . . . ?
C18 C19 C20 C21 0.2(6) . . . . ?
C19 C20 C21 C22 -2.3(6) . . . . ?
C20 C21 C22 C23 2.2(6) . . . . ?
C21 C22 C23 N2 -177.0(4) . . . . ?
C21 C22 C23 C18 0.0(6) . . . . ?
C24 N2 C23 C22 178.8(4) . . . . ?
C25 N2 C23 C22 -2.6(6) . . . . ?
C24 N2 C23 C18 1.4(4) . . . . ?
C25 N2 C23 C18 -179.9(3) . . . . ?
C19 C18 C23 C22 -2.0(6) . . . . ?
C17 C18 C23 C22 -180.0(4) . . . . ?
C19 C18 C23 N2 175.6(3) . . . . ?
C17 C18 C23 N2 -2.4(4) . . . . ?
C23 N2 C24 C17 0.2(4) . . . . ?
C25 N2 C24 C17 -178.5(3) . . . . ?
C18 C17 C24 N2 -1.6(4) . . . . ?
C2 C17 C24 N2 178.9(3) . . . . ?
C24 N2 C25 C26 78.5(5) . . . . ?
C23 N2 C25 C26 -99.9(4) . . . . ?
N2 C25 C26 C27 61.1(5) . . . . ?
C25 C26 C27 C28 171.4(3) . . . . ?
C26 C27 C28 C29 178.3(4) . . . . ?
C27 C28 C29 C30 176.6(3) . . . . ?
C28 C29 C30 C31 179.6(4) . . . . ?
C29 C30 C31 C32 -179.6(3) . . . . ?
C30 C31 C32 C33 -179.2(4) . . . . ?
C31 C32 C33 C34 -178.4(4) . . . . ?
C32 C33 C34 C35 -177.3(4) . . . . ?
C33 C34 C35 C36 -178.6(4) . . . . ?
C2 C3 C37 C44 -149.6(4) . . . . ?
C4 C3 C37 C44 33.0(5) . . . . ?
C2 C3 C37 C38 34.7(7) . . . . ?
C4 C3 C37 C38 -142.7(4) . . . . ?
C44 C37 C38 C39 -179.3(4) . . . . ?
C3 C37 C38 C39 -3.0(7) . . . . ?
C44 C37 C38 C43 -0.6(4) . . . . ?
C3 C37 C38 C43 175.6(4) . . . . ?
C43 C38 C39 C40 -1.2(5) . . . . ?
C37 C38 C39 C40 177.4(4) . . . . ?
C38 C39 C40 C41 -0.3(5) . . . . ?
C39 C40 C41 C42 1.3(6) . . . . ?
C40 C41 C42 C43 -0.8(5) . . . . ?
C41 C42 C43 N3 -179.0(3) . . . . ?
C41 C42 C43 C38 -0.8(5) . . . . ?
C44 N3 C43 C42 176.8(3) . . . . ?
C45 N3 C43 C42 -13.7(6) . . . . ?
C44 N3 C43 C38 -1.6(4) . . . . ?
C45 N3 C43 C38 167.9(3) . . . . ?
C39 C38 C43 C42 1.8(5) . . . . ?
C37 C38 C43 C42 -177.2(3) . . . . ?
C39 C38 C43 N3 -179.7(3) . . . . ?
C37 C38 C43 N3 1.4(4) . . . . ?
C43 N3 C44 C37 1.3(4) . . . . ?
C45 N3 C44 C37 -167.9(3) . . . . ?
C38 C37 C44 N3 -0.4(4) . . . . ?
C3 C37 C44 N3 -177.0(3) . . . . ?
C44 N3 C45 C46 98.6(4) . . . . ?
C43 N3 C45 C46 -69.0(5) . . . . ?
N3 C45 C46 C47 -56.3(4) . . . . ?
C45 C46 C47 C48 -69.0(5) . . . . ?
C46 C47 C48 C49 176.6(4) . . . . ?
C47 C48 C49 C50 175.7(4) . . . . ?
C48 C49 C50 C51 174.0(6) . . . . ?
C49 C50 C51 C52 -178.4(6) . . . . ?
C50 C51 C52 C53 178.5(7) . . . . ?
C51 C52 C53 C54 179.8(7) . . . . ?
C52 C53 C54 C55 -179.8(7) . . . . ?
C53 C54 C55 C56 177.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.064
