# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 182/1417

#===============================================================================
data_global
#===============================================================================
_audit_creation_date                2-06-99

# 1. SUBMISSION DETAILS

_publ_contact_author_name           # Name of author for correspondance
;
;
_publ_contact_author_address        # Address of author for correspondance
;
;
_publ_contact_author_phone         'xxxxxxxxxx'
_publ_contact_author_fax           'xxxxxxxxxx'
_publ_contact_author_email         xxx@xx.xx.xx

_publ_requested_journal            'Acta Crystallographica C'
_publ_contact_letter
;
     Please consider this CIF submission for publication as a new structure
     paper in Acta Crystallographica Section C. The figures, chemical
     structure diagram (scheme), Transfert of Copyright Agreement form and
     structure factors will be sent on receipt of your acknowledgement letter
;

_publ_requested_category            FM
#===============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?


_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?

_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

#===============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;

# The loop structure below should contain the names  and addresses of all
# authors, in the required order  of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_address
'Dupont Karl'          #<--'Last name, first name'
; Research School of Chemistry
 National Laboratory
 Ouchnock
 Islandia
;


# 4. TEXT

_publ_section_abstract
; ?
;

_publ_section_comment
; ?
;

_publ_section_exptl_prep
; ?
;


_publ_section_exptl_refinement
; ?
;


_publ_section_references
;


Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G.,
Spagna, R. &Viterbo, D. (1989).  SIR.  J. Appl. Cryst. 22, 389-393.

OpenMoleN, Interactive Intelligent Structure  solution (1997)
Nonius B.V., Delft, The Netherlands.

KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands.

Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326.

;

_publ_section_figure_captions
; ?
;

_publ_section_acknowledgements
; ?
;


#===============================================================================
 # If more than one structure is reported, sections 5-10 should be filled in
 # per structure. For each data set, replace the ? in the data_? line below
 # by a unique identifier.


data_st408

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common              ?
_chemical_formula_moiety           'C50 H36 N4'
_chemical_formula_structural       ?
_chemical_formula_analytical       ?
_chemical_formula_sum              'C50 H36 N4'
_chemical_formula_weight           692.87
_chemical_melting_point            ?
_chemical_compound_source          ?

 loop_
     _atom_type_symbol
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source
 C  ?  0.002  0.002 International_Tables_Vol_IV_Table_2.3.1
 H  ?  0.000  0.000 International_Tables_Vol_IV_Table_2.3.1
 N  ?  0.004  0.003 International_Tables_Vol_IV_Table_2.3.1


#=========================================================================
# 6. CRYSTAL DATA
_symmetry_cell_setting              monoclinic
_symmetry_space_group_name_H-M      'P 1 21/n 1'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
     _symmetry_equiv_pos_as_xyz
     'x,y,z'
     1/2-x,1/2+y,1/2-z
     -x,-y,-z
     1/2+x,1/2-y,1/2+z
_cell_length_a                     17.662(2)
_cell_length_b                     11.6074(7)
_cell_length_c                     20.335(2)
_cell_angle_alpha                  90
_cell_angle_beta                   112.669(4)
_cell_angle_gamma                  90
_cell_volume                       3846(1)
_cell_formula_units_Z              4
_cell_measurement_temperature      294
_cell_measurement_reflns_used      ?
_cell_measurement_theta_min        ?
_cell_measurement_theta_max        ?
_cell_special_details
;
Cell parameters refined using Scalepack part of DENZO
 Z. Otwinowski, W. Minor, 1997
;

_exptl_crystal_description         prism
_exptl_crystal_colour              'green'
_exptl_crystal_size_max            0.20
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.08
_exptl_crystal_density_meas        ?
_exptl_crystal_density_diffrn      1.20
_exptl_crystal_density_method      'none'

_exptl_crystal_F_000               1456
_exptl_absorpt_coefficient_mu      0.070
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min    ?
_exptl_absorpt_correction_T_max    ?
#===============================================================================

# 7. EXPERIMENTAL DATA

_diffrn_special_details
; ?
;

_diffrn_ambient_temperature        294
_diffrn_radiation_wavelength       0.71073
_diffrn_radiation_type             Mo-K\a

_diffrn_source                     xray_tube

_diffrn_radiation_monochromator    graphite
_diffrn_measurement_device_type    KappaCCD
_diffrn_measurement_method         '\p scans'

_diffrn_measurement_details
;
  29669 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  30. mm.
 Scan angle =  2.0 deg 1 scans of  200 sec per frame.
 Data collection was divided into  2 sets
 with the following starting angles and number of frames :

 Set 1 Theta =    5.90 Omega =  180.00 Kappa =    0.00   96 frames
 Set 2 Theta =   -5.49 Kappa =    0.00 Phi   =   55.39   29 frames
 Friedel pairs were not averaged. Internal R = 0.11
;

_diffrn_standards_number           ?
_diffrn_standards_interval_count   ?
_diffrn_standards_interval_time    ?
_diffrn_standards_decay_%          0

_diffrn_reflns_number              29669
_diffrn_reflns_av_R_equivalents    0
_diffrn_reflns_av_sigmaI/netI      0.333
_diffrn_reflns_limit_h_min         0
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_k_min         -15
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_l_min         -26
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_theta_min           2.5
_diffrn_reflns_theta_max           27.57

_reflns_number_total               15447
_reflns_number_gt                  4462
_reflns_threshold_expression       >3.0\s(I)

_computing_structure_solution      Direct_methods_(SIR,_Burla_et_al.,_1989)
_computing_structure_refinement    LSFM_OpenMoleN_(_1997)
_computing_molecular_graphics      ?
_computing_publication_material    CIFGEN_IN_OpenMoleN_(_1997)

#===============================================================================

# 8. REFINEMENT DATA


_refine_ls_structure_factor_coef   F
_refine_ls_matrix_type             full
_refine_ls_weighting_scheme        '4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_hydrogen_treatment      noref
_refine_ls_extinction_method       none
_refine_ls_extinction_expression   ?
_refine_ls_extinction_coef         ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_number_reflns           4462
_refine_ls_number_parameters       487
_refine_ls_number_restraints       0
_refine_ls_number_constraints      0
_refine_ls_R_factor_all            0.296
_refine_ls_R_factor_gt             0.072
_refine_ls_wR_factor_all           0.988
_refine_ls_wR_factor_ref           0.093
_refine_ls_goodness_of_fit_all     *****
_refine_ls_goodness_of_fit_ref     1.524
_refine_ls_shift/su_max            0.002
_refine_ls_shift/esd_mean          0.000
_refine_diff_density_max           1.619
_refine_diff_density_min           -0.416

#===============================================================================

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
C1  0.6909(2)  -0.0518(3)  0.2980(2)  0.054(2)  Uani  ? ?  C
C2  0.6293(3)  -0.0197(4)  0.2362(2)  0.074(3)  Uani  ? ?  C
C3  0.5576(3)  -0.0851(4)  0.2265(2)  0.069(3)  Uani  ? ?  C
C4  0.5768(2)  -0.1570(3)  0.2841(2)  0.057(2)  Uani  ? ?  C
C5  0.5245(2)  -0.2423(3)  0.2988(2)  0.057(2)  Uani  ? ?  C
C6  0.5246(2)  -0.2540(3)  0.3662(2)  0.056(2)  Uani  ? ?  C
C7  0.4970(2)  -0.3485(3)  0.3977(2)  0.063(2)  Uani  ? ?  C
C8  0.5152(2)  -0.3254(3)  0.4662(2)  0.066(2)  Uani  ? ?  C
C9  0.5544(2)  -0.2138(3)  0.4847(2)  0.053(2)  Uani  ? ?  C
C10  0.5792(2)  -0.1557(3)  0.5490(2)  0.049(2)  Uani  ? ?  C
C11  0.6177(2)  -0.0442(3)  0.5615(2)  0.045(2)  Uani  ? ?  C
C12  0.6254(2)  0.0271(3)  0.6223(2)  0.055(2)  Uani  ? ?  C
C13  0.6621(2)  0.1254(3)  0.6160(2)  0.055(2)  Uani  ? ?  C
C14  0.6786(2)  0.1156(3)  0.5524(2)  0.045(2)  Uani  ? ?  C
C15  0.7220(2)  0.1968(3)  0.5303(2)  0.050(2)  Uani  ? ?  C
C16  0.7481(2)  0.1844(3)  0.4725(2)  0.049(2)  Uani  ? ?  C
C17  0.7927(3)  0.2590(3)  0.4476(2)  0.066(2)  Uani  ? ?  C
C18  0.8063(2)  0.2063(3)  0.3915(2)  0.075(2)  Uani  ? ?  C
C19  0.7716(2)  0.0971(3)  0.3827(2)  0.057(2)  Uani  ? ?  C
C20  0.7720(2)  0.0048(3)  0.3309(2)  0.062(2)  Uani  ? ?  C
N21  0.6590(2)  -0.1370(2)  0.3300(2)  0.050(2)  Uani  ? ?  N
N22  0.5604(2)  -0.1746(2)  0.4228(2)  0.055(2)  Uani  ? ?  N
N23  0.6497(2)  0.0106(2)  0.5185(2)  0.046(2)  Uani  ? ?  N
N24  0.7357(2)  0.0846(2)  0.4314(2)  0.052(2)  Uani  ? ?  N
C25  0.4697(2)  -0.3128(3)  0.2393(2)  0.052(2)  Uani  ? ?  C
C26  0.4985(3)  -0.3600(4)  0.1901(2)  0.068(3)  Uani  ? ?  C
C27  0.4485(3)  -0.4278(4)  0.1342(2)  0.073(3)  Uani  ? ?  C
C28  0.3688(3)  -0.4496(4)  0.1255(2)  0.070(3)  Uani  ? ?  C
C29  0.3379(3)  -0.4032(4)  0.1722(3)  0.071(3)  Uani  ? ?  C
C30  0.3892(3)  -0.3355(3)  0.2303(2)  0.065(3)  Uani  ? ?  C
C31  0.5624(2)  -0.2138(3)  0.6070(2)  0.052(2)  Uani  ? ?  C
C32  0.4863(3)  -0.2191(5)  0.6086(2)  0.083(3)  Uani  ? ?  C
C33  0.4700(3)  -0.2854(5)  0.6592(3)  0.092(3)  Uani  ? ?  C
C34  0.5333(3)  -0.3459(4)  0.7089(2)  0.083(3)  Uani  ? ?  C
C35  0.6098(3)  -0.3384(4)  0.7092(3)  0.087(3)  Uani  ? ?  C
C36  0.6244(3)  -0.2730(4)  0.6599(2)  0.071(3)  Uani  ? ?  C
C37  0.7483(2)  0.3057(3)  0.5727(2)  0.055(2)  Uani  ? ?  C
C38  0.7005(3)  0.4035(4)  0.5546(3)  0.079(3)  Uani  ? ?  C
C39  0.7252(3)  0.5023(4)  0.5945(3)  0.105(4)  Uani  ? ?  C
C40  0.7987(3)  0.5059(4)  0.6535(3)  0.108(4)  Uani  ? ?  C
C41  0.8459(4)  0.4119(4)  0.6693(3)  0.098(4)  Uani  ? ?  C
C42  0.8220(3)  0.3139(4)  0.6292(3)  0.078(3)  Uani  ? ?  C
C43  0.8464(2)  -0.0769(3)  0.3581(2)  0.065(2)  Uani  ? ?  C
C44  0.8990(3)  -0.0840(4)  0.4296(3)  0.079(3)  Uani  ? ?  C
C45  0.9659(3)  -0.1599(4)  0.4529(3)  0.097(4)  Uani  ? ?  C
C46  0.9813(3)  -0.2283(4)  0.4045(3)  0.122(3)  Uani  ? ?  C
C47  0.9314(3)  -0.2223(4)  0.3336(3)  0.117(3)  Uani  ? ?  C
C48  0.8631(3)  -0.1467(4)  0.3094(3)  0.096(3)  Uani  ? ?  C
C49  0.7079(2)  -0.2264(3)  0.3769(2)  0.052(2)  Uani  ? ?  C
C50  0.7180(3)  -0.3275(3)  0.3476(2)  0.078(3)  Uani  ? ?  C
C51  0.7636(3)  -0.4150(4)  0.3914(3)  0.100(3)  Uani  ? ?  C
C52  0.7994(3)  -0.4013(4)  0.4635(3)  0.094(3)  Uani  ? ?  C
C53  0.7894(3)  -0.2987(3)  0.4941(3)  0.074(3)  Uani  ? ?  C
C54  0.7431(3)  -0.2120(3)  0.4491(2)  0.062(2)  Uani  ? ?  C
H1  0.6335  0.0376  0.2044  0.0983  Uiso  calc  C2  H
H2  0.5062  -0.0798  0.1875  0.0972  Uiso  calc  C3  H
H3  0.4704  -0.4161  0.3734  0.0796  Uiso  calc  C7  H
H4  0.5040  -0.3751  0.4985  0.0823  Uiso  calc  C8  H
H5  0.6078  0.0078  0.6596  0.0702  Uiso  calc  C12  H
H6  0.6748  0.1893  0.6476  0.0721  Uiso  calc  C13  H
H7  0.8110  0.3338  0.4658  0.0858  Uiso  calc  C17  H
H8  0.8343  0.2390  0.3643  0.0919  Uiso  calc  C18  H
H9  0.7805  0.0429  0.2930  0.0770  Uiso  calc  C20  H
H10  0.5534  -0.3454  0.1952  0.0899  Uiso  calc  C26  H
H11  0.4695  -0.4595  0.1016  0.0979  Uiso  calc  C27  H
H12  0.3350  -0.4967  0.0873  0.1004  Uiso  calc  C28  H
H13  0.2824  -0.4165  0.1656  0.0988  Uiso  calc  C29  H
H14  0.3682  -0.3053  0.2634  0.0852  Uiso  calc  C30  H
H15  0.4429  -0.1766  0.5745  0.1177  Uiso  calc  C32  H
H16  0.4162  -0.2886  0.6592  0.1410  Uiso  calc  C33  H
H17  0.5232  -0.3928  0.7430  0.1110  Uiso  calc  C34  H
H18  0.6536  -0.3792  0.7441  0.1104  Uiso  calc  C35  H
H19  0.6789  -0.2676  0.6618  0.0913  Uiso  calc  C36  H
H20  0.6501  0.4027  0.5142  0.1120  Uiso  calc  C38  H
H21  0.6915  0.5690  0.5815  0.1503  Uiso  calc  C39  H
H22  0.8150  0.5734  0.6820  0.1415  Uiso  calc  C40  H
H23  0.8970  0.4131  0.7090  0.1437  Uiso  calc  C41  H
H24  0.8577  0.2493  0.6410  0.1151  Uiso  calc  C42  H
H25  0.8892  -0.0362  0.4635  0.0996  Uiso  calc  C44  H
H26  1.0005  -0.1639  0.5020  0.1273  Uiso  calc  C45  H
H27  1.0264  -0.2800  0.4201  0.1477  Uiso  calc  C46  H
H28  0.9428  -0.2693  0.3002  0.1407  Uiso  calc  C47  H
H29  0.8288  -0.1435  0.2602  0.1159  Uiso  calc  C48  H
H30  0.6940  -0.3382  0.2974  0.1006  Uiso  calc  C50  H
H31  0.7700  -0.4859  0.3708  0.1351  Uiso  calc  C51  H
H32  0.8310  -0.4618  0.4927  0.1304  Uiso  calc  C52  H
H33  0.8134  -0.2878  0.5443  0.1055  Uiso  calc  C53  H
H34  0.7357  -0.1410  0.4692  0.0828  Uiso  calc  C54  H


loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
C1  0.058(2)  0.057(2)  0.048(2)  -0.013(2)  0.024(2)  0.000(2)  C
C2  0.084(3)  0.072(3)  0.068(3)  -0.014(2)  0.026(2)  0.019(2)  C
C3  0.070(3)  0.085(3)  0.056(3)  -0.007(3)  0.008(2)  0.012(3)  C
C4  0.066(2)  0.057(2)  0.048(2)  -0.010(2)  0.024(2)  -0.002(2)  C
C5  0.065(2)  0.058(2)  0.049(2)  -0.011(2)  0.026(2)  -0.009(2)  C
C6  0.052(2)  0.053(2)  0.065(2)  -0.010(2)  0.029(2)  -0.008(2)  C
C7  0.069(2)  0.056(2)  0.063(3)  -0.020(2)  0.031(2)  -0.007(2)  C
C8  0.074(2)  0.060(2)  0.064(2)  -0.015(2)  0.036(2)  0.003(2)  C
C9  0.051(2)  0.056(2)  0.052(2)  -0.008(2)  0.025(2)  0.004(2)  C
C10  0.052(2)  0.057(2)  0.041(2)  -0.002(2)  0.019(2)  0.004(2)  C
C11  0.043(2)  0.050(2)  0.041(2)  0.006(2)  0.014(2)  0.003(2)  C
C12  0.056(2)  0.064(2)  0.047(2)  0.005(2)  0.025(2)  -0.004(2)  C
C13  0.066(2)  0.047(2)  0.056(2)  -0.002(2)  0.025(2)  -0.007(2)  C
C14  0.049(2)  0.041(2)  0.047(2)  0.005(2)  0.020(2)  0.001(2)  C
C15  0.055(2)  0.043(2)  0.052(2)  0.007(2)  0.022(2)  0.001(2)  C
C16  0.054(2)  0.039(2)  0.056(2)  0.000(2)  0.021(2)  -0.001(2)  C
C17  0.082(3)  0.041(2)  0.086(3)  -0.011(2)  0.045(2)  -0.008(2)  C
C18  0.095(3)  0.048(2)  0.092(3)  -0.016(2)  0.062(2)  -0.003(2)  C
C19  0.066(2)  0.042(2)  0.067(2)  -0.007(2)  0.034(2)  -0.001(2)  C
C20  0.075(2)  0.055(2)  0.058(2)  -0.014(2)  0.036(2)  -0.005(2)  C
N21  0.054(2)  0.053(2)  0.042(2)  -0.010(1)  0.023(1)  0.001(2)  N
N22  0.061(2)  0.060(2)  0.046(2)  -0.012(2)  0.029(1)  -0.008(2)  N
N23  0.051(2)  0.043(2)  0.044(2)  -0.002(1)  0.019(1)  0.001(1)  N
N24  0.068(2)  0.044(2)  0.047(2)  -0.003(1)  0.032(1)  -0.003(1)  N
C25  0.056(2)  0.059(2)  0.044(2)  -0.012(2)  0.013(2)  -0.009(2)  C
C26  0.066(3)  0.085(3)  0.056(3)  -0.020(2)  0.023(2)  -0.018(2)  C
C27  0.088(3)  0.087(3)  0.051(3)  -0.010(3)  0.027(2)  -0.007(2)  C
C28  0.093(3)  0.068(3)  0.055(3)  -0.010(2)  0.011(2)  -0.000(2)  C
C29  0.059(3)  0.076(3)  0.080(3)  -0.014(2)  0.013(2)  0.007(3)  C
C30  0.063(2)  0.068(3)  0.066(3)  -0.009(2)  0.025(2)  -0.005(2)  C
C31  0.050(2)  0.059(2)  0.049(2)  -0.004(2)  0.017(2)  0.003(2)  C
C32  0.062(3)  0.147(4)  0.063(3)  0.005(3)  0.024(2)  0.044(3)  C
C33  0.063(3)  0.194(5)  0.065(3)  -0.018(3)  0.021(2)  0.040(3)  C
C34  0.108(3)  0.087(3)  0.060(3)  -0.032(2)  0.032(2)  0.011(2)  C
C35  0.108(3)  0.078(3)  0.078(3)  0.011(3)  0.046(2)  0.023(3)  C
C36  0.070(3)  0.070(3)  0.073(3)  0.004(2)  0.030(2)  0.014(2)  C
C37  0.060(2)  0.042(2)  0.064(2)  -0.003(2)  0.028(2)  -0.009(2)  C
C38  0.070(3)  0.056(2)  0.125(4)  0.003(2)  0.029(3)  -0.018(3)  C
C39  0.137(4)  0.048(3)  0.173(5)  0.007(3)  0.072(3)  -0.030(3)  C
C40  0.160(4)  0.074(3)  0.107(4)  -0.029(3)  0.067(3)  -0.033(3)  C
C41  0.129(5)  0.079(3)  0.092(4)  -0.012(3)  0.007(4)  -0.030(3)  C
C42  0.089(4)  0.064(3)  0.084(4)  0.001(3)  0.002(3)  -0.020(3)  C
C43  0.071(2)  0.058(2)  0.066(2)  -0.016(2)  0.045(2)  -0.009(2)  C
C44  0.074(3)  0.078(3)  0.085(3)  -0.001(2)  0.040(2)  -0.008(3)  C
C45  0.088(3)  0.112(4)  0.094(4)  0.012(3)  0.035(3)  0.010(3)  C
C46  0.127(3)  0.087(3)  0.166(4)  0.009(3)  0.099(2)  -0.010(3)  C
C47  0.140(3)  0.077(3)  0.151(3)  -0.011(3)  0.103(2)  -0.032(3)  C
C48  0.107(3)  0.080(3)  0.104(3)  -0.022(2)  0.068(2)  -0.026(3)  C
C49  0.063(2)  0.043(2)  0.053(2)  -0.006(2)  0.031(1)  0.004(2)  C
C50  0.113(3)  0.064(3)  0.064(3)  0.013(2)  0.044(2)  -0.004(2)  C
C51  0.164(4)  0.064(3)  0.095(3)  0.023(3)  0.063(3)  -0.005(3)  C
C52  0.143(4)  0.064(3)  0.090(4)  0.020(3)  0.042(3)  0.018(3)  C
C53  0.113(4)  0.055(2)  0.065(3)  0.005(3)  0.023(2)  0.005(2)  C
C54  0.083(3)  0.046(2)  0.061(3)  -0.003(2)  0.027(2)  -0.002(2)  C

# 10. MOLECULAR GEOMETRY



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1  C2  1.358(7)  . .  ?
C1  C20  1.481(7)  . .  ?
C1  N21  1.415(5)  . .  ?
C2  C3  1.424(7)  . .  ?
C3  C4  1.370(6)  . .  ?
C4  C5  1.462(6)  . .  ?
C4  N21  1.409(6)  . .  ?
C5  C6  1.378(6)  . .  ?
C5  C25  1.473(6)  . .  ?
C6  C7  1.446(6)  . .  ?
C6  N22  1.419(6)  . .  ?
C7  C8  1.331(6)  . .  ?
C8  C9  1.449(6)  . .  ?
C9  C10  1.384(6)  . .  ?
C9  N22  1.379(5)  . .  ?
C10  C11  1.439(6)  . .  ?
C10  C31  1.485(6)  . .  ?
C11  C12  1.450(6)  . .  ?
C11  N23  1.367(5)  . .  ?
C12  C13  1.343(6)  . .  ?
C13  C14  1.435(6)  . .  ?
C14  C15  1.395(6)  . .  ?
C14  N23  1.397(5)  . .  ?
C15  C16  1.425(6)  . .  ?
C15  C37  1.500(6)  . .  ?
C16  C17  1.392(6)  . .  ?
C16  N24  1.395(5)  . .  ?
C17  C18  1.394(6)  . .  ?
C18  C19  1.389(6)  . .  ?
C19  C20  1.504(6)  . .  ?
C19  N24  1.374(5)  . .  ?
C20  C43  1.541(7)  . .  ?
N21  C49  1.448(6)  . .  ?
C25  C26  1.397(6)  . .  ?
C25  C30  1.388(7)  . .  ?
C26  C27  1.386(7)  . .  ?
C27  C28  1.373(8)  . .  ?
C28  C29  1.374(7)  . .  ?
C29  C30  1.417(7)  . .  ?
C31  C32  1.359(7)  . .  ?
C31  C36  1.385(7)  . .  ?
C32  C33  1.400(8)  . .  ?
C33  C34  1.376(8)  . .  ?
C34  C35  1.351(8)  . .  ?
C35  C36  1.360(7)  . .  ?
C37  C38  1.378(7)  . .  ?
C37  C42  1.367(7)  . .  ?
C38  C39  1.375(8)  . .  ?
C39  C40  1.39(1)  . .  ?
C40  C41  1.335(9)  . .  ?
C41  C42  1.368(7)  . .  ?
C43  C44  1.395(7)  . .  ?
C43  C48  1.396(7)  . .  ?
C44  C45  1.402(8)  . .  ?
C45  C46  1.370(9)  . .  ?
C46  C47  1.37(1)  . .  ?
C47  C48  1.42(1)  . .  ?
C49  C50  1.359(6)  . .  ?
C49  C54  1.367(6)  . .  ?
C50  C51  1.386(8)  . .  ?
C51  C52  1.364(9)  . .  ?
C52  C53  1.386(7)  . .  ?
C53  C54  1.394(7)  . .  ?

loop_
     _geom_contact_atom_site_label_1
     _geom_contact_atom_site_label_2
     _geom_contact_distance
     _geom_contact_site_symmetry_1
     _geom_contact_site_symmetry_2
     _geom_contact_publ_flag
     ?   ?   ?   ?   ?   ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2  C1  C20  125.9(5)  .  .  .  ?
C2  C1  N21  107.4(4)  .  .  .  ?
C20  C1  N21  126.1(5)  .  .  .  ?
C1  C2  C3  109.5(5)  .  .  .  ?
C2  C3  C4  106.9(5)  .  .  .  ?
C3  C4  C5  128.2(5)  .  .  .  ?
C3  C4  N21  108.6(4)  .  .  .  ?
C5  C4  N21  123.1(4)  .  .  .  ?
C4  C5  C6  120.8(4)  .  .  .  ?
C4  C5  C25  118.5(4)  .  .  .  ?
C6  C5  C25  120.7(4)  .  .  .  ?
C5  C6  C7  130.1(5)  .  .  .  ?
C5  C6  N22  124.9(4)  .  .  .  ?
C7  C6  N22  104.7(4)  .  .  .  ?
C6  C7  C8  108.9(4)  .  .  .  ?
C7  C8  C9  110.5(4)  .  .  .  ?
C8  C9  C10  128.8(4)  .  .  .  ?
C8  C9  N22  104.8(4)  .  .  .  ?
C10  C9  N22  126.4(4)  .  .  .  ?
C9  C10  C11  124.2(4)  .  .  .  ?
C9  C10  C31  116.3(4)  .  .  .  ?
C11  C10  C31  119.6(4)  .  .  .  ?
C10  C11  C12  123.1(4)  .  .  .  ?
C10  C11  N23  126.1(4)  .  .  .  ?
C12  C11  N23  110.8(4)  .  .  .  ?
C11  C12  C13  107.0(4)  .  .  .  ?
C12  C13  C14  107.0(4)  .  .  .  ?
C13  C14  C15  124.4(4)  .  .  .  ?
C13  C14  N23  110.6(4)  .  .  .  ?
C15  C14  N23  124.9(4)  .  .  .  ?
C14  C15  C16  126.2(4)  .  .  .  ?
C14  C15  C37  118.1(4)  .  .  .  ?
C16  C15  C37  115.6(4)  .  .  .  ?
C15  C16  C17  130.2(4)  .  .  .  ?
C15  C16  N24  123.5(4)  .  .  .  ?
C17  C16  N24  106.2(4)  .  .  .  ?
C16  C17  C18  109.0(4)  .  .  .  ?
C17  C18  C19  107.4(4)  .  .  .  ?
C18  C19  C20  128.2(4)  .  .  .  ?
C18  C19  N24  107.9(4)  .  .  .  ?
C20  C19  N24  123.9(4)  .  .  .  ?
C1  C20  C19  111.6(4)  .  .  .  ?
C1  C20  C43  115.6(4)  .  .  .  ?
C19  C20  C43  114.9(5)  .  .  .  ?
C1  N21  C4  107.5(4)  .  .  .  ?
C1  N21  C49  124.1(4)  .  .  .  ?
C4  N21  C49  121.3(4)  .  .  .  ?
C6  N22  C9  111.0(4)  .  .  .  ?
C11  N23  C14  104.6(3)  .  .  .  ?
C16  N24  C19  109.5(3)  .  .  .  ?
C5  C25  C26  120.0(5)  .  .  .  ?
C5  C25  C30  122.0(5)  .  .  .  ?
C26  C25  C30  118.0(5)  .  .  .  ?
C25  C26  C27  121.1(5)  .  .  .  ?
C26  C27  C28  120.6(5)  .  .  .  ?
C27  C28  C29  119.9(5)  .  .  .  ?
C28  C29  C30  119.9(5)  .  .  .  ?
C25  C30  C29  120.5(5)  .  .  .  ?
C10  C31  C32  122.8(5)  .  .  .  ?
C10  C31  C36  120.1(5)  .  .  .  ?
C32  C31  C36  116.9(5)  .  .  .  ?
C31  C32  C33  121.9(6)  .  .  .  ?
C32  C33  C34  118.8(6)  .  .  .  ?
C33  C34  C35  119.9(5)  .  .  .  ?
C34  C35  C36  120.4(6)  .  .  .  ?
C31  C36  C35  122.0(5)  .  .  .  ?
C15  C37  C38  121.2(5)  .  .  .  ?
C15  C37  C42  121.7(4)  .  .  .  ?
C38  C37  C42  117.0(5)  .  .  .  ?
C37  C38  C39  120.5(6)  .  .  .  ?
C38  C39  C40  120.9(6)  .  .  .  ?
C39  C40  C41  118.2(7)  .  .  .  ?
C40  C41  C42  121.0(7)  .  .  .  ?
C37  C42  C41  122.3(6)  .  .  .  ?
C20  C43  C44  122.9(5)  .  .  .  ?
C20  C43  C48  119.2(6)  .  .  .  ?
C44  C43  C48  117.9(6)  .  .  .  ?
C43  C44  C45  121.6(6)  .  .  .  ?
C44  C45  C46  119.8(7)  .  .  .  ?
C45  C46  C47  120.0(7)  .  .  .  ?
C46  C47  C48  120.8(7)  .  .  .  ?
C43  C48  C47  119.9(7)  .  .  .  ?
N21  C49  C50  118.5(5)  .  .  .  ?
N21  C49  C54  121.8(4)  .  .  .  ?
C50  C49  C54  119.7(5)  .  .  .  ?
C49  C50  C51  119.5(5)  .  .  .  ?
C50  C51  C52  121.3(5)  .  .  .  ?
C51  C52  C53  119.8(6)  .  .  .  ?
C52  C53  C54  118.0(5)  .  .  .  ?
C49  C54  C53  121.7(5)  .  .  .  ?