# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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.
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data_131118_s2_yl
_audit_creation_date             2013-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4709)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H36 N2 O4'
_chemical_formula_sum            'C40 H36 N2 O4'
_chemical_formula_weight         608.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.41851(17)
_cell_length_b                   40.3306(11)
_cell_length_c                   11.5514(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.732(2)
_cell_angle_gamma                90
_cell_volume                     3406.36(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8073
_cell_measurement_temperature    143.05(10)
_cell_measurement_theta_max      28.7560
_cell_measurement_theta_min      3.2020
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69426
_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_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26126
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_temperature      143.05(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   49.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143 -144.0000  -56.0000 400

#__ type_ start__ end____ width___ exp.time_
  2 omega   57.00   89.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143 -144.0000  -56.0000 320

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   77.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143 -126.0000  111.0000 410

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00    0.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000   30.0000 250

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   17.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  -99.0000 -150.0000 400

#__ type_ start__ end____ width___ exp.time_
  6 omega  -48.00  -10.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.5174  144.0000   -3.0000 380

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   74.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143 -178.0000  -90.0000 390

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   94.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143  178.0000 -150.0000 590

#__ type_ start__ end____ width___ exp.time_
  9 omega   -6.00   92.00   0.1000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       19.3143   38.0000  -30.0000 980
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0194281000
_diffrn_orient_matrix_UB_12      -0.0151997000
_diffrn_orient_matrix_UB_13      -0.0304796000
_diffrn_orient_matrix_UB_21      -0.0219184000
_diffrn_orient_matrix_UB_22      0.0087895000
_diffrn_orient_matrix_UB_23      -0.0537061000
_diffrn_orient_matrix_UB_31      0.0924647000
_diffrn_orient_matrix_UB_32      -0.0011104000
_diffrn_orient_matrix_UB_33      -0.0081218000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5792
_reflns_number_total             6964
_reflns_odcompleteness_completeness 99.80
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2012 (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0727P)²+1.3228P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16A) = Uanis(C16B)
Uanis(C17A) = Uanis(C17B)
Uanis(C18A) = Uanis(C18B)
3. Others
 Sof(H15C)=Sof(H15D)=Sof(C16B)=Sof(H16C)=Sof(H16D)=Sof(C17B)=Sof(H17C)=
 Sof(H17D)=Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=Sof(C18A)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15(H15C,H15D), C16A(H16A,H16B), C16B(H16C,H16D), C17A(H17A,
 H17B), C17B(H17C,H17D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4A), C5(H5), C7(H7), C8(H8), C19(H19), C26(H26),
 C28(H28), C31(H31), C32(H32), C33(H33), C34(H34)
4.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C18A(H18A,H18B,H18C), C18B(H18D,
 H18E,H18F)
4.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), 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
O1 O 0.1149(2) 0.32334(3) 0.09222(12) 0.0380(3) Uani 1 1 d . . . . .
O2 O 0.04688(19) 0.30725(3) 0.46997(12) 0.0361(3) Uani 1 1 d . . . . .
O3 O 0.1706(2) 0.38767(3) 0.11804(11) 0.0367(3) Uani 1 1 d . . . . .
H3 H 0.1503 0.3672 0.1105 0.055 Uiso 1 1 calc GR . . . .
O4 O 0.0390(2) 0.37102(3) 0.51273(12) 0.0399(4) Uani 1 1 d . . . . .
H4 H 0.0350 0.3508 0.4943 0.060 Uiso 1 1 calc GR . . . .
N1 N 0.02742(19) 0.19788(4) 0.20757(13) 0.0263(3) Uani 1 1 d . . . . .
N2 N 0.1629(2) 0.47803(4) 0.38173(13) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.0737(2) 0.18597(4) -0.09650(16) 0.0266(4) Uani 1 1 d . . . . .
C2 C 0.0951(2) 0.20515(5) -0.19607(16) 0.0303(4) Uani 1 1 d . . . . .
H2 H 0.1003 0.2286 -0.1902 0.036 Uiso 1 1 calc R . . . .
C3 C 0.1084(3) 0.19017(5) -0.30067(17) 0.0349(4) Uani 1 1 d . . . . .
H3A H 0.1223 0.2034 -0.3666 0.042 Uiso 1 1 calc R . . . .
C4 C 0.1020(3) 0.15565(5) -0.31192(18) 0.0391(5) Uani 1 1 d . . . . .
H4A H 0.1120 0.1456 -0.3849 0.047 Uiso 1 1 calc R . . . .
C5 C 0.0812(3) 0.13646(5) -0.21784(19) 0.0372(5) Uani 1 1 d . . . . .
H5 H 0.0770 0.1130 -0.2262 0.045 Uiso 1 1 calc R . . . .
C6 C 0.0659(2) 0.15072(5) -0.10800(17) 0.0304(4) Uani 1 1 d . . . . .
C7 C 0.0435(3) 0.13070(5) -0.00996(18) 0.0344(4) Uani 1 1 d . . . . .
H7 H 0.0389 0.1073 -0.0191 0.041 Uiso 1 1 calc R . . . .
C8 C 0.0285(3) 0.14390(5) 0.09629(18) 0.0327(4) Uani 1 1 d . . . . .
H8 H 0.0130 0.1303 0.1610 0.039 Uiso 1 1 calc R . . . .
C9 C 0.0369(2) 0.17856(4) 0.10599(16) 0.0271(4) Uani 1 1 d . . . . .
C10 C 0.0589(2) 0.19919(4) 0.01491(16) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.0692(2) 0.23468(4) 0.05861(15) 0.0243(4) Uani 1 1 d . . . . .
C12 C 0.0442(2) 0.23026(4) 0.18519(15) 0.0248(4) Uani 1 1 d . . . . .
C13 C -0.0880(2) 0.25612(5) -0.00663(16) 0.0297(4) Uani 1 1 d . . . . .
H13A H -0.2056 0.2463 0.0026 0.044 Uiso 1 1 calc GR . . . .
H13B H -0.0791 0.2571 -0.0902 0.044 Uiso 1 1 calc GR . . . .
H13C H -0.0793 0.2786 0.0263 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.2613(2) 0.24905(5) 0.05635(17) 0.0292(4) Uani 1 1 d . . . . .
H14A H 0.2666 0.2720 0.0849 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.2863 0.2486 -0.0243 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.3530 0.2357 0.1070 0.044 Uiso 1 1 calc GR . . . .
C15 C 0.0061(3) 0.18300(5) 0.32064(17) 0.0331(4) Uani 1 1 d . . . . .
H15A H 0.0878 0.1946 0.3846 0.040 Uiso 0.585(3) 1 calc R . P A 1
H15B H 0.0446 0.1595 0.3215 0.040 Uiso 0.585(3) 1 calc R . P A 1
H15C H 0.0174 0.2005 0.3815 0.040 Uiso 0.415(3) 1 calc R . P A 2
H15D H 0.1052 0.1667 0.3443 0.040 Uiso 0.415(3) 1 calc R . P A 2
C16A C -0.1897(4) 0.18478(9) 0.3444(3) 0.0332(6) Uani 0.585(3) 1 d . . P A 1
H16A H -0.1911 0.1787 0.4273 0.040 Uiso 0.585(3) 1 calc R . P A 1
H16B H -0.2347 0.2078 0.3325 0.040 Uiso 0.585(3) 1 calc R . P A 1
C16B C -0.1843(6) 0.16522(13) 0.3134(4) 0.0332(6) Uani 0.415(3) 1 d . . P A 2
H16C H -0.1959 0.1477 0.2526 0.040 Uiso 0.415(3) 1 calc R . P A 2
H16D H -0.1912 0.1545 0.3897 0.040 Uiso 0.415(3) 1 calc R . P A 2
C17A C -0.3169(5) 0.16185(9) 0.2650(3) 0.0363(6) Uani 0.585(3) 1 d . . P A 1
H17A H -0.2723 0.1388 0.2781 0.044 Uiso 0.585(3) 1 calc R . P A 1
H17B H -0.3125 0.1676 0.1822 0.044 Uiso 0.585(3) 1 calc R . P A 1
C17B C -0.3392(7) 0.18949(12) 0.2840(4) 0.0363(6) Uani 0.415(3) 1 d . . P A 2
H17C H -0.3387 0.1987 0.2045 0.044 Uiso 0.415(3) 1 calc R . P A 2
H17D H -0.3210 0.2081 0.3407 0.044 Uiso 0.415(3) 1 calc R . P A 2
C18A C -0.514(2) 0.1635(2) 0.2845(16) 0.0428(18) Uani 0.585(3) 1 d . . P A 1
H18A H -0.5874 0.1474 0.2331 0.064 Uiso 0.585(3) 1 calc GR . P A 1
H18B H -0.5619 0.1859 0.2663 0.064 Uiso 0.585(3) 1 calc GR . P A 1
H18C H -0.5193 0.1582 0.3666 0.064 Uiso 0.585(3) 1 calc GR . P A 1
C18B C -0.524(3) 0.1732(4) 0.288(3) 0.0428(18) Uani 0.415(3) 1 d . . P A 2
H18D H -0.5534 0.1576 0.2220 0.064 Uiso 0.415(3) 1 calc GR . P A 2
H18E H -0.6195 0.1903 0.2815 0.064 Uiso 0.415(3) 1 calc GR . P A 2
H18F H -0.5192 0.1612 0.3620 0.064 Uiso 0.415(3) 1 calc GR . P A 2
C19 C 0.0412(2) 0.25496(4) 0.27103(16) 0.0266(4) Uani 1 1 d . . . . .
H19 H 0.0185 0.2469 0.3444 0.032 Uiso 1 1 calc R . . . .
C20 C 0.0652(2) 0.28871(5) 0.26737(15) 0.0271(4) Uani 1 1 d . . . . .
C21 C 0.0950(2) 0.31819(5) 0.19521(16) 0.0283(4) Uani 1 1 d . . . . .
C22 C 0.0897(2) 0.34003(4) 0.29421(16) 0.0266(4) Uani 1 1 d . . . . .
C23 C 0.0634(2) 0.31165(4) 0.36624(16) 0.0277(4) Uani 1 1 d . . . . .
C24 C 0.1047(2) 0.37509(4) 0.31334(15) 0.0263(4) Uani 1 1 d . . . . .
C25 C 0.1460(2) 0.39746(5) 0.22610(16) 0.0273(4) Uani 1 1 d . . . . .
C26 C 0.1674(2) 0.43116(5) 0.24857(16) 0.0295(4) Uani 1 1 d . . . . .
H26 H 0.1991 0.4456 0.1901 0.035 Uiso 1 1 calc R . . . .
C27 C 0.1425(2) 0.44383(4) 0.35704(16) 0.0272(4) Uani 1 1 d . . . . .
C28 C 0.0999(2) 0.42275(5) 0.44365(16) 0.0298(4) Uani 1 1 d . . . . .
H28 H 0.0825 0.4316 0.5172 0.036 Uiso 1 1 calc R . . . .
C29 C 0.0826(2) 0.38908(5) 0.42351(16) 0.0288(4) Uani 1 1 d . . . . .
C30 C 0.1208(2) 0.50453(5) 0.30338(16) 0.0286(4) Uani 1 1 d . . . . .
C31 C 0.0310(3) 0.50498(5) 0.18725(17) 0.0348(4) Uani 1 1 d . . . . .
H31 H -0.0066 0.4850 0.1470 0.042 Uiso 1 1 calc R . . . .
C32 C -0.0017(3) 0.53540(5) 0.13219(19) 0.0401(5) Uani 1 1 d . . . . .
H32 H -0.0615 0.5361 0.0527 0.048 Uiso 1 1 calc R . . . .
C33 C 0.0509(3) 0.56510(5) 0.19059(19) 0.0403(5) Uani 1 1 d . . . . .
H33 H 0.0269 0.5856 0.1503 0.048 Uiso 1 1 calc R . . . .
C34 C 0.1374(3) 0.56501(5) 0.30603(18) 0.0353(4) Uani 1 1 d . . . . .
H34 H 0.1724 0.5853 0.3455 0.042 Uiso 1 1 calc R . . . .
C35 C 0.1730(2) 0.53461(5) 0.36433(16) 0.0292(4) Uani 1 1 d . . . . .
C36 C 0.2487(2) 0.52509(5) 0.48219(17) 0.0295(4) Uani 1 1 d . . . . .
C37 C 0.3414(2) 0.54030(5) 0.59560(18) 0.0338(4) Uani 1 1 d . . . . .
H37A H 0.2597 0.5562 0.6266 0.041 Uiso 1 1 calc R . . . .
H37B H 0.4556 0.5518 0.5855 0.041 Uiso 1 1 calc R . . . .
C38 C 0.3816(3) 0.50982(5) 0.67702(17) 0.0358(4) Uani 1 1 d . . . . .
H38A H 0.3170 0.5121 0.7449 0.043 Uiso 1 1 calc R . . . .
H38B H 0.5145 0.5084 0.7072 0.043 Uiso 1 1 calc R . . . .
C39 C 0.3166(2) 0.47793(5) 0.60718(16) 0.0308(4) Uani 1 1 d . . . . .
H39A H 0.4200 0.4628 0.6023 0.037 Uiso 1 1 calc R . . . .
H39B H 0.2227 0.4660 0.6426 0.037 Uiso 1 1 calc R . . . .
C40 C 0.2386(2) 0.49181(5) 0.49000(16) 0.0284(4) 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 C21 1.241(2) . ?
O2 C23 1.238(2) . ?
O3 H3 0.8400 . ?
O3 C25 1.351(2) . ?
O4 H4 0.8400 . ?
O4 C29 1.345(2) . ?
N1 C9 1.420(2) . ?
N1 C12 1.341(2) . ?
N1 C15 1.470(2) . ?
N2 C27 1.412(2) . ?
N2 C30 1.401(2) . ?
N2 C40 1.397(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.428(3) . ?
C1 C10 1.414(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(3) . ?
C3 H3A 0.9500 . ?
C3 C4 1.398(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.364(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(3) . ?
C6 C7 1.423(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.403(3) . ?
C9 C10 1.372(3) . ?
C10 C11 1.516(2) . ?
C11 C12 1.515(2) . ?
C11 C13 1.542(2) . ?
C11 C14 1.543(2) . ?
C12 C19 1.408(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16A 1.525(4) . ?
C15 C16B 1.574(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.515(5) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.504(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.516(15) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.53(2) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.374(3) . ?
C20 C21 1.490(3) . ?
C20 C23 1.472(2) . ?
C21 C22 1.449(2) . ?
C22 C23 1.448(3) . ?
C22 C24 1.433(2) . ?
C24 C25 1.424(3) . ?
C24 C29 1.427(2) . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(2) . ?
C27 C28 1.390(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(3) . ?
C30 C31 1.393(3) . ?
C30 C35 1.423(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(3) . ?
C35 C36 1.434(3) . ?
C36 C37 1.503(3) . ?
C36 C40 1.348(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.546(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.551(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.488(3) . ?

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
C25 O3 H3 109.5 . . ?
C29 O4 H4 109.5 . . ?
C9 N1 C15 122.55(15) . . ?
C12 N1 C9 110.83(15) . . ?
C12 N1 C15 126.60(15) . . ?
C30 N2 C27 127.60(15) . . ?
C40 N2 C27 125.64(16) . . ?
C40 N2 C30 106.69(15) . . ?
C2 C1 C6 118.43(16) . . ?
C10 C1 C2 124.71(17) . . ?
C10 C1 C6 116.85(16) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.66(18) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3A 119.5 . . ?
C2 C3 C4 120.99(19) . . ?
C4 C3 H3A 119.5 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.84(18) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.39(19) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.68(18) . . ?
C5 C6 C7 121.38(18) . . ?
C7 C6 C1 119.94(17) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 C6 122.31(18) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 116.93(18) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 N1 127.21(17) . . ?
C10 C9 N1 109.26(15) . . ?
C10 C9 C8 123.53(17) . . ?
C1 C10 C11 130.67(16) . . ?
C9 C10 C1 120.44(16) . . ?
C9 C10 C11 108.85(15) . . ?
C10 C11 C13 112.05(14) . . ?
C10 C11 C14 110.12(14) . . ?
C12 C11 C10 101.69(14) . . ?
C12 C11 C13 109.39(14) . . ?
C12 C11 C14 108.93(14) . . ?
C13 C11 C14 113.93(15) . . ?
N1 C12 C11 109.35(14) . . ?
N1 C12 C19 122.68(16) . . ?
C19 C12 C11 127.96(16) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
N1 C15 H15C 109.3 . . ?
N1 C15 H15D 109.3 . . ?
N1 C15 C16A 112.92(18) . . ?
N1 C15 C16B 111.7(2) . . ?
H15A C15 H15B 107.8 . . ?
H15C C15 H15D 107.9 . . ?
C16A C15 H15A 109.0 . . ?
C16A C15 H15B 109.0 . . ?
C16B C15 H15C 109.3 . . ?
C16B C15 H15D 109.3 . . ?
C15 C16A H16A 109.2 . . ?
C15 C16A H16B 109.2 . . ?
H16A C16A H16B 107.9 . . ?
C17A C16A C15 112.2(3) . . ?
C17A C16A H16A 109.2 . . ?
C17A C16A H16B 109.2 . . ?
C15 C16B H16C 109.4 . . ?
C15 C16B H16D 109.4 . . ?
H16C C16B H16D 108.0 . . ?
C17B C16B C15 111.1(4) . . ?
C17B C16B H16C 109.4 . . ?
C17B C16B H16D 109.4 . . ?
C16A C17A H17A 108.8 . . ?
C16A C17A H17B 108.8 . . ?
C16A C17A C18A 113.6(5) . . ?
H17A C17A H17B 107.7 . . ?
C18A C17A H17A 108.8 . . ?
C18A C17A H17B 108.8 . . ?
C16B C17B H17C 109.3 . . ?
C16B C17B H17D 109.3 . . ?
C16B C17B C18B 111.7(7) . . ?
H17C C17B H17D 107.9 . . ?
C18B C17B H17C 109.3 . . ?
C18B C17B H17D 109.3 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C12 C19 H19 114.3 . . ?
C20 C19 C12 131.40(17) . . ?
C20 C19 H19 114.3 . . ?
C19 C20 C21 147.13(17) . . ?
C19 C20 C23 125.48(17) . . ?
C23 C20 C21 87.38(14) . . ?
O1 C21 C20 136.30(17) . . ?
O1 C21 C22 132.71(17) . . ?
C22 C21 C20 90.99(14) . . ?
C23 C22 C21 89.84(15) . . ?
C24 C22 C21 135.23(17) . . ?
C24 C22 C23 134.93(16) . . ?
O2 C23 C20 132.58(17) . . ?
O2 C23 C22 135.63(17) . . ?
C22 C23 C20 91.79(15) . . ?
C25 C24 C22 122.44(15) . . ?
C25 C24 C29 116.86(16) . . ?
C29 C24 C22 120.68(16) . . ?
O3 C25 C24 123.22(16) . . ?
O3 C25 C26 115.46(16) . . ?
C26 C25 C24 121.31(16) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.91(17) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 N2 120.92(16) . . ?
C28 C27 N2 118.82(16) . . ?
C28 C27 C26 120.25(17) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.44(16) . . ?
C29 C28 H28 119.8 . . ?
O4 C29 C24 123.23(16) . . ?
O4 C29 C28 115.54(16) . . ?
C28 C29 C24 121.21(17) . . ?
N2 C30 C35 108.55(16) . . ?
C31 C30 N2 130.55(17) . . ?
C31 C30 C35 120.74(17) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.18(18) . . ?
C32 C31 H31 120.9 . . ?
C31 C32 H32 119.2 . . ?
C31 C32 C33 121.6(2) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.72(19) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.08(18) . . ?
C35 C34 H34 120.5 . . ?
C30 C35 C36 105.77(16) . . ?
C34 C35 C30 119.61(17) . . ?
C34 C35 C36 134.54(17) . . ?
C35 C36 C37 139.99(17) . . ?
C40 C36 C35 108.21(16) . . ?
C40 C36 C37 111.73(17) . . ?
C36 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
C36 C37 C38 102.64(15) . . ?
H37A C37 H37B 109.2 . . ?
C38 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C37 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C37 C38 C39 109.37(15) . . ?
H38A C38 H38B 108.2 . . ?
C39 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C38 C39 H39A 111.5 . . ?
C38 C39 H39B 111.5 . . ?
H39A C39 H39B 109.3 . . ?
C40 C39 C38 101.54(15) . . ?
C40 C39 H39A 111.5 . . ?
C40 C39 H39B 111.5 . . ?
N2 C40 C39 134.46(17) . . ?
C36 C40 N2 110.77(17) . . ?
C36 C40 C39 114.69(16) . . ?

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 C21 C22 C23 -179.9(2) . . . . ?
O1 C21 C22 C24 -0.1(3) . . . . ?
O3 C25 C26 C27 179.17(16) . . . . ?
N1 C9 C10 C1 179.49(14) . . . . ?
N1 C9 C10 C11 1.37(18) . . . . ?
N1 C12 C19 C20 176.22(17) . . . . ?
N1 C15 C16A C17A 70.4(3) . . . . ?
N1 C15 C16B C17B -62.0(4) . . . . ?
N2 C27 C28 C29 -178.66(16) . . . . ?
N2 C30 C31 C32 176.25(17) . . . . ?
N2 C30 C35 C34 -177.19(15) . . . . ?
N2 C30 C35 C36 0.18(19) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C6 C7 C8 0.1(3) . . . . ?
C1 C10 C11 C12 -179.40(16) . . . . ?
C1 C10 C11 C13 63.9(2) . . . . ?
C1 C10 C11 C14 -64.0(2) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
C2 C1 C6 C7 -179.68(16) . . . . ?
C2 C1 C10 C9 179.48(16) . . . . ?
C2 C1 C10 C11 -2.9(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 C7 179.74(18) . . . . ?
C5 C6 C7 C8 179.99(18) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C10 C9 -0.4(2) . . . . ?
C6 C1 C10 C11 177.23(16) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 N1 -178.97(17) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C1 0.3(3) . . . . ?
C8 C9 C10 C11 -177.85(15) . . . . ?
C9 N1 C12 C11 -0.46(18) . . . . ?
C9 N1 C12 C19 -179.44(15) . . . . ?
C9 N1 C15 C16A -100.9(2) . . . . ?
C9 N1 C15 C16B -65.7(3) . . . . ?
C9 C10 C11 C12 -1.54(17) . . . . ?
C9 C10 C11 C13 -118.25(16) . . . . ?
C9 C10 C11 C14 113.84(16) . . . . ?
C10 C1 C2 C3 179.96(16) . . . . ?
C10 C1 C6 C5 -179.63(16) . . . . ?
C10 C1 C6 C7 0.2(2) . . . . ?
C10 C11 C12 N1 1.20(17) . . . . ?
C10 C11 C12 C19 -179.89(16) . . . . ?
C11 C12 C19 C20 -2.6(3) . . . . ?
C12 N1 C9 C8 178.60(17) . . . . ?
C12 N1 C9 C10 -0.58(19) . . . . ?
C12 N1 C15 C16A 80.6(2) . . . . ?
C12 N1 C15 C16B 115.8(3) . . . . ?
C12 C19 C20 C21 3.6(4) . . . . ?
C12 C19 C20 C23 -178.16(17) . . . . ?
C13 C11 C12 N1 119.83(15) . . . . ?
C13 C11 C12 C19 -61.3(2) . . . . ?
C14 C11 C12 N1 -115.05(15) . . . . ?
C14 C11 C12 C19 63.9(2) . . . . ?
C15 N1 C9 C8 -0.1(3) . . . . ?
C15 N1 C9 C10 -179.30(15) . . . . ?
C15 N1 C12 C11 178.19(15) . . . . ?
C15 N1 C12 C19 -0.8(3) . . . . ?
C15 C16A C17A C18A -178.8(7) . . . . ?
C15 C16B C17B C18B -174.8(11) . . . . ?
C16A C15 C16B C17B 37.0(4) . . . . ?
C16B C15 C16A C17A -24.4(4) . . . . ?
C19 C20 C21 O1 -1.5(4) . . . . ?
C19 C20 C21 C22 177.8(3) . . . . ?
C19 C20 C23 O2 2.3(3) . . . . ?
C19 C20 C23 C22 -178.26(17) . . . . ?
C20 C21 C22 C23 0.79(13) . . . . ?
C20 C21 C22 C24 -179.34(19) . . . . ?
C21 C20 C23 O2 -178.7(2) . . . . ?
C21 C20 C23 C22 0.78(13) . . . . ?
C21 C22 C23 O2 178.6(2) . . . . ?
C21 C22 C23 C20 -0.80(13) . . . . ?
C21 C22 C24 C25 -5.1(3) . . . . ?
C21 C22 C24 C29 176.41(18) . . . . ?
C22 C24 C25 O3 1.4(3) . . . . ?
C22 C24 C25 C26 -177.20(16) . . . . ?
C22 C24 C29 O4 -3.1(3) . . . . ?
C22 C24 C29 C28 178.86(16) . . . . ?
C23 C20 C21 O1 180.0(2) . . . . ?
C23 C20 C21 C22 -0.78(13) . . . . ?
C23 C22 C24 C25 174.71(18) . . . . ?
C23 C22 C24 C29 -3.8(3) . . . . ?
C24 C22 C23 O2 -1.2(4) . . . . ?
C24 C22 C23 C20 179.33(19) . . . . ?
C24 C25 C26 C27 -2.1(3) . . . . ?
C25 C24 C29 O4 178.30(16) . . . . ?
C25 C24 C29 C28 0.3(2) . . . . ?
C25 C26 C27 N2 -179.74(16) . . . . ?
C25 C26 C27 C28 1.3(3) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 N2 C30 C31 8.2(3) . . . . ?
C27 N2 C30 C35 -176.60(15) . . . . ?
C27 N2 C40 C36 176.05(15) . . . . ?
C27 N2 C40 C39 -0.4(3) . . . . ?
C27 C28 C29 O4 -179.27(16) . . . . ?
C27 C28 C29 C24 -1.1(3) . . . . ?
C29 C24 C25 O3 179.93(16) . . . . ?
C29 C24 C25 C26 1.3(2) . . . . ?
C30 N2 C27 C26 33.7(2) . . . . ?
C30 N2 C27 C28 -147.34(17) . . . . ?
C30 N2 C40 C36 -1.22(19) . . . . ?
C30 N2 C40 C39 -177.64(18) . . . . ?
C30 C31 C32 C33 -0.7(3) . . . . ?
C30 C35 C36 C37 175.5(2) . . . . ?
C30 C35 C36 C40 -0.92(19) . . . . ?
C31 C30 C35 C34 -1.4(3) . . . . ?
C31 C30 C35 C36 175.96(16) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C30 0.5(3) . . . . ?
C33 C34 C35 C36 -175.99(19) . . . . ?
C34 C35 C36 C37 -7.7(4) . . . . ?
C34 C35 C36 C40 175.87(19) . . . . ?
C35 C30 C31 C32 1.5(3) . . . . ?
C35 C36 C37 C38 -178.0(2) . . . . ?
C35 C36 C40 N2 1.35(19) . . . . ?
C35 C36 C40 C39 178.54(15) . . . . ?
C36 C37 C38 C39 1.74(19) . . . . ?
C37 C36 C40 N2 -176.17(14) . . . . ?
C37 C36 C40 C39 1.0(2) . . . . ?
C37 C38 C39 C40 -1.21(19) . . . . ?
C38 C39 C40 N2 176.46(18) . . . . ?
C38 C39 C40 C36 0.1(2) . . . . ?
C40 N2 C27 C26 -143.02(18) . . . . ?
C40 N2 C27 C28 36.0(2) . . . . ?
C40 N2 C30 C31 -174.63(18) . . . . ?
C40 N2 C30 C35 0.60(18) . . . . ?
C40 C36 C37 C38 -1.69(19) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 981603'
#######################################################################
#
#                 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.
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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data_cu_dm13386_0m
_audit_creation_date             2013-07-05
_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         'C40 H38 N2 O4'
_chemical_formula_sum            'C40 H38 N2 O4'
_chemical_formula_weight         610.72
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.6013(7)
_cell_length_b                   15.3860(6)
_cell_length_c                   15.6472(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.803(4)
_cell_angle_gamma                90
_cell_volume                     3080.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1499
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      59.18
_cell_measurement_theta_min      4.16
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0774 after correction.
The Ratio of minimum to maximum transmission is 0.6475.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.1352
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19712
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.557
_diffrn_reflns_theta_min         3.731
_diffrn_ambient_temperature      140.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3653
_reflns_number_total             5575
_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       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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-2012, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5575
_refine_ls_number_restraints     340
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0882P)²+1.1039P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2364
_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
2. Restrained distances
 N1-C21 \\sim N1-C21'
 with sigma of 0.01
 C17-C18 \\sim C18-C19 \\sim C20-C21 \\sim C17'-C18' \\sim C18'-C19' \\sim C20'-C21'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C11' \\sim C12' \\sim C13' \\sim C14' \\sim C15' \\sim C16' \\sim C17' \\sim C18' \\sim C19' \\sim C20' \\sim C21': within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C11(0.7) C12(0.7) H12(0.7) C13(0.7) H13(0.7) C14(0.7) H14(0.7)
 C15(0.7) H15(0.7) C16(0.7) C17(0.7) H17(0.7) C18(0.7) H18A(0.7) H18B(0.7)
 C19(0.7) H19A(0.7) H19B(0.7) C20(0.7) H20A(0.7) H20B(0.7) C21(0.7) H21(0.7)
 C11'(0.3) C12'(0.3) H12'(0.3) C13'(0.3) H13'(0.3) C14'(0.3) H14'(0.3)
 C15'(0.3) H15'(0.3) C16'(0.3) C17'(0.3) H17'(0.3) C18'(0.3) H18C(0.3)
 H18D(0.3) C19'(0.3) H19C(0.3) H19D(0.3) C20'(0.3) H20C(0.3) H20D(0.3)
 C21'(0.3) H21'(0.3)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C21(H21), C17'(H17'), C21'(H21')
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C18'(H18C,H18D), C19'(H19C,
 H19D), C20'(H20C,H20D), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
5.c Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C12'(H12'),
 C13'(H13'), C14'(H14'), C15'(H15'), C22(H22), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33)
5.e Fitted hexagon refined as free rotating group:
 C11(C12,C13,C14,C15,C16), C11'(C12',C13',C14',C15',C16')
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
N1 N -0.0388(2) 0.27674(17) -0.1460(2) 0.0554(8) Uani 1 1 d D . . . .
N2 N 0.5011(2) 0.84677(15) 0.1807(2) 0.0453(6) Uani 1 1 d . . . . .
O1 O 0.14343(18) 0.70423(14) -0.02899(19) 0.0586(7) Uani 1 1 d . . . . .
O2 O 0.40791(18) 0.51657(14) 0.10153(19) 0.0580(7) Uani 1 1 d . . . . .
O3 O 0.29395(17) 0.37867(13) 0.03671(17) 0.0484(6) Uani 1 1 d . . . . .
O4 O 0.01232(18) 0.58087(14) -0.10557(18) 0.0564(7) Uani 1 1 d . . . . .
C1 C 0.2168(3) 0.6535(2) 0.0067(2) 0.0459(8) Uani 1 1 d . . . . .
C2 C 0.3256(3) 0.6653(2) 0.0651(2) 0.0461(8) Uani 1 1 d . . . . .
C3 C 0.3367(2) 0.5697(2) 0.0665(2) 0.0451(7) Uani 1 1 d . . . . .
C4 C 0.2283(2) 0.55920(18) 0.0096(2) 0.0414(7) Uani 1 1 d . . . . .
C5 C 0.1613(2) 0.48806(18) -0.0284(2) 0.0395(7) Uani 1 1 d . . . . .
C6 C 0.1952(2) 0.39949(19) -0.0142(2) 0.0411(7) Uani 1 1 d . . . . .
C7 C 0.1299(3) 0.33190(19) -0.0528(2) 0.0480(8) Uani 1 1 d . . . . .
H7 H 0.1558 0.2741 -0.0422 0.058 Uiso 1 1 calc R U . . .
C8 C 0.0252(3) 0.3459(2) -0.1080(3) 0.0490(8) Uani 1 1 d . . . . .
C9 C -0.0094(3) 0.4329(2) -0.1231(2) 0.0497(8) Uani 1 1 d . . . . .
H9 H -0.0791 0.4445 -0.1610 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0553(2) 0.50107(18) -0.0843(2) 0.0444(7) Uani 1 1 d . . . . .
C11 C -0.1434(2) 0.2730(2) -0.2084(2) 0.0424(12) Uani 0.7 1 d G U P A 1
C12 C -0.2184(3) 0.33831(19) -0.2327(3) 0.0509(13) Uani 0.7 1 d G U P A 1
H12 H -0.2008 0.3957 -0.2103 0.061 Uiso 0.7 1 calc R U P A 1
C13 C -0.3192(3) 0.3197(2) -0.2899(3) 0.0552(13) Uani 0.7 1 d G U P A 1
H13 H -0.3705 0.3643 -0.3066 0.066 Uiso 0.7 1 calc R U P A 1
C14 C -0.3450(2) 0.2358(3) -0.3228(3) 0.0533(14) Uani 0.7 1 d G U P A 1
H14 H -0.4139 0.2230 -0.3619 0.064 Uiso 0.7 1 calc R U P A 1
C15 C -0.2700(3) 0.1705(2) -0.2985(2) 0.0480(12) Uani 0.7 1 d G U P A 1
H15 H -0.2876 0.1131 -0.3210 0.058 Uiso 0.7 1 calc R U P A 1
C16 C -0.1692(3) 0.1891(2) -0.2413(2) 0.0413(9) Uani 0.7 1 d G U P A 1
C17 C -0.0802(3) 0.1282(3) -0.2050(3) 0.0434(9) Uani 0.7 1 d D U P A 1
H17 H -0.0561 0.1049 -0.2542 0.052 Uiso 0.7 1 calc R U P A 1
C18 C -0.1024(10) 0.0552(4) -0.1479(6) 0.0567(16) Uani 0.7 1 d D U P A 1
H18A H -0.0554 0.0051 -0.1441 0.068 Uiso 0.7 1 calc R U P A 1
H18B H -0.1758 0.0354 -0.1740 0.068 Uiso 0.7 1 calc R U P A 1
C19 C -0.0814(4) 0.0966(3) -0.0543(3) 0.0461(10) Uani 0.7 1 d D U P A 1
H19A H -0.0695 0.0517 -0.0065 0.055 Uiso 0.7 1 calc R U P A 1
H19B H -0.1402 0.1343 -0.0538 0.055 Uiso 0.7 1 calc R U P A 1
C20 C 0.0181(4) 0.1501(3) -0.0413(3) 0.0464(10) Uani 0.7 1 d D U P A 1
H20A H 0.0812 0.1131 -0.0183 0.056 Uiso 0.7 1 calc R U P A 1
H20B H 0.0239 0.1984 0.0018 0.056 Uiso 0.7 1 calc R U P A 1
C21 C 0.0045(3) 0.1850(2) -0.1372(3) 0.0400(9) Uani 0.7 1 d D U P A 1
H21 H 0.0718 0.1829 -0.1499 0.048 Uiso 0.7 1 calc R U P A 1
C11' C -0.1438(7) 0.2799(6) -0.1964(6) 0.049(3) Uani 0.3 1 d G U P A 2
C12' C -0.1996(9) 0.3428(5) -0.2573(7) 0.055(3) Uani 0.3 1 d G U P A 2
H12' H -0.1727 0.4001 -0.2543 0.066 Uiso 0.3 1 calc R U P A 2
C13' C -0.2949(8) 0.3219(6) -0.3227(7) 0.058(2) Uani 0.3 1 d G U P A 2
H13' H -0.3331 0.3649 -0.3643 0.070 Uiso 0.3 1 calc R U P A 2
C14' C -0.3344(7) 0.2380(7) -0.3272(6) 0.052(2) Uani 0.3 1 d G U P A 2
H14' H -0.3995 0.2237 -0.3719 0.062 Uiso 0.3 1 calc R U P A 2
C15' C -0.2785(8) 0.1751(5) -0.2663(7) 0.051(2) Uani 0.3 1 d G U P A 2
H15' H -0.3055 0.1178 -0.2693 0.061 Uiso 0.3 1 calc R U P A 2
C16' C -0.1832(8) 0.1960(6) -0.2009(6) 0.054(2) Uani 0.3 1 d G U P A 2
C17' C -0.1244(11) 0.1418(8) -0.1184(10) 0.065(2) Uani 0.3 1 d D U P A 2
H17' H -0.1594 0.1412 -0.0715 0.078 Uiso 0.3 1 calc R U P A 2
C18' C -0.097(2) 0.0506(9) -0.1419(18) 0.057(3) Uani 0.3 1 d D U P A 2
H18C H -0.0672 0.0143 -0.0869 0.068 Uiso 0.3 1 calc R U P A 2
H18D H -0.1583 0.0208 -0.1850 0.068 Uiso 0.3 1 calc R U P A 2
C19' C -0.0152(11) 0.0727(9) -0.1856(11) 0.073(3) Uani 0.3 1 d D U P A 2
H19C H -0.0488 0.0967 -0.2474 0.088 Uiso 0.3 1 calc R U P A 2
H19D H 0.0255 0.0205 -0.1897 0.088 Uiso 0.3 1 calc R U P A 2
C20' C 0.0566(11) 0.1423(9) -0.1208(11) 0.070(3) Uani 0.3 1 d D U P A 2
H20C H 0.1117 0.1141 -0.0699 0.084 Uiso 0.3 1 calc R U P A 2
H20D H 0.0901 0.1801 -0.1543 0.084 Uiso 0.3 1 calc R U P A 2
C21' C -0.0177(10) 0.1943(6) -0.0864(9) 0.063(2) Uani 0.3 1 d D U P A 2
H21' H 0.0101 0.2064 -0.0197 0.075 Uiso 0.3 1 calc R U P A 2
C22 C 0.3736(3) 0.74369(19) 0.0978(2) 0.0469(8) Uani 1 1 d . . . . .
H22 H 0.3288 0.7926 0.0791 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4744(3) 0.76476(19) 0.1525(2) 0.0444(7) Uani 1 1 d . . . . .
C24 C 0.5719(2) 0.70769(19) 0.1859(2) 0.0444(7) Uani 1 1 d . . . . .
C25 C 0.6554(3) 0.77446(19) 0.2320(2) 0.0440(7) Uani 1 1 d . . . . .
C26 C 0.7646(3) 0.76525(19) 0.2752(2) 0.0454(7) Uani 1 1 d . . . . .
C27 C 0.8208(3) 0.6864(2) 0.2828(3) 0.0537(9) Uani 1 1 d . . . . .
H27 H 0.7841 0.6345 0.2587 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9263(3) 0.6838(2) 0.3240(3) 0.0575(9) Uani 1 1 d . . . . .
H28 H 0.9620 0.6301 0.3275 0.069 Uiso 1 1 calc R U . . .
C29 C 0.9832(3) 0.7584(2) 0.3615(3) 0.0554(9) Uani 1 1 d . . . . .
H29 H 1.0569 0.7554 0.3897 0.066 Uiso 1 1 calc R U . . .
C30 C 0.9323(3) 0.8359(2) 0.3572(2) 0.0509(8) Uani 1 1 d . . . . .
H30 H 0.9711 0.8864 0.3835 0.061 Uiso 1 1 calc R U . . .
C31 C 0.8226(3) 0.8420(2) 0.3142(2) 0.0452(7) Uani 1 1 d . . . . .
C32 C 0.7700(3) 0.9224(2) 0.3072(2) 0.0485(8) Uani 1 1 d . . . . .
H32 H 0.8096 0.9727 0.3327 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6651(3) 0.93056(19) 0.2654(2) 0.0475(8) Uani 1 1 d . . . . .
H33 H 0.6309 0.9850 0.2617 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6093(3) 0.85454(19) 0.2278(2) 0.0422(7) Uani 1 1 d . . . . .
C35 C 0.5906(3) 0.6633(2) 0.1060(2) 0.0497(8) Uani 1 1 d . . . . .
H35A H 0.5960 0.7073 0.0625 0.075 Uiso 1 1 calc R U . . .
H35B H 0.5322 0.6241 0.0762 0.075 Uiso 1 1 calc R U . . .
H35C H 0.6557 0.6298 0.1278 0.075 Uiso 1 1 calc R U . . .
C36 C 0.5615(3) 0.6420(2) 0.2574(3) 0.0517(8) Uani 1 1 d . . . . .
H36A H 0.5494 0.6735 0.3073 0.078 Uiso 1 1 calc R U . . .
H36B H 0.6260 0.6080 0.2811 0.078 Uiso 1 1 calc R U . . .
H36C H 0.5026 0.6029 0.2290 0.078 Uiso 1 1 calc R U . . .
C37 C 0.4294(3) 0.92089(19) 0.1637(2) 0.0473(8) Uani 1 1 d . . . . .
H37A H 0.4560 0.9631 0.2140 0.057 Uiso 1 1 calc R U . . .
H37B H 0.3603 0.9003 0.1634 0.057 Uiso 1 1 calc R U . . .
C38 C 0.4156(3) 0.9668(2) 0.0747(3) 0.0521(8) Uani 1 1 d . . . . .
H38A H 0.3927 0.9242 0.0244 0.063 Uiso 1 1 calc R U . . .
H38B H 0.4835 0.9912 0.0762 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3350(3) 1.0401(2) 0.0571(3) 0.0583(9) Uani 1 1 d . . . . .
H39A H 0.2661 1.0149 0.0516 0.070 Uiso 1 1 calc R U . . .
H39B H 0.3554 1.0801 0.1098 0.070 Uiso 1 1 calc R U . . .
C40 C 0.3249(4) 1.0914(3) -0.0281(4) 0.0887(16) Uani 1 1 d . . . . .
H40A H 0.2729 1.1376 -0.0359 0.133 Uiso 1 1 calc R U . . .
H40B H 0.3026 1.0526 -0.0809 0.133 Uiso 1 1 calc R U . . .
H40C H 0.3926 1.1173 -0.0227 0.133 Uiso 1 1 calc R U . . .
H3 H 0.342(3) 0.428(3) 0.065(3) 0.067(12) Uiso 1 1 d . . . . .
H4 H 0.057(4) 0.635(3) -0.072(4) 0.112(18) Uiso 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
N1 C8 1.376(4) . ?
N1 C11 1.428(4) . ?
N1 C21 1.518(4) . ?
N1 C11' 1.378(9) . ?
N1 C21' 1.543(9) . ?
N2 C23 1.345(4) . ?
N2 C34 1.410(4) . ?
N2 C37 1.465(4) . ?
O1 C1 1.241(4) . ?
O2 C3 1.244(4) . ?
O3 C6 1.348(4) . ?
O3 H3 1.00(4) . ?
O4 C10 1.352(4) . ?
O4 H4 1.06(5) . ?
C1 C2 1.464(4) . ?
C1 C4 1.458(4) . ?
C2 C3 1.479(4) . ?
C2 C22 1.384(4) . ?
C3 C4 1.450(4) . ?
C4 C5 1.419(4) . ?
C5 C6 1.432(4) . ?
C5 C10 1.425(4) . ?
C6 C7 1.368(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.410(5) . ?
C8 C9 1.412(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 C17 1.483(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.527(6) . ?
C17 C21 1.546(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.532(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.537(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.545(5) . ?
C21 H21 1.0000 . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' H12' 0.9500 . ?
C12' C13' 1.3900 . ?
C13' H13' 0.9500 . ?
C13' C14' 1.3900 . ?
C14' H14' 0.9500 . ?
C14' C15' 1.3900 . ?
C15' H15' 0.9500 . ?
C15' C16' 1.3900 . ?
C16' C17' 1.518(15) . ?
C17' H17' 1.0000 . ?
C17' C18' 1.528(8) . ?
C17' C21' 1.587(18) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C18' C19' 1.528(8) . ?
C19' H19C 0.9900 . ?
C19' H19D 0.9900 . ?
C19' C20' 1.568(18) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C20' C21' 1.523(8) . ?
C21' H21' 1.0000 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 C24 1.527(4) . ?
C24 C25 1.520(4) . ?
C24 C35 1.521(5) . ?
C24 C36 1.549(4) . ?
C25 C26 1.415(5) . ?
C25 C34 1.374(4) . ?
C26 C27 1.417(4) . ?
C26 C31 1.436(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.417(5) . ?
C31 C32 1.415(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.359(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.410(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.514(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.532(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.515(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C8 N1 C11 131.6(3) . . ?
C8 N1 C21 120.7(3) . . ?
C8 N1 C11' 127.0(5) . . ?
C8 N1 C21' 114.4(6) . . ?
C11 N1 C21 106.9(3) . . ?
C11' N1 C21' 108.6(7) . . ?
C23 N2 C34 111.6(3) . . ?
C23 N2 C37 125.5(3) . . ?
C34 N2 C37 122.8(2) . . ?
C6 O3 H3 117(2) . . ?
C10 O4 H4 118(3) . . ?
O1 C1 C2 133.8(3) . . ?
O1 C1 C4 134.5(3) . . ?
C4 C1 C2 91.7(2) . . ?
C1 C2 C3 87.8(2) . . ?
C22 C2 C1 126.1(3) . . ?
C22 C2 C3 146.0(3) . . ?
O2 C3 C2 136.1(3) . . ?
O2 C3 C4 132.5(3) . . ?
C4 C3 C2 91.4(2) . . ?
C3 C4 C1 89.1(2) . . ?
C5 C4 C1 135.0(3) . . ?
C5 C4 C3 135.9(3) . . ?
C4 C5 C6 122.8(3) . . ?
C4 C5 C10 121.4(3) . . ?
C10 C5 C6 115.8(3) . . ?
O3 C6 C5 121.5(3) . . ?
O3 C6 C7 116.6(3) . . ?
C7 C6 C5 121.9(3) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
N1 C8 C7 120.4(3) . . ?
N1 C8 C9 122.3(3) . . ?
C7 C8 C9 117.2(3) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
O4 C10 C5 122.8(3) . . ?
O4 C10 C9 115.3(3) . . ?
C9 C10 C5 121.9(3) . . ?
C12 C11 N1 128.9(3) . . ?
C12 C11 C16 120.0 . . ?
C16 C11 N1 111.0(3) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C17 112.0(3) . . ?
C15 C16 C11 120.0 . . ?
C15 C16 C17 127.9(3) . . ?
C16 C17 H17 111.6 . . ?
C16 C17 C18 113.1(5) . . ?
C16 C17 C21 103.1(3) . . ?
C18 C17 H17 111.6 . . ?
C18 C17 C21 105.3(5) . . ?
C21 C17 H17 111.6 . . ?
C17 C18 H18A 110.9 . . ?
C17 C18 H18B 110.9 . . ?
C17 C18 C19 104.1(5) . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C18 C19 C20 102.7(5) . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
C19 C20 H20A 110.9 . . ?
C19 C20 H20B 110.9 . . ?
C19 C20 C21 104.4(4) . . ?
H20A C20 H20B 108.9 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
N1 C21 C17 106.7(3) . . ?
N1 C21 C20 109.1(3) . . ?
N1 C21 H21 111.4 . . ?
C17 C21 H21 111.4 . . ?
C20 C21 C17 106.6(3) . . ?
C20 C21 H21 111.4 . . ?
N1 C11' C12' 129.5(6) . . ?
N1 C11' C16' 107.7(7) . . ?
C12' C11' C16' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C11' C16' C17' 112.6(7) . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' C17' 126.2(8) . . ?
C16' C17' H17' 112.6 . . ?
C16' C17' C18' 113.7(15) . . ?
C16' C17' C21' 98.6(9) . . ?
C18' C17' H17' 112.6 . . ?
C18' C17' C21' 105.7(13) . . ?
C21' C17' H17' 112.6 . . ?
C17' C18' H18C 111.7 . . ?
C17' C18' H18D 111.7 . . ?
H18C C18' H18D 109.5 . . ?
C19' C18' C17' 100.3(12) . . ?
C19' C18' H18C 111.7 . . ?
C19' C18' H18D 111.7 . . ?
C18' C19' H19C 110.9 . . ?
C18' C19' H19D 110.9 . . ?
C18' C19' C20' 104.5(15) . . ?
H19C C19' H19D 108.9 . . ?
C20' C19' H19C 110.9 . . ?
C20' C19' H19D 110.9 . . ?
C19' C20' H20C 110.9 . . ?
C19' C20' H20D 110.9 . . ?
H20C C20' H20D 108.9 . . ?
C21' C20' C19' 104.2(11) . . ?
C21' C20' H20C 110.9 . . ?
C21' C20' H20D 110.9 . . ?
N1 C21' C17' 105.4(9) . . ?
N1 C21' H21' 113.9 . . ?
C17' C21' H21' 113.9 . . ?
C20' C21' N1 103.1(9) . . ?
C20' C21' C17' 105.4(11) . . ?
C20' C21' H21' 113.9 . . ?
C2 C22 H22 113.7 . . ?
C2 C22 C23 132.5(3) . . ?
C23 C22 H22 113.7 . . ?
N2 C23 C22 121.5(3) . . ?
N2 C23 C24 108.7(3) . . ?
C22 C23 C24 129.7(3) . . ?
C23 C24 C36 110.0(3) . . ?
C25 C24 C23 101.3(2) . . ?
C25 C24 C35 112.8(3) . . ?
C25 C24 C36 109.6(3) . . ?
C35 C24 C23 110.2(3) . . ?
C35 C24 C36 112.5(3) . . ?
C26 C25 C24 130.8(3) . . ?
C34 C25 C24 109.1(3) . . ?
C34 C25 C26 120.0(3) . . ?
C25 C26 C27 125.1(3) . . ?
C25 C26 C31 117.2(3) . . ?
C27 C26 C31 117.7(3) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 119.4 . . ?
C27 C28 C29 121.3(3) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.7(3) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.9(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C26 119.1(3) . . ?
C32 C31 C26 119.7(3) . . ?
C32 C31 C30 121.2(3) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 H33 121.5 . . ?
C32 C33 C34 117.0(3) . . ?
C34 C33 H33 121.5 . . ?
C25 C34 N2 109.1(3) . . ?
C25 C34 C33 123.5(3) . . ?
C33 C34 N2 127.4(3) . . ?
C24 C35 H35A 109.5 . . ?
C24 C35 H35B 109.5 . . ?
C24 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C36 H36A 109.5 . . ?
C24 C36 H36B 109.5 . . ?
C24 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 108.9 . . ?
N2 C37 H37B 108.9 . . ?
N2 C37 C38 113.4(3) . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 C39 111.5(3) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C40 C39 C38 112.9(3) . . ?
C40 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
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
N1 C8 C9 C10 179.6(3) . . . . ?
N1 C11 C12 C13 -174.9(4) . . . . ?
N1 C11 C16 C15 175.8(3) . . . . ?
N1 C11 C16 C17 -2.0(3) . . . . ?
N1 C11' C12' C13' 158.5(11) . . . . ?
N1 C11' C16' C15' -162.8(9) . . . . ?
N1 C11' C16' C17' 29.2(9) . . . . ?
N2 C23 C24 C25 -2.9(4) . . . . ?
N2 C23 C24 C35 -122.6(3) . . . . ?
N2 C23 C24 C36 112.9(3) . . . . ?
N2 C37 C38 C39 176.5(3) . . . . ?
O1 C1 C2 C3 179.2(4) . . . . ?
O1 C1 C2 C22 1.8(7) . . . . ?
O1 C1 C4 C3 -179.2(4) . . . . ?
O1 C1 C4 C5 1.6(7) . . . . ?
O2 C3 C4 C1 -179.7(4) . . . . ?
O2 C3 C4 C5 -0.4(7) . . . . ?
O3 C6 C7 C8 -179.5(3) . . . . ?
C1 C2 C3 O2 179.7(4) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C22 C23 -179.7(4) . . . . ?
C1 C4 C5 C6 179.4(3) . . . . ?
C1 C4 C5 C10 0.0(6) . . . . ?
C2 C1 C4 C3 -0.8(3) . . . . ?
C2 C1 C4 C5 180.0(4) . . . . ?
C2 C3 C4 C1 0.8(3) . . . . ?
C2 C3 C4 C5 -180.0(4) . . . . ?
C2 C22 C23 N2 -175.3(4) . . . . ?
C2 C22 C23 C24 8.9(7) . . . . ?
C3 C2 C22 C23 5.0(9) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C10 -179.0(4) . . . . ?
C4 C1 C2 C3 0.8(3) . . . . ?
C4 C1 C2 C22 -176.6(4) . . . . ?
C4 C5 C6 O3 -0.1(5) . . . . ?
C4 C5 C6 C7 -178.8(3) . . . . ?
C4 C5 C10 O4 0.9(5) . . . . ?
C4 C5 C10 C9 178.5(3) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C5 C10 O4 -178.6(3) . . . . ?
C6 C5 C10 C9 -1.0(5) . . . . ?
C6 C7 C8 N1 -179.9(3) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C7 C8 C9 C10 -1.3(5) . . . . ?
C8 N1 C11 C12 -16.3(6) . . . . ?
C8 N1 C11 C16 168.4(4) . . . . ?
C8 N1 C21 C17 -167.1(3) . . . . ?
C8 N1 C21 C20 78.2(4) . . . . ?
C8 N1 C11' C12' 34.8(11) . . . . ?
C8 N1 C11' C16' -164.6(5) . . . . ?
C8 N1 C21' C17' 155.4(8) . . . . ?
C8 N1 C21' C20' -94.3(9) . . . . ?
C8 C9 C10 O4 179.2(3) . . . . ?
C8 C9 C10 C5 1.4(5) . . . . ?
C10 C5 C6 O3 179.4(3) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
C11 N1 C8 C7 -174.9(4) . . . . ?
C11 N1 C8 C9 4.1(6) . . . . ?
C11 N1 C21 C17 4.2(4) . . . . ?
C11 N1 C21 C20 -110.6(4) . . . . ?
C11 N1 C11' C12' -91(3) . . . . ?
C11 N1 C11' C16' 70(3) . . . . ?
C11 N1 C21' C17' -2.0(10) . . . . ?
C11 N1 C21' C20' 108.4(8) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C16 C17 C18 117.6(5) . . . . ?
C11 C16 C17 C21 4.4(4) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C12 C11 C16 C17 -177.7(3) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C14 C15 C16 C17 177.3(4) . . . . ?
C15 C16 C17 C18 -59.9(6) . . . . ?
C15 C16 C17 C21 -173.1(3) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C16 C17 C18 C19 -81.7(7) . . . . ?
C16 C17 C21 N1 -5.1(4) . . . . ?
C16 C17 C21 C20 111.4(4) . . . . ?
C17 C18 C19 C20 -41.4(7) . . . . ?
C18 C17 C21 N1 -123.8(5) . . . . ?
C18 C17 C21 C20 -7.3(5) . . . . ?
C18 C19 C20 C21 36.5(5) . . . . ?
C19 C20 C21 N1 96.7(4) . . . . ?
C19 C20 C21 C17 -18.1(4) . . . . ?
C21 N1 C8 C7 -6.2(6) . . . . ?
C21 N1 C8 C9 172.9(4) . . . . ?
C21 N1 C11 C12 173.8(3) . . . . ?
C21 N1 C11 C16 -1.5(4) . . . . ?
C21 N1 C11' C12' -143.5(7) . . . . ?
C21 N1 C11' C16' 17.1(7) . . . . ?
C21 N1 C21' C17' -95.5(12) . . . . ?
C21 N1 C21' C20' 14.9(7) . . . . ?
C21 C17 C18 C19 30.1(7) . . . . ?
C11' N1 C8 C7 175.7(6) . . . . ?
C11' N1 C8 C9 -5.3(8) . . . . ?
C11' N1 C11 C12 44(3) . . . . ?
C11' N1 C11 C16 -131(3) . . . . ?
C11' N1 C21 C17 11.3(6) . . . . ?
C11' N1 C21 C20 -103.4(6) . . . . ?
C11' N1 C21' C17' 7.1(11) . . . . ?
C11' N1 C21' C20' 117.5(10) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C11' C16' C17' C18' -134.0(12) . . . . ?
C11' C16' C17' C21' -22.6(11) . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C12' C11' C16' C17' -168.1(10) . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C14' C15' C16' C17' 166.3(12) . . . . ?
C15' C16' C17' C18' 58.8(16) . . . . ?
C15' C16' C17' C21' 170.3(8) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C16' C17' C18' C19' 69(2) . . . . ?
C16' C17' C21' N1 8.5(11) . . . . ?
C16' C17' C21' C20' -100.2(11) . . . . ?
C17' C18' C19' C20' 45(2) . . . . ?
C18' C17' C21' N1 126.2(13) . . . . ?
C18' C17' C21' C20' 17.5(16) . . . . ?
C18' C19' C20' C21' -34.5(16) . . . . ?
C19' C20' C21' N1 -100.2(11) . . . . ?
C19' C20' C21' C17' 10.1(14) . . . . ?
C21' N1 C8 C7 34.3(7) . . . . ?
C21' N1 C8 C9 -146.6(6) . . . . ?
C21' N1 C11 C12 135.7(6) . . . . ?
C21' N1 C11 C16 -39.6(6) . . . . ?
C21' N1 C21 C17 102.7(9) . . . . ?
C21' N1 C21 C20 -12.1(9) . . . . ?
C21' N1 C11' C12' 177.9(8) . . . . ?
C21' N1 C11' C16' -21.5(8) . . . . ?
C21' C17' C18' C19' -38(2) . . . . ?
C22 C2 C3 O2 -4.1(9) . . . . ?
C22 C2 C3 C4 175.4(5) . . . . ?
C22 C23 C24 C25 173.3(4) . . . . ?
C22 C23 C24 C35 53.7(5) . . . . ?
C22 C23 C24 C36 -70.8(5) . . . . ?
C23 N2 C34 C25 -0.8(4) . . . . ?
C23 N2 C34 C33 178.8(3) . . . . ?
C23 N2 C37 C38 -87.7(4) . . . . ?
C23 C24 C25 C26 -178.0(4) . . . . ?
C23 C24 C25 C34 2.4(4) . . . . ?
C24 C25 C26 C27 1.2(6) . . . . ?
C24 C25 C26 C31 -178.9(3) . . . . ?
C24 C25 C34 N2 -1.2(4) . . . . ?
C24 C25 C34 C33 179.2(3) . . . . ?
C25 C26 C27 C28 178.7(4) . . . . ?
C25 C26 C31 C30 -179.3(3) . . . . ?
C25 C26 C31 C32 -0.7(5) . . . . ?
C26 C25 C34 N2 179.2(3) . . . . ?
C26 C25 C34 C33 -0.4(5) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C26 C31 C32 C33 0.7(5) . . . . ?
C27 C26 C31 C30 0.6(5) . . . . ?
C27 C26 C31 C32 179.2(3) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
C29 C30 C31 C26 0.4(5) . . . . ?
C29 C30 C31 C32 -178.1(3) . . . . ?
C30 C31 C32 C33 179.2(3) . . . . ?
C31 C26 C27 C28 -1.3(6) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C33 C34 N2 -179.2(3) . . . . ?
C32 C33 C34 C25 0.4(5) . . . . ?
C34 N2 C23 C22 -174.1(3) . . . . ?
C34 N2 C23 C24 2.5(4) . . . . ?
C34 N2 C37 C38 90.6(4) . . . . ?
C34 C25 C26 C27 -179.3(3) . . . . ?
C34 C25 C26 C31 0.6(5) . . . . ?
C35 C24 C25 C26 -60.3(5) . . . . ?
C35 C24 C25 C34 120.2(3) . . . . ?
C36 C24 C25 C26 65.8(5) . . . . ?
C36 C24 C25 C34 -113.7(3) . . . . ?
C37 N2 C23 C22 4.3(5) . . . . ?
C37 N2 C23 C24 -179.0(3) . . . . ?
C37 N2 C34 C25 -179.4(3) . . . . ?
C37 N2 C34 C33 0.3(5) . . . . ?
C37 C38 C39 C40 176.0(4) . . . . ?

_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.948
_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 981604'
