# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_RC
_database_code_depnum_ccdc_archive 'CCDC 1061781'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H27 N3 O2, C H Cl3'
_chemical_formula_sum            'C42 H28 Cl3 N3 O2'
_chemical_formula_weight         713.02

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P bc n '

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

_cell_length_a                   23.9800(7)
_cell_length_b                   17.7382(6)
_cell_length_c                   8.0277(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3414.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6074
_exptl_absorpt_correction_T_max  0.6074
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10101
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         73.94
_reflns_number_total             3380
_reflns_number_gt                2045
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0931P)²+1.5349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00042(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3380
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2073
_refine_ls_wR_factor_gt          0.1743
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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
Cl1 Cl 0.44600(10) 0.37142(13) 0.3299(3) 0.1719(10) Uani 1 1 d . . .
N1 N 0.5000 -0.3283(2) 0.2500 0.0615(12) Uani 1 2 d S . .
C1 C 0.5000 -0.4109(3) 0.2500 0.0795(19) Uani 1 2 d S . .
H1A H 0.5071 -0.4290 0.3607 0.119 Uiso 0.50 1 calc PR . .
H1B H 0.5286 -0.4290 0.1763 0.119 Uiso 0.50 1 calc PR . .
H1C H 0.4644 -0.4290 0.2129 0.119 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.5000 0.23340(15) 0.2500 0.1889(18) Uani 1 2 d S . .
C2 C 0.45368(14) -0.28459(19) 0.2758(5) 0.0547(9) Uani 1 1 d . . .
C3 C 0.47232(12) -0.20312(17) 0.2636(4) 0.0431(7) Uani 1 1 d . . .
C4 C 0.43145(12) -0.14243(17) 0.2880(4) 0.0419(7) Uani 1 1 d . . .
C5 C 0.37718(13) -0.15139(18) 0.2287(4) 0.0452(8) Uani 1 1 d . . .
H5 H 0.3677 -0.1947 0.1700 0.054 Uiso 1 1 calc R . .
C6 C 0.33721(12) -0.09631(18) 0.2565(4) 0.0463(8) Uani 1 1 d . . .
H6 H 0.3013 -0.1026 0.2147 0.056 Uiso 1 1 calc R . .
C7 C 0.35043(12) -0.03218(17) 0.3459(4) 0.0410(7) Uani 1 1 d . . .
C8 C 0.40433(12) -0.02181(18) 0.4052(4) 0.0468(8) Uani 1 1 d . . .
H8 H 0.4136 0.0216 0.4641 0.056 Uiso 1 1 calc R . .
C9 C 0.44428(12) -0.07691(18) 0.3756(4) 0.0478(8) Uani 1 1 d . . .
H9 H 0.4804 -0.0699 0.4152 0.057 Uiso 1 1 calc R . .
C10 C 0.25556(11) 0.00593(19) 0.4431(4) 0.0427(7) Uani 1 1 d . . .
C11 C 0.23400(13) -0.0626(2) 0.4978(4) 0.0501(8) Uani 1 1 d . . .
H11 H 0.2547 -0.1069 0.4928 0.060 Uiso 1 1 calc R . .
C12 C 0.18006(13) -0.0613(2) 0.5600(5) 0.0566(9) Uani 1 1 d . . .
H12 H 0.1641 -0.1061 0.5968 0.068 Uiso 1 1 calc R . .
C13 C 0.14916(13) 0.0047(2) 0.5691(5) 0.0606(10) Uani 1 1 d . . .
H13 H 0.1131 0.0033 0.6113 0.073 Uiso 1 1 calc R . .
C14 C 0.17107(13) 0.0723(2) 0.5168(5) 0.0543(9) Uani 1 1 d . . .
H14 H 0.1503 0.1164 0.5243 0.065 Uiso 1 1 calc R . .
C15 C 0.22498(12) 0.07344(19) 0.4522(4) 0.0455(8) Uani 1 1 d . . .
C16 C 0.26008(13) 0.13237(18) 0.3851(4) 0.0459(8) Uani 1 1 d . . .
C17 C 0.25171(15) 0.2089(2) 0.3541(5) 0.0572(9) Uani 1 1 d . . .
H17 H 0.2186 0.2323 0.3849 0.069 Uiso 1 1 calc R . .
C18 C 0.29336(17) 0.2489(2) 0.2772(5) 0.0678(11) Uani 1 1 d . . .
H18 H 0.2883 0.3000 0.2557 0.081 Uiso 1 1 calc R . .
C19 C 0.34299(17) 0.2143(2) 0.2312(5) 0.0652(10) Uani 1 1 d . . .
H19 H 0.3704 0.2428 0.1789 0.078 Uiso 1 1 calc R . .
C20 C 0.35260(14) 0.13909(19) 0.2608(5) 0.0535(9) Uani 1 1 d . . .
H20 H 0.3858 0.1162 0.2291 0.064 Uiso 1 1 calc R . .
C21 C 0.31060(12) 0.09863(17) 0.3401(4) 0.0444(7) Uani 1 1 d . . .
C22 C 0.4834(6) 0.3263(7) 0.2101(18) 0.100(4) Uani 0.50 1 d P . .
O1 O 0.40772(11) -0.30822(15) 0.3065(4) 0.0780(9) Uani 1 1 d . . .
N2 N 0.30834(10) 0.02180(14) 0.3772(3) 0.0442(7) Uani 1 1 d . . .
H4 H 0.501(5) 0.310(8) 0.122(17) 0.15(6) Uiso 0.50 1 d P . .


_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
Cl1 C22 1.539(15) . ?
Cl1 C22 1.900(14) 4_655 ?
N1 C2 1.371(4) 4_655 ?
N1 C2 1.371(4) . ?
N1 C1 1.465(6) . ?
Cl2 C22 1.725(13) . ?
Cl2 C22 1.725(13) 4_655 ?
C2 O1 1.205(4) . ?
C2 C3 1.516(4) . ?
C3 C3 1.345(6) 4_655 ?
C3 C4 1.469(4) . ?
C4 C9 1.393(4) . ?
C4 C5 1.395(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.390(4) . ?
C7 N2 1.414(4) . ?
C8 C9 1.389(4) . ?
C10 C11 1.393(4) . ?
C10 N2 1.400(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.388(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.393(4) . ?
C15 C16 1.446(5) . ?
C16 C17 1.394(5) . ?
C16 C21 1.399(4) . ?
C17 C18 1.372(5) . ?
C18 C19 1.390(5) . ?
C19 C20 1.375(5) . ?
C20 C21 1.391(4) . ?
C21 N2 1.396(4) . ?
C22 C22 1.02(2) 4_655 ?
C22 Cl1 1.900(14) 4_655 ?

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
C22 Cl1 C22 32.5(8) . 4_655 ?
C2 N1 C2 111.0(4) 4_655 . ?
C2 N1 C1 124.5(2) 4_655 . ?
C2 N1 C1 124.5(2) . . ?
C22 Cl2 C22 34.5(7) . 4_655 ?
O1 C2 N1 125.1(3) . . ?
O1 C2 C3 127.9(3) . . ?
N1 C2 C3 106.9(3) . . ?
C3 C3 C4 132.84(16) 4_655 . ?
C3 C3 C2 107.54(17) 4_655 . ?
C4 C3 C2 119.6(3) . . ?
C9 C4 C5 118.3(3) . . ?
C9 C4 C3 122.1(3) . . ?
C5 C4 C3 119.6(3) . . ?
C6 C5 C4 120.7(3) . . ?
C7 C6 C5 120.3(3) . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 N2 119.1(3) . . ?
C8 C7 N2 120.9(3) . . ?
C9 C8 C7 119.3(3) . . ?
C8 C9 C4 121.4(3) . . ?
C11 C10 N2 129.1(3) . . ?
C11 C10 C15 122.3(3) . . ?
N2 C10 C15 108.7(3) . . ?
C12 C11 C10 116.4(3) . . ?
C11 C12 C13 122.1(3) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 C15 118.8(3) . . ?
C14 C15 C10 119.4(3) . . ?
C14 C15 C16 133.6(3) . . ?
C10 C15 C16 107.0(3) . . ?
C17 C16 C21 119.7(3) . . ?
C17 C16 C15 133.3(3) . . ?
C21 C16 C15 106.9(3) . . ?
C18 C17 C16 118.7(3) . . ?
C17 C18 C19 120.9(4) . . ?
C20 C19 C18 121.8(4) . . ?
C19 C20 C21 117.3(3) . . ?
C20 C21 N2 129.0(3) . . ?
C20 C21 C16 121.6(3) . . ?
N2 C21 C16 109.2(3) . . ?
C22 C22 Cl1 93.6(16) 4_655 . ?
C22 C22 Cl2 72.8(4) 4_655 . ?
Cl1 C22 Cl2 121.0(9) . . ?
C22 C22 Cl1 53.9(13) 4_655 4_655 ?
Cl1 C22 Cl1 113.9(7) . 4_655 ?
Cl2 C22 Cl1 103.2(7) . 4_655 ?
C21 N2 C10 108.2(2) . . ?
C21 N2 C7 126.6(2) . . ?
C10 N2 C7 125.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        73.94
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_YC1
_database_code_depnum_ccdc_archive 'CCDC 1061782'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H27 N3 O2, C H Cl3'
_chemical_formula_sum            'C42 H28 Cl3 N3 O2'
_chemical_formula_weight         713.02

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'
Cl Cl 0.3639 0.7018 '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                   9.0205(3)
_cell_length_b                   10.9629(3)
_cell_length_c                   17.9974(6)
_cell_angle_alpha                78.085(3)
_cell_angle_beta                 82.277(3)
_cell_angle_gamma                80.414(3)
_cell_volume                     1707.87(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    284(2)
_cell_measurement_reflns_used    10251
_cell_measurement_theta_min      4.1450
_cell_measurement_theta_max      73.8420
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    2.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4905
_exptl_absorpt_correction_T_max  0.7693
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      284(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19354
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         73.94
_reflns_number_total             6760
_reflns_number_gt                5751
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6760
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1440
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.57311(8) 0.36533(5) 0.45513(3) 0.07649(19) Uani 1 1 d . . .
O1 O 0.56419(17) -0.23266(11) 0.37032(7) 0.0533(3) Uani 1 1 d . . .
N1 N 0.62674(18) -0.13591(13) 0.24653(8) 0.0474(3) Uani 1 1 d . . .
C1 C 0.5518(2) -0.14191(15) 0.31879(8) 0.0413(3) Uani 1 1 d . . .
Cl2 Cl 0.56345(8) 0.43852(7) 0.29253(4) 0.0799(2) Uani 1 1 d . . .
O2 O 0.6303(2) 0.00879(13) 0.13487(7) 0.0626(4) Uani 1 1 d . . .
N2 N 0.11749(17) 0.08519(13) 0.59609(8) 0.0459(3) Uani 1 1 d . . .
C2 C 0.7366(2) -0.23604(18) 0.22166(11) 0.0566(4) Uani 1 1 d . . .
H2A H 0.8021 -0.2720 0.2609 0.085 Uiso 1 1 calc R . .
H2B H 0.7955 -0.2023 0.1758 0.085 Uiso 1 1 calc R . .
H2C H 0.6849 -0.3000 0.2119 0.085 Uiso 1 1 calc R . .
Cl3 Cl 0.82750(8) 0.46138(9) 0.35984(5) 0.0984(3) Uani 1 1 d . . .
N3 N 0.18667(16) 0.54446(13) 0.12421(8) 0.0454(3) Uani 1 1 d . . .
C3 C 0.5857(2) -0.02034(16) 0.20154(9) 0.0446(3) Uani 1 1 d . . .
C4 C 0.47417(18) 0.05681(14) 0.25052(8) 0.0396(3) Uani 1 1 d . . .
C5 C 0.45554(18) -0.01641(14) 0.32069(8) 0.0382(3) Uani 1 1 d . . .
C6 C 0.36856(17) 0.00994(13) 0.39193(8) 0.0370(3) Uani 1 1 d . . .
C7 C 0.27912(18) -0.07617(14) 0.43592(9) 0.0404(3) Uani 1 1 d . . .
H7 H 0.2756 -0.1512 0.4202 0.049 Uiso 1 1 calc R . .
C8 C 0.19538(19) -0.05115(14) 0.50284(9) 0.0414(3) Uani 1 1 d . . .
H8 H 0.1338 -0.1081 0.5310 0.050 Uiso 1 1 calc R . .
C9 C 0.20333(18) 0.05903(15) 0.52786(9) 0.0398(3) Uani 1 1 d . . .
C10 C 0.2963(2) 0.14370(15) 0.48573(9) 0.0446(3) Uani 1 1 d . . .
H10 H 0.3045 0.2162 0.5032 0.053 Uiso 1 1 calc R . .
C11 C 0.3761(2) 0.12015(15) 0.41799(9) 0.0436(3) Uani 1 1 d . . .
H11 H 0.4357 0.1783 0.3893 0.052 Uiso 1 1 calc R . .
C12 C 0.40149(18) 0.18386(15) 0.21985(8) 0.0401(3) Uani 1 1 d . . .
C13 C 0.2561(2) 0.23045(16) 0.24890(9) 0.0464(4) Uani 1 1 d . . .
H13 H 0.2050 0.1804 0.2889 0.056 Uiso 1 1 calc R . .
C14 C 0.1870(2) 0.34977(17) 0.21908(10) 0.0483(4) Uani 1 1 d . . .
H14 H 0.0912 0.3799 0.2399 0.058 Uiso 1 1 calc R . .
C15 C 0.26067(18) 0.42497(15) 0.15785(9) 0.0423(3) Uani 1 1 d . . .
C16 C 0.40489(19) 0.37980(16) 0.12838(9) 0.0440(3) Uani 1 1 d . . .
H16 H 0.4549 0.4298 0.0879 0.053 Uiso 1 1 calc R . .
C17 C 0.47504(19) 0.26114(15) 0.15862(9) 0.0427(3) Uani 1 1 d . . .
H17 H 0.5717 0.2322 0.1383 0.051 Uiso 1 1 calc R . .
C18 C 0.1085(2) 0.00236(17) 0.66654(9) 0.0466(4) Uani 1 1 d . . .
C19 C 0.1849(2) -0.11821(18) 0.68758(10) 0.0522(4) Uani 1 1 d . . .
H19 H 0.2516 -0.1573 0.6526 0.063 Uiso 1 1 calc R . .
C20 C 0.1578(3) -0.1781(2) 0.76307(11) 0.0646(5) Uani 1 1 d . . .
H20 H 0.2072 -0.2591 0.7788 0.078 Uiso 1 1 calc R . .
C21 C 0.0584(3) -0.1200(3) 0.81561(12) 0.0749(7) Uani 1 1 d . . .
H21 H 0.0426 -0.1626 0.8657 0.090 Uiso 1 1 calc R . .
C22 C -0.0163(3) -0.0012(3) 0.79466(12) 0.0727(6) Uani 1 1 d . . .
H22 H -0.0824 0.0370 0.8302 0.087 Uiso 1 1 calc R . .
C23 C 0.0077(2) 0.0629(2) 0.71883(11) 0.0552(4) Uani 1 1 d . . .
C24 C -0.0470(2) 0.1859(2) 0.67890(12) 0.0573(5) Uani 1 1 d . . .
C25 C -0.1499(3) 0.2864(3) 0.69980(17) 0.0791(7) Uani 1 1 d . . .
H25 H -0.1955 0.2813 0.7496 0.095 Uiso 1 1 calc R . .
C26 C -0.1829(3) 0.3931(3) 0.6458(2) 0.0868(8) Uani 1 1 d . . .
H26 H -0.2502 0.4607 0.6596 0.104 Uiso 1 1 calc R . .
C27 C -0.1164(3) 0.4010(2) 0.57045(17) 0.0739(6) Uani 1 1 d . . .
H27 H -0.1419 0.4733 0.5346 0.089 Uiso 1 1 calc R . .
C28 C -0.0136(2) 0.30379(18) 0.54828(13) 0.0588(5) Uani 1 1 d . . .
H28 H 0.0303 0.3093 0.4981 0.071 Uiso 1 1 calc R . .
C29 C 0.0222(2) 0.19716(17) 0.60337(11) 0.0488(4) Uani 1 1 d . . .
C30 C 0.04366(18) 0.56642(16) 0.09736(9) 0.0442(3) Uani 1 1 d . . .
C31 C -0.0606(2) 0.4840(2) 0.10347(12) 0.0562(4) Uani 1 1 d . . .
H31 H -0.0431 0.4014 0.1299 0.067 Uiso 1 1 calc R . .
C32 C -0.1922(2) 0.5298(2) 0.06850(13) 0.0638(5) Uani 1 1 d . . .
H32 H -0.2643 0.4769 0.0716 0.077 Uiso 1 1 calc R . .
C33 C -0.2186(2) 0.6537(2) 0.02886(12) 0.0626(5) Uani 1 1 d . . .
H33 H -0.3080 0.6820 0.0063 0.075 Uiso 1 1 calc R . .
C34 C -0.1149(2) 0.7341(2) 0.02269(10) 0.0540(4) Uani 1 1 d . . .
H34 H -0.1333 0.8165 -0.0039 0.065 Uiso 1 1 calc R . .
C35 C 0.01937(19) 0.69082(16) 0.05696(9) 0.0437(3) Uani 1 1 d . . .
C36 C 0.15135(18) 0.74707(15) 0.05882(8) 0.0422(3) Uani 1 1 d . . .
C37 C 0.1922(2) 0.86658(17) 0.02956(10) 0.0518(4) Uani 1 1 d . . .
H37 H 0.1282 0.9276 0.0003 0.062 Uiso 1 1 calc R . .
C38 C 0.3279(2) 0.89302(18) 0.04444(11) 0.0561(4) Uani 1 1 d . . .
H38 H 0.3551 0.9728 0.0258 0.067 Uiso 1 1 calc R . .
C39 C 0.4251(2) 0.80123(18) 0.08730(11) 0.0529(4) Uani 1 1 d . . .
H39 H 0.5158 0.8213 0.0973 0.063 Uiso 1 1 calc R . .
C40 C 0.3900(2) 0.68112(17) 0.11532(10) 0.0482(4) Uani 1 1 d . . .
H40 H 0.4562 0.6200 0.1431 0.058 Uiso 1 1 calc R . .
C41 C 0.25204(18) 0.65463(15) 0.10062(8) 0.0411(3) Uani 1 1 d . . .
C42 C 0.6304(3) 0.47093(18) 0.37306(13) 0.0600(5) Uani 1 1 d . . .
H42 H 0.5868 0.5567 0.3793 0.072 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
Cl1 C42 1.754(2) . ?
O1 C1 1.213(2) . ?
N1 C1 1.377(2) . ?
N1 C3 1.378(2) . ?
N1 C2 1.452(2) . ?
C1 C5 1.504(2) . ?
Cl2 C42 1.764(2) . ?
O2 C3 1.208(2) . ?
N2 C29 1.395(2) . ?
N2 C18 1.400(2) . ?
N2 C9 1.4163(19) . ?
Cl3 C42 1.750(2) . ?
N3 C41 1.395(2) . ?
N3 C30 1.404(2) . ?
N3 C15 1.421(2) . ?
C3 C4 1.513(2) . ?
C4 C5 1.355(2) . ?
C4 C12 1.466(2) . ?
C5 C6 1.4662(19) . ?
C6 C7 1.394(2) . ?
C6 C11 1.398(2) . ?
C7 C8 1.385(2) . ?
C8 C9 1.389(2) . ?
C9 C10 1.392(2) . ?
C10 C11 1.380(2) . ?
C12 C13 1.399(2) . ?
C12 C17 1.406(2) . ?
C13 C14 1.384(2) . ?
C14 C15 1.395(2) . ?
C15 C16 1.388(2) . ?
C16 C17 1.384(2) . ?
C18 C19 1.388(3) . ?
C18 C23 1.407(2) . ?
C19 C20 1.390(3) . ?
C20 C21 1.391(3) . ?
C21 C22 1.366(4) . ?
C22 C23 1.407(3) . ?
C23 C24 1.432(3) . ?
C24 C25 1.398(3) . ?
C24 C29 1.408(3) . ?
C25 C26 1.376(4) . ?
C26 C27 1.399(4) . ?
C27 C28 1.379(3) . ?
C28 C29 1.391(3) . ?
C30 C31 1.389(3) . ?
C30 C35 1.404(2) . ?
C31 C32 1.389(3) . ?
C32 C33 1.395(4) . ?
C33 C34 1.368(3) . ?
C34 C35 1.400(2) . ?
C35 C36 1.436(2) . ?
C36 C37 1.397(2) . ?
C36 C41 1.407(2) . ?
C37 C38 1.376(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.382(3) . ?
C40 C41 1.394(2) . ?

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 C3 110.49(13) . . ?
C1 N1 C2 124.83(14) . . ?
C3 N1 C2 124.66(14) . . ?
O1 C1 N1 125.16(15) . . ?
O1 C1 C5 127.71(14) . . ?
N1 C1 C5 107.13(13) . . ?
C29 N2 C18 108.40(14) . . ?
C29 N2 C9 125.31(15) . . ?
C18 N2 C9 126.24(14) . . ?
C41 N3 C30 108.05(13) . . ?
C41 N3 C15 125.99(13) . . ?
C30 N3 C15 125.15(14) . . ?
O2 C3 N1 124.43(16) . . ?
O2 C3 C4 128.23(16) . . ?
N1 C3 C4 107.32(13) . . ?
C5 C4 C12 130.87(15) . . ?
C5 C4 C3 106.96(14) . . ?
C12 C4 C3 122.10(13) . . ?
C4 C5 C6 131.49(14) . . ?
C4 C5 C1 108.09(13) . . ?
C6 C5 C1 120.35(13) . . ?
C7 C6 C11 118.67(14) . . ?
C7 C6 C5 120.42(13) . . ?
C11 C6 C5 120.89(13) . . ?
C8 C7 C6 120.68(14) . . ?
C7 C8 C9 120.01(14) . . ?
C8 C9 C10 119.79(14) . . ?
C8 C9 N2 120.19(14) . . ?
C10 C9 N2 120.01(14) . . ?
C11 C10 C9 119.99(14) . . ?
C10 C11 C6 120.79(14) . . ?
C13 C12 C17 118.08(14) . . ?
C13 C12 C4 121.31(14) . . ?
C17 C12 C4 120.58(14) . . ?
C14 C13 C12 121.15(15) . . ?
C13 C14 C15 120.16(16) . . ?
C16 C15 C14 119.27(15) . . ?
C16 C15 N3 120.37(14) . . ?
C14 C15 N3 120.32(15) . . ?
C17 C16 C15 120.73(14) . . ?
C16 C17 C12 120.59(15) . . ?
C19 C18 N2 129.45(15) . . ?
C19 C18 C23 122.03(17) . . ?
N2 C18 C23 108.48(17) . . ?
C18 C19 C20 117.26(18) . . ?
C21 C20 C19 121.6(2) . . ?
C22 C21 C20 120.9(2) . . ?
C21 C22 C23 119.4(2) . . ?
C22 C23 C18 118.8(2) . . ?
C22 C23 C24 133.93(19) . . ?
C18 C23 C24 107.25(16) . . ?
C25 C24 C29 119.1(2) . . ?
C25 C24 C23 133.6(2) . . ?
C29 C24 C23 107.29(16) . . ?
C26 C25 C24 119.3(2) . . ?
C25 C26 C27 120.7(2) . . ?
C28 C27 C26 121.3(2) . . ?
C27 C28 C29 117.9(2) . . ?
C28 C29 N2 129.64(17) . . ?
C28 C29 C24 121.67(18) . . ?
N2 C29 C24 108.58(17) . . ?
C31 C30 N3 129.37(16) . . ?
C31 C30 C35 121.96(16) . . ?
N3 C30 C35 108.60(15) . . ?
C30 C31 C32 117.3(2) . . ?
C31 C32 C33 121.4(2) . . ?
C34 C33 C32 121.00(18) . . ?
C33 C34 C35 119.14(19) . . ?
C34 C35 C30 119.25(17) . . ?
C34 C35 C36 133.30(17) . . ?
C30 C35 C36 107.42(14) . . ?
C37 C36 C41 119.45(16) . . ?
C37 C36 C35 133.66(16) . . ?
C41 C36 C35 106.89(14) . . ?
C38 C37 C36 119.33(17) . . ?
C37 C38 C39 120.52(17) . . ?
C40 C39 C38 121.59(18) . . ?
C39 C40 C41 117.85(16) . . ?
C40 C41 N3 129.69(15) . . ?
C40 C41 C36 121.22(15) . . ?
N3 C41 C36 109.05(14) . . ?
Cl3 C42 Cl1 110.77(12) . . ?
Cl3 C42 Cl2 110.18(13) . . ?
Cl1 C42 Cl2 109.87(11) . . ?

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
C3 N1 C1 O1 179.10(18) . . . . ?
C2 N1 C1 O1 -2.3(3) . . . . ?
C3 N1 C1 C5 -1.3(2) . . . . ?
C2 N1 C1 C5 177.22(17) . . . . ?
C1 N1 C3 O2 -177.32(18) . . . . ?
C2 N1 C3 O2 4.1(3) . . . . ?
C1 N1 C3 C4 0.94(19) . . . . ?
C2 N1 C3 C4 -177.62(17) . . . . ?
O2 C3 C4 C5 178.06(19) . . . . ?
N1 C3 C4 C5 -0.12(18) . . . . ?
O2 C3 C4 C12 0.9(3) . . . . ?
N1 C3 C4 C12 -177.28(15) . . . . ?
C12 C4 C5 C6 -7.0(3) . . . . ?
C3 C4 C5 C6 176.22(16) . . . . ?
C12 C4 C5 C1 176.15(16) . . . . ?
C3 C4 C5 C1 -0.67(18) . . . . ?
O1 C1 C5 C4 -179.20(18) . . . . ?
N1 C1 C5 C4 1.25(19) . . . . ?
O1 C1 C5 C6 3.5(3) . . . . ?
N1 C1 C5 C6 -176.05(14) . . . . ?
C4 C5 C6 C7 134.94(18) . . . . ?
C1 C5 C6 C7 -48.5(2) . . . . ?
C4 C5 C6 C11 -46.5(3) . . . . ?
C1 C5 C6 C11 130.05(17) . . . . ?
C11 C6 C7 C8 2.1(2) . . . . ?
C5 C6 C7 C8 -179.28(15) . . . . ?
C6 C7 C8 C9 -1.8(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 C9 N2 179.77(15) . . . . ?
C29 N2 C9 C8 -128.69(19) . . . . ?
C18 N2 C9 C8 48.5(2) . . . . ?
C29 N2 C9 C10 51.4(2) . . . . ?
C18 N2 C9 C10 -131.34(18) . . . . ?
C8 C9 C10 C11 2.2(3) . . . . ?
N2 C9 C10 C11 -177.93(16) . . . . ?
C9 C10 C11 C6 -1.9(3) . . . . ?
C7 C6 C11 C10 -0.3(3) . . . . ?
C5 C6 C11 C10 -178.85(16) . . . . ?
C5 C4 C12 C13 -27.3(3) . . . . ?
C3 C4 C12 C13 149.12(16) . . . . ?
C5 C4 C12 C17 154.53(17) . . . . ?
C3 C4 C12 C17 -29.1(2) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C4 C12 C13 C14 -179.07(16) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C13 C14 C15 N3 176.31(16) . . . . ?
C41 N3 C15 C16 -43.7(2) . . . . ?
C30 N3 C15 C16 124.79(18) . . . . ?
C41 N3 C15 C14 138.69(18) . . . . ?
C30 N3 C15 C14 -52.8(2) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
N3 C15 C16 C17 -177.06(15) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C4 C12 C17 C16 178.32(15) . . . . ?
C29 N2 C18 C19 -178.29(18) . . . . ?
C9 N2 C18 C19 4.1(3) . . . . ?
C29 N2 C18 C23 -0.5(2) . . . . ?
C9 N2 C18 C23 -178.06(16) . . . . ?
N2 C18 C19 C20 177.79(19) . . . . ?
C23 C18 C19 C20 0.2(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C22 C23 C18 0.0(3) . . . . ?
C21 C22 C23 C24 -178.1(2) . . . . ?
C19 C18 C23 C22 -0.1(3) . . . . ?
N2 C18 C23 C22 -178.17(18) . . . . ?
C19 C18 C23 C24 178.39(17) . . . . ?
N2 C18 C23 C24 0.4(2) . . . . ?
C22 C23 C24 C25 -3.2(4) . . . . ?
C18 C23 C24 C25 178.6(2) . . . . ?
C22 C23 C24 C29 178.1(2) . . . . ?
C18 C23 C24 C29 -0.1(2) . . . . ?
C29 C24 C25 C26 1.1(4) . . . . ?
C23 C24 C25 C26 -177.6(2) . . . . ?
C24 C25 C26 C27 0.9(4) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 N2 177.8(2) . . . . ?
C27 C28 C29 C24 2.0(3) . . . . ?
C18 N2 C29 C28 -175.78(19) . . . . ?
C9 N2 C29 C28 1.8(3) . . . . ?
C18 N2 C29 C24 0.4(2) . . . . ?
C9 N2 C29 C24 178.00(16) . . . . ?
C25 C24 C29 C28 -2.6(3) . . . . ?
C23 C24 C29 C28 176.38(17) . . . . ?
C25 C24 C29 N2 -179.09(19) . . . . ?
C23 C24 C29 N2 -0.1(2) . . . . ?
C41 N3 C30 C31 176.89(18) . . . . ?
C15 N3 C30 C31 6.7(3) . . . . ?
C41 N3 C30 C35 -0.11(18) . . . . ?
C15 N3 C30 C35 -170.33(15) . . . . ?
N3 C30 C31 C32 -177.36(18) . . . . ?
C35 C30 C31 C32 -0.7(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C32 C33 C34 0.4(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C30 -0.6(2) . . . . ?
C33 C34 C35 C36 177.00(17) . . . . ?
C31 C30 C35 C34 1.0(2) . . . . ?
N3 C30 C35 C34 178.28(15) . . . . ?
C31 C30 C35 C36 -177.14(16) . . . . ?
N3 C30 C35 C36 0.13(18) . . . . ?
C34 C35 C36 C37 2.7(3) . . . . ?
C30 C35 C36 C37 -179.53(17) . . . . ?
C34 C35 C36 C41 -177.88(17) . . . . ?
C30 C35 C36 C41 -0.10(17) . . . . ?
C41 C36 C37 C38 -2.2(2) . . . . ?
C35 C36 C37 C38 177.13(18) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C38 C39 C40 C41 -1.2(3) . . . . ?
C39 C40 C41 N3 -177.31(17) . . . . ?
C39 C40 C41 C36 -0.2(3) . . . . ?
C30 N3 C41 C40 177.46(17) . . . . ?
C15 N3 C41 C40 -12.4(3) . . . . ?
C30 N3 C41 C36 0.05(18) . . . . ?
C15 N3 C41 C36 170.16(15) . . . . ?
C37 C36 C41 C40 1.9(2) . . . . ?
C35 C36 C41 C40 -177.64(15) . . . . ?
C37 C36 C41 N3 179.56(14) . . . . ?
C35 C36 C41 N3 0.03(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        73.94
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_YC2
_database_code_depnum_ccdc_archive 'CCDC 1061783'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2015-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H27 N3 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C49 H43 N3 O4'
_chemical_formula_weight         737.86

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_cell_length_a                   26.2357(7)
_cell_length_b                   15.5476(3)
_cell_length_c                   19.4629(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.126(3)
_cell_angle_gamma                90.00
_cell_volume                     7586.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    11766
_cell_measurement_theta_min      3.6010
_cell_measurement_theta_max      73.8310
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8809
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5148
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22267
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.3448
_diffrn_reflns_theta_max         73.9617
_reflns_number_total             7523
_reflns_number_gt                6819
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0801P)²+15.0594P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7523
_refine_ls_number_parameters     506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_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 0.09729(5) 0.10890(7) 0.02789(7) 0.0189(3) Uani 1 1 d . . .
N1 N 0.12689(5) 0.24644(9) 0.01937(8) 0.0167(3) Uani 1 1 d . . .
C1 C 0.17287(7) 0.22650(12) -0.00502(10) 0.0216(4) Uani 1 1 d . . .
H1A H 0.2053 0.2285 0.0359 0.032 Uiso 1 1 calc R . .
H1B H 0.1755 0.2687 -0.0412 0.032 Uiso 1 1 calc R . .
H1C H 0.1687 0.1688 -0.0262 0.032 Uiso 1 1 calc R . .
O2 O 0.13409(5) 0.39403(8) 0.02569(7) 0.0214(3) Uani 1 1 d . . .
N2 N -0.11837(5) 0.05636(9) 0.12451(7) 0.0164(3) Uani 1 1 d . . .
C2 C 0.09240(6) 0.18604(10) 0.03286(8) 0.0149(3) Uani 1 1 d . . .
O3 O -0.13132(8) 0.32433(12) -0.08867(11) 0.0527(5) Uani 1 1 d . . .
N3 N -0.04154(6) 0.60225(9) 0.14119(8) 0.0206(3) Uani 1 1 d . . .
C3 C 0.05071(6) 0.23413(11) 0.05688(8) 0.0145(3) Uani 1 1 d . . .
O4 O 0.16696(6) 0.31393(11) 0.19158(9) 0.0393(4) Uani 1 1 d . . .
C4 C 0.06287(6) 0.31849(10) 0.05835(9) 0.0148(3) Uani 1 1 d . . .
C5 C 0.11185(6) 0.32818(11) 0.03384(9) 0.0165(3) Uani 1 1 d . . .
C6 C 0.00790(6) 0.18840(10) 0.07636(9) 0.0143(3) Uani 1 1 d . . .
C7 C -0.01324(6) 0.11223(10) 0.04029(9) 0.0148(3) Uani 1 1 d . . .
H7 H 0.0005 0.0906 0.0037 0.018 Uiso 1 1 calc R . .
C8 C -0.05387(6) 0.06813(10) 0.05727(9) 0.0156(3) Uani 1 1 d . . .
H8 H -0.0673 0.0162 0.0329 0.019 Uiso 1 1 calc R . .
C9 C -0.07502(6) 0.09983(10) 0.11014(9) 0.0153(3) Uani 1 1 d . . .
C10 C -0.05381(7) 0.17478(11) 0.14737(9) 0.0169(3) Uani 1 1 d . . .
H10 H -0.0676 0.1962 0.1840 0.020 Uiso 1 1 calc R . .
C11 C -0.01253(7) 0.21797(10) 0.13086(9) 0.0164(3) Uani 1 1 d . . .
H11 H 0.0020 0.2683 0.1570 0.020 Uiso 1 1 calc R . .
C12 C -0.16387(6) 0.02614(11) 0.07195(9) 0.0164(3) Uani 1 1 d . . .
C13 C -0.17780(7) 0.03254(12) -0.00282(9) 0.0199(4) Uani 1 1 d . . .
H13 H -0.1549 0.0601 -0.0259 0.024 Uiso 1 1 calc R . .
C14 C -0.22620(7) -0.00270(12) -0.04240(10) 0.0231(4) Uani 1 1 d . . .
H14 H -0.2364 0.0006 -0.0934 0.028 Uiso 1 1 calc R . .
C15 C -0.26039(7) -0.04295(12) -0.00897(10) 0.0240(4) Uani 1 1 d . . .
H15 H -0.2931 -0.0668 -0.0374 0.029 Uiso 1 1 calc R . .
C16 C -0.24670(7) -0.04811(12) 0.06533(10) 0.0218(4) Uani 1 1 d . . .
H16 H -0.2700 -0.0749 0.0881 0.026 Uiso 1 1 calc R . .
C17 C -0.19806(7) -0.01321(11) 0.10625(9) 0.0182(3) Uani 1 1 d . . .
C18 C -0.17241(7) -0.00693(11) 0.18275(9) 0.0193(4) Uani 1 1 d . . .
C19 C -0.18668(8) -0.03501(13) 0.24292(10) 0.0271(4) Uani 1 1 d . . .
H19 H -0.2197 -0.0633 0.2374 0.033 Uiso 1 1 calc R . .
C20 C -0.15162(9) -0.02077(14) 0.31055(11) 0.0315(5) Uani 1 1 d . . .
H20 H -0.1611 -0.0386 0.3519 0.038 Uiso 1 1 calc R . .
C21 C -0.10254(8) 0.01944(13) 0.31892(10) 0.0277(4) Uani 1 1 d . . .
H21 H -0.0789 0.0273 0.3659 0.033 Uiso 1 1 calc R . .
C22 C -0.08741(7) 0.04812(12) 0.26029(10) 0.0217(4) Uani 1 1 d . . .
H22 H -0.0539 0.0752 0.2663 0.026 Uiso 1 1 calc R . .
C23 C -0.12330(7) 0.03564(11) 0.19215(9) 0.0170(3) Uani 1 1 d . . .
C24 C 0.03627(6) 0.39406(10) 0.07721(9) 0.0152(3) Uani 1 1 d . . .
C25 C -0.01909(7) 0.40397(11) 0.04953(9) 0.0164(3) Uani 1 1 d . . .
H25 H -0.0394 0.3625 0.0170 0.020 Uiso 1 1 calc R . .
C26 C -0.04427(7) 0.47383(11) 0.06930(9) 0.0176(3) Uani 1 1 d . . .
H26 H -0.0817 0.4810 0.0496 0.021 Uiso 1 1 calc R . .
C27 C -0.01451(7) 0.53390(11) 0.11829(9) 0.0177(3) Uani 1 1 d . . .
C28 C 0.04070(7) 0.52601(11) 0.14468(9) 0.0186(3) Uani 1 1 d . . .
H28 H 0.0610 0.5676 0.1771 0.022 Uiso 1 1 calc R . .
C29 C 0.06582(7) 0.45706(11) 0.12325(9) 0.0176(3) Uani 1 1 d . . .
H29 H 0.1036 0.4525 0.1400 0.021 Uiso 1 1 calc R . .
C30 C -0.08696(7) 0.59272(12) 0.16379(9) 0.0217(4) Uani 1 1 d . . .
C31 C -0.11373(7) 0.51813(13) 0.17296(10) 0.0245(4) Uani 1 1 d . . .
H31 H -0.1029 0.4633 0.1609 0.029 Uiso 1 1 calc R . .
C32 C -0.15676(8) 0.52674(15) 0.20026(10) 0.0300(4) Uani 1 1 d . . .
H32 H -0.1756 0.4768 0.2069 0.036 Uiso 1 1 calc R . .
C33 C -0.17287(8) 0.60711(16) 0.21810(12) 0.0362(5) Uani 1 1 d . . .
H33 H -0.2025 0.6111 0.2365 0.043 Uiso 1 1 calc R . .
C34 C -0.14618(9) 0.68085(15) 0.20930(11) 0.0350(5) Uani 1 1 d . . .
H34 H -0.1572 0.7353 0.2218 0.042 Uiso 1 1 calc R . .
C35 C -0.10273(8) 0.67461(13) 0.18175(10) 0.0260(4) Uani 1 1 d . . .
C36 C -0.06552(8) 0.73611(12) 0.16825(9) 0.0253(4) Uani 1 1 d . . .
C37 C -0.06150(9) 0.82562(13) 0.17407(10) 0.0311(5) Uani 1 1 d . . .
H37 H -0.0869 0.8580 0.1894 0.037 Uiso 1 1 calc R . .
C38 C -0.01981(10) 0.86599(13) 0.15711(11) 0.0337(5) Uani 1 1 d . . .
H38 H -0.0166 0.9268 0.1608 0.040 Uiso 1 1 calc R . .
C39 C 0.01774(9) 0.81870(12) 0.13459(10) 0.0294(4) Uani 1 1 d . . .
H39 H 0.0463 0.8481 0.1240 0.035 Uiso 1 1 calc R . .
C40 C 0.01427(8) 0.72970(12) 0.12732(9) 0.0245(4) Uani 1 1 d . . .
H40 H 0.0395 0.6978 0.1114 0.029 Uiso 1 1 calc R . .
C41 C -0.02781(8) 0.68956(11) 0.14437(9) 0.0216(4) Uani 1 1 d . . .
C42 C -0.13858(11) 0.24298(16) -0.06006(15) 0.0455(6) Uani 1 1 d . . .
H42A H -0.1045 0.2225 -0.0267 0.055 Uiso 1 1 calc R . .
H42B H -0.1508 0.2004 -0.0993 0.055 Uiso 1 1 calc R . .
C43 C -0.18043(13) 0.25348(17) -0.02013(16) 0.0531(7) Uani 1 1 d . . .
H43A H -0.2160 0.2340 -0.0499 0.064 Uiso 1 1 calc R . .
H43B H -0.1703 0.2214 0.0259 0.064 Uiso 1 1 calc R . .
C44 C -0.17943(14) 0.34718(17) -0.00798(18) 0.0597(8) Uani 1 1 d . . .
H44A H -0.1521 0.3626 0.0374 0.072 Uiso 1 1 calc R . .
H44B H -0.2146 0.3680 -0.0060 0.072 Uiso 1 1 calc R . .
C45 C -0.16574(10) 0.38469(15) -0.07206(13) 0.0386(5) Uani 1 1 d . . .
H45A H -0.1983 0.3924 -0.1131 0.046 Uiso 1 1 calc R . .
H45B H -0.1478 0.4411 -0.0598 0.046 Uiso 1 1 calc R . .
C46 C 0.13959(9) 0.28757(16) 0.24155(12) 0.0385(5) Uani 1 1 d . . .
H46A H 0.1155 0.2386 0.2222 0.046 Uiso 1 1 calc R . .
H46B H 0.1183 0.3355 0.2522 0.046 Uiso 1 1 calc R . .
C47 C 0.18365(9) 0.26101(17) 0.30913(12) 0.0389(5) Uani 1 1 d . . .
H47A H 0.1967 0.3109 0.3411 0.047 Uiso 1 1 calc R . .
H47B H 0.1711 0.2159 0.3362 0.047 Uiso 1 1 calc R . .
C48 C 0.22588(13) 0.2274(3) 0.27879(16) 0.0759(12) Uani 1 1 d . . .
H48A H 0.2286 0.1640 0.2836 0.091 Uiso 1 1 calc R . .
H48B H 0.2610 0.2529 0.3040 0.091 Uiso 1 1 calc R . .
C49 C 0.20843(11) 0.2535(2) 0.19989(14) 0.0497(7) Uani 1 1 d . . .
H49A H 0.2386 0.2794 0.1864 0.060 Uiso 1 1 calc R . .
H49B H 0.1956 0.2027 0.1689 0.060 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 C2 1.213(2) . ?
N1 C2 1.382(2) . ?
N1 C5 1.384(2) . ?
N1 C1 1.454(2) . ?
O2 C5 1.212(2) . ?
N2 C23 1.398(2) . ?
N2 C12 1.405(2) . ?
N2 C9 1.420(2) . ?
C2 C3 1.508(2) . ?
O3 C45 1.404(3) . ?
O3 C42 1.417(3) . ?
N3 C30 1.394(2) . ?
N3 C41 1.401(2) . ?
N3 C27 1.420(2) . ?
C3 C4 1.348(2) . ?
C3 C6 1.470(2) . ?
O4 C49 1.411(3) . ?
O4 C46 1.429(3) . ?
C4 C24 1.467(2) . ?
C4 C5 1.504(2) . ?
C6 C11 1.399(2) . ?
C6 C7 1.405(2) . ?
C7 C8 1.387(2) . ?
C8 C9 1.395(2) . ?
C9 C10 1.398(2) . ?
C10 C11 1.390(2) . ?
C12 C13 1.396(2) . ?
C12 C17 1.406(2) . ?
C13 C14 1.389(2) . ?
C14 C15 1.401(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.400(2) . ?
C17 C18 1.445(2) . ?
C18 C19 1.400(2) . ?
C18 C23 1.412(2) . ?
C19 C20 1.384(3) . ?
C20 C21 1.397(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.396(2) . ?
C24 C29 1.398(2) . ?
C24 C25 1.401(2) . ?
C25 C26 1.383(2) . ?
C26 C27 1.397(2) . ?
C27 C28 1.392(2) . ?
C28 C29 1.386(2) . ?
C30 C31 1.394(3) . ?
C30 C35 1.414(3) . ?
C31 C32 1.389(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.399(3) . ?
C35 C36 1.445(3) . ?
C36 C37 1.398(3) . ?
C36 C41 1.410(3) . ?
C37 C38 1.383(3) . ?
C38 C39 1.399(3) . ?
C39 C40 1.391(3) . ?
C40 C41 1.391(3) . ?
C42 C43 1.529(4) . ?
C43 C44 1.475(4) . ?
C44 C45 1.513(4) . ?
C46 C47 1.530(3) . ?
C47 C48 1.495(4) . ?
C48 C49 1.523(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C5 110.09(13) . . ?
C2 N1 C1 124.73(14) . . ?
C5 N1 C1 125.16(14) . . ?
C23 N2 C12 108.32(13) . . ?
C23 N2 C9 126.65(14) . . ?
C12 N2 C9 125.03(14) . . ?
O1 C2 N1 124.49(15) . . ?
O1 C2 C3 128.18(15) . . ?
N1 C2 C3 107.29(14) . . ?
C45 O3 C42 109.64(19) . . ?
C30 N3 C41 108.76(15) . . ?
C30 N3 C27 124.87(15) . . ?
C41 N3 C27 126.37(16) . . ?
C4 C3 C6 131.22(15) . . ?
C4 C3 C2 107.46(14) . . ?
C6 C3 C2 121.27(14) . . ?
C49 O4 C46 104.84(18) . . ?
C3 C4 C24 131.09(15) . . ?
C3 C4 C5 108.04(14) . . ?
C24 C4 C5 120.85(14) . . ?
O2 C5 N1 124.89(15) . . ?
O2 C5 C4 127.99(16) . . ?
N1 C5 C4 107.09(14) . . ?
C11 C6 C7 118.21(15) . . ?
C11 C6 C3 121.92(15) . . ?
C7 C6 C3 119.86(14) . . ?
C8 C7 C6 121.05(15) . . ?
C7 C8 C9 120.12(15) . . ?
C8 C9 C10 119.51(15) . . ?
C8 C9 N2 119.53(14) . . ?
C10 C9 N2 120.95(15) . . ?
C11 C10 C9 120.07(15) . . ?
C10 C11 C6 120.99(15) . . ?
C13 C12 N2 129.86(15) . . ?
C13 C12 C17 121.22(15) . . ?
N2 C12 C17 108.89(14) . . ?
C14 C13 C12 117.77(16) . . ?
C13 C14 C15 121.61(17) . . ?
C16 C15 C14 120.38(16) . . ?
C15 C16 C17 118.95(16) . . ?
C16 C17 C12 120.05(16) . . ?
C16 C17 C18 133.03(16) . . ?
C12 C17 C18 106.92(15) . . ?
C19 C18 C23 119.76(17) . . ?
C19 C18 C17 133.04(17) . . ?
C23 C18 C17 107.19(15) . . ?
C20 C19 C18 118.64(18) . . ?
C19 C20 C21 120.94(18) . . ?
C22 C21 C20 121.67(18) . . ?
C21 C22 C23 117.41(17) . . ?
C22 C23 N2 129.74(16) . . ?
C22 C23 C18 121.54(16) . . ?
N2 C23 C18 108.67(15) . . ?
C29 C24 C25 119.07(15) . . ?
C29 C24 C4 120.44(15) . . ?
C25 C24 C4 120.49(15) . . ?
C26 C25 C24 120.35(15) . . ?
C25 C26 C27 119.87(15) . . ?
C28 C27 C26 120.29(15) . . ?
C28 C27 N3 120.76(15) . . ?
C26 C27 N3 118.95(15) . . ?
C29 C28 C27 119.51(15) . . ?
C28 C29 C24 120.79(15) . . ?
C31 C30 N3 129.66(17) . . ?
C31 C30 C35 121.48(17) . . ?
N3 C30 C35 108.77(17) . . ?
C32 C31 C30 117.76(19) . . ?
C31 C32 C33 121.4(2) . . ?
C34 C33 C32 120.74(19) . . ?
C33 C34 C35 119.4(2) . . ?
C34 C35 C30 119.2(2) . . ?
C34 C35 C36 133.99(19) . . ?
C30 C35 C36 106.76(16) . . ?
C37 C36 C41 119.6(2) . . ?
C37 C36 C35 133.08(19) . . ?
C41 C36 C35 107.30(16) . . ?
C38 C37 C36 118.60(19) . . ?
C37 C38 C39 121.04(18) . . ?
C40 C39 C38 121.6(2) . . ?
C41 C40 C39 117.05(18) . . ?
C40 C41 N3 129.51(17) . . ?
C40 C41 C36 122.10(17) . . ?
N3 C41 C36 108.39(17) . . ?
O3 C42 C43 107.70(19) . . ?
C44 C43 C42 101.9(2) . . ?
C43 C44 C45 104.2(2) . . ?
O3 C45 C44 104.9(2) . . ?
O4 C46 C47 104.99(18) . . ?
C48 C47 C46 102.4(2) . . ?
C47 C48 C49 105.5(2) . . ?
O4 C49 C48 106.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        73.95
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.058
