Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2007

data_global
_audit_creation_method           'RAELSPUB and manual entry'

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Roger Bishop'
'Jason Ashmore'
'Donald C. Craig'
'Marcia Scudder'

_publ_contact_author_name        'Roger Bishop'
_publ_contact_author_address     
;
Chemistry
University of New South Wales
Sydney
New South Wales
2052
AUSTRALIA
;

_publ_contact_author_email       R.BISHOP@UNSW.EDU.AU

_publ_requested_journal          CrystEngComm

_publ_section_title              
;
The structural convergence of two aromatic inclusion
host families
;

_publ_section_references         
; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C.,
Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435.

Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray
Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974.

Johnson, C.K.,'ORTEP-II', Oak Ridge National Laboratory, Tennessee,
U.S.A., 1976.

Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement
Program, University of New South Wales, 1989.
;

data_DRB303
_database_code_depnum_ccdc_archive 'CCDC 660521'
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H26 N2'
_chemical_formula_sum            'C35 H26 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         474.6

# CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

_cell_length_a                   9.603(2)
_cell_length_b                   26.188(4)
_cell_length_c                   10.334(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.838(3)
_cell_angle_gamma                90
_cell_volume                     2445(1)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    150
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000.0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            23624
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             5822
_reflns_number_gt                4718
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_ref         0.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         4718
_refine_ls_number_parameters     267
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.005
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT 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_type_symbol
_atom_site_occupancy
N1 0.97304(15) 0.62040(5) 0.33148(14) 0.0242(3) Uani N 1.0
N2 0.38393(16) 0.55532(5) 0.32358(16) 0.0298(3) Uani N 1.0
C1 0.84515(18) 0.57876(6) 0.46622(17) 0.0254(3) Uani C 1.0
C2 0.85008(18) 0.61879(6) 0.36130(17) 0.0231(3) Uani C 1.0
C3 0.72850(17) 0.65280(6) 0.30418(16) 0.0228(3) Uani C 1.0
C4 0.59465(19) 0.65124(6) 0.35031(19) 0.0278(4) Uani C 1.0
C5 0.59315(18) 0.60648(6) 0.44631(18) 0.0261(3) Uani C 1.0
C6 0.52988(18) 0.55885(6) 0.36585(18) 0.0257(3) Uani C 1.0
C7 0.62373(18) 0.52158(6) 0.33827(17) 0.0243(3) Uani C 1.0
C8 0.79041(19) 0.52672(6) 0.39950(19) 0.0283(4) Uani C 1.0
C9 0.74893(19) 0.59713(6) 0.54662(18) 0.0275(4) Uani C 1.0
C10 0.98599(18) 0.65718(6) 0.24232(17) 0.0235(3) Uani C 1.0
C11 1.12150(19) 0.66025(6) 0.21520(18) 0.0282(4) Uani C 1.0
C12 1.14168(19) 0.69725(7) 0.13126(19) 0.0319(4) Uani C 1.0
C13 1.02777(22) 0.73251(7) 0.06662(19) 0.0335(4) Uani C 1.0
C14 0.89533(20) 0.73046(6) 0.08937(18) 0.0293(4) Uani C 1.0
C15 0.87154(17) 0.69262(6) 0.17887(16) 0.0241(3) Uani C 1.0
C16 0.73940(17) 0.68927(6) 0.21158(16) 0.0231(3) Uani C 1.0
C17 0.31854(19) 0.51380(7) 0.24767(19) 0.0299(4) Uani C 1.0
C18 0.16176(20) 0.50956(7) 0.20856(22) 0.0382(5) Uani C 1.0
C19 0.09077(22) 0.46850(8) 0.13285(23) 0.0440(5) Uani C 1.0
C20 0.17071(23) 0.43071(8) 0.09100(21) 0.0427(5) Uani C 1.0
C21 0.32233(22) 0.43364(7) 0.12818(19) 0.0358(4) Uani C 1.0
C22 0.40078(20) 0.47531(7) 0.20920(18) 0.0293(4) Uani C 1.0
C23 0.55828(19) 0.47987(6) 0.25743(17) 0.0267(4) Uani C 1.0
C24 0.61505(13) 0.72559(4) 0.14797(11) 0.0241(3) Uani C 1.0
C25 0.50578(14) 0.71421(4) 0.02266(13) 0.0275(3) Uani C 1.0
C26 0.38834(13) 0.74757(5) -0.03385(12) 0.0305(4) Uani C 1.0
C27 0.37868(14) 0.79242(5) 0.03372(12) 0.0304(4) Uani C 1.0
C28 0.48691(15) 0.80395(5) 0.15827(14) 0.0361(4) Uani C 1.0
C29 0.60470(14) 0.77079(5) 0.21546(12) 0.0330(4) Uani C 1.0
C30 0.65079(14) 0.44001(5) 0.22250(11) 0.0283(4) Uani C 1.0
C31 0.65267(14) 0.43549(5) 0.08864(13) 0.0340(3) Uani C 1.0
C32 0.74133(16) 0.39899(5) 0.05747(14) 0.0389(4) Uani C 1.0
C33 0.82866(15) 0.36674(5) 0.15900(13) 0.0370(5) Uani C 1.0
C34 0.82728(14) 0.37104(4) 0.29219(14) 0.0344(4) Uani C 1.0
C35 0.73892(14) 0.40745(5) 0.32421(12) 0.0306(3) Uani C 1.0
HC1 0.9481 0.5742 0.5324 0.025 Uani H 1.0
H1C4 0.5040 0.6487 0.2665 0.028 Uani H 1.0
H2C4 0.5918 0.6838 0.3999 0.028 Uani H 1.0
HC5 0.5287 0.6162 0.5007 0.026 Uani H 1.0
H1C8 0.8325 0.5211 0.3244 0.028 Uani H 1.0
H2C8 0.8280 0.4997 0.4714 0.028 Uani H 1.0
H1C9 0.7902 0.6296 0.5956 0.027 Uani H 1.0
H2C9 0.7460 0.5706 0.6152 0.027 Uani H 1.0
HC11 1.2022 0.6350 0.2582 0.028 Uani H 1.0
HC12 1.2383 0.6996 0.1149 0.032 Uani H 1.0
HC13 1.0440 0.7591 0.0038 0.034 Uani H 1.0
HC14 0.8153 0.7555 0.0432 0.029 Uani H 1.0
HC18 0.1038 0.5365 0.2364 0.038 Uani H 1.0
HC19 -0.0191 0.4653 0.1070 0.044 Uani H 1.0
HC20 0.1167 0.4014 0.0336 0.043 Uani H 1.0
HC21 0.3777 0.4064 0.0982 0.036 Uani H 1.0
HC25 0.5120 0.6819 -0.0267 0.036 Uani H 1.0
HC26 0.3104 0.7392 -0.1238 0.041 Uani H 1.0
HC27 0.2940 0.8164 -0.0072 0.035 Uani H 1.0
HC28 0.4802 0.8363 0.2072 0.051 Uani H 1.0
HC29 0.6824 0.7794 0.3054 0.045 Uani H 1.0
HC31 0.5899 0.4586 0.0148 0.041 Uani H 1.0
HC32 0.7421 0.3960 -0.0387 0.050 Uani H 1.0
HC33 0.8924 0.3405 0.1362 0.044 Uani H 1.0
HC34 0.8902 0.3478 0.3656 0.041 Uani H 1.0
HC35 0.7385 0.4103 0.4206 0.036 Uani H 1.0
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
N1 0.0216(7) 0.0239(7) 0.0271(7) 0.0007(5) 0.0081(5) -0.0019(5) N
N2 0.0234(7) 0.0281(7) 0.0387(8) 0.0013(6) 0.0116(6) 0.0102(6) N
C1 0.0221(8) 0.0227(7) 0.0296(9) -0.0010(6) 0.0063(7) 0.0022(6) C
C2 0.0224(8) 0.0213(7) 0.0248(8) -0.0012(6) 0.0071(6) -0.0024(6) C
C3 0.0217(8) 0.0208(7) 0.0269(8) -0.0011(6) 0.0095(6) -0.0024(6) C
C4 0.0255(8) 0.0225(8) 0.039(1) 0.0036(6) 0.0163(7) 0.0054(7) C
C5 0.0264(8) 0.0242(8) 0.0317(9) 0.0020(6) 0.0150(7) 0.0024(7) C
C6 0.0253(8) 0.0241(8) 0.0291(8) 0.0009(6) 0.0111(7) 0.0063(6) C
C7 0.0238(8) 0.0227(8) 0.0264(8) -0.0002(6) 0.0085(7) 0.0049(6) C
C8 0.0235(8) 0.0221(8) 0.038(1) -0.0002(6) 0.0092(7) 0.0004(7) C
C9 0.0300(9) 0.0254(8) 0.0274(9) -0.0028(7) 0.0102(7) 0.0014(7) C
C10 0.0232(8) 0.0236(8) 0.0239(8) -0.0012(6) 0.0081(6) -0.0041(6) C
C11 0.0243(8) 0.0312(9) 0.0304(9) -0.0012(7) 0.0109(7) -0.0061(7) C
C12 0.0283(9) 0.0348(9) 0.038(1) -0.0035(7) 0.0177(8) -0.0055(8) C
C13 0.038(1) 0.0315(9) 0.037(1) -0.0041(7) 0.0204(8) -0.0001(7) C
C14 0.0334(9) 0.0274(8) 0.0298(9) 0.0005(7) 0.0142(7) 0.0019(7) C
C15 0.0250(8) 0.0227(7) 0.0251(8) -0.0001(6) 0.0092(7) -0.0018(6) C
C16 0.0239(8) 0.0211(7) 0.0241(8) 0.0009(6) 0.0081(6) -0.0007(6) C
C17 0.0253(8) 0.0288(8) 0.0333(9) -0.0013(7) 0.0071(7) 0.0118(7) C
C18 0.0229(9) 0.040(1) 0.047(1) 0.0005(7) 0.0048(8) 0.0179(9) C
C19 0.028(1) 0.049(1) 0.046(1) -0.0078(9) 0.0005(9) 0.015(1) C
C20 0.037(1) 0.047(1) 0.034(1) -0.0145(9) -0.0023(8) 0.0058(9) C
C21 0.039(1) 0.036(1) 0.0288(9) -0.0092(8) 0.0059(8) 0.0027(8) C
C22 0.0299(9) 0.0291(8) 0.0266(9) -0.0045(7) 0.0067(7) 0.0063(7) C
C23 0.0294(9) 0.0247(8) 0.0261(8) -0.0020(6) 0.0095(7) 0.0056(6) C
C24 0.0238(4) 0.0247(4) 0.0255(5) 0.0002(3) 0.0104(4) 0.0040(4) C
C25 0.0256(4) 0.0260(4) 0.0293(5) -0.0004(3) 0.0072(4) 0.0035(3) C
C26 0.0246(4) 0.0298(6) 0.0349(5) -0.0001(4) 0.0072(4) 0.0080(4) C
C27 0.0279(5) 0.0311(5) 0.0364(6) 0.0055(4) 0.0165(4) 0.0116(5) C
C28 0.0433(7) 0.0324(5) 0.0342(7) 0.0115(5) 0.0151(5) 0.0036(4) C
C29 0.0383(5) 0.0299(4) 0.0289(5) 0.0065(4) 0.0090(3) 0.0004(4) C
C30 0.0296(6) 0.0221(4) 0.0328(5) -0.0050(4) 0.0101(4) 0.0002(4) C
C31 0.0409(6) 0.0278(5) 0.0336(5) -0.0043(4) 0.0130(4) -0.0007(3) C
C32 0.0461(8) 0.0324(6) 0.0426(5) -0.0062(5) 0.0209(6) -0.0061(5) C
C33 0.0332(7) 0.0271(5) 0.0528(7) -0.0067(4) 0.0170(6) -0.0085(5) C
C34 0.0306(6) 0.0229(4) 0.0462(6) -0.0040(4) 0.0083(5) -0.0022(4) C
C35 0.0323(5) 0.0225(4) 0.0353(5) -0.0042(3) 0.0094(4) 0.0012(4) C

# 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
N1 C2 1.318(2) 1_555 1_555 no
N1 C10 1.367(2) 1_555 1_555 no
N2 C6 1.322(2) 1_555 1_555 no
N2 C17 1.363(2) 1_555 1_555 no
C1 C2 1.520(2) 1_555 1_555 no
C1 C8 1.537(2) 1_555 1_555 no
C1 C9 1.516(2) 1_555 1_555 no
C2 C3 1.427(2) 1_555 1_555 no
C3 C4 1.515(2) 1_555 1_555 no
C3 C16 1.381(2) 1_555 1_555 no
C4 C5 1.539(2) 1_555 1_555 no
C5 C6 1.508(2) 1_555 1_555 no
C5 C9 1.523(2) 1_555 1_555 no
C6 C7 1.421(2) 1_555 1_555 no
C7 C8 1.514(2) 1_555 1_555 no
C7 C23 1.389(2) 1_555 1_555 no
C10 C11 1.423(2) 1_555 1_555 no
C10 C15 1.418(2) 1_555 1_555 no
C11 C12 1.358(3) 1_555 1_555 no
C12 C13 1.414(3) 1_555 1_555 no
C13 C14 1.371(2) 1_555 1_555 no
C14 C15 1.426(2) 1_555 1_555 no
C15 C16 1.422(2) 1_555 1_555 no
C16 C24 1.493(2) 1_555 1_555 no
C17 C18 1.425(2) 1_555 1_555 no
C17 C22 1.418(3) 1_555 1_555 no
C18 C19 1.368(3) 1_555 1_555 no
C19 C20 1.407(3) 1_555 1_555 no
C20 C21 1.376(3) 1_555 1_555 no
C21 C22 1.425(2) 1_555 1_555 no
C22 C23 1.428(2) 1_555 1_555 no
C23 C30 1.492(2) 1_555 1_555 no
C24 C25 1.395(1) 1_555 1_555 no
C24 C29 1.395(1) 1_555 1_555 no
C25 C26 1.389(1) 1_555 1_555 no
C26 C27 1.386(1) 1_555 1_555 no
C27 C28 1.386(1) 1_555 1_555 no
C28 C29 1.389(1) 1_555 1_555 no
C30 C31 1.395(1) 1_555 1_555 no
C30 C35 1.395(1) 1_555 1_555 no
C31 C32 1.389(1) 1_555 1_555 no
C32 C33 1.386(1) 1_555 1_555 no
C33 C34 1.386(1) 1_555 1_555 no
C34 C35 1.389(1) 1_555 1_555 no
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 N1 C10 118.3(1) 1_555 1_555 1_555 no
C6 N2 C17 118.4(2) 1_555 1_555 1_555 no
C2 C1 C8 112.3(1) 1_555 1_555 1_555 no
C2 C1 C9 110.1(1) 1_555 1_555 1_555 no
C8 C1 C9 110.4(1) 1_555 1_555 1_555 no
N1 C2 C1 115.8(1) 1_555 1_555 1_555 no
N1 C2 C3 123.7(1) 1_555 1_555 1_555 no
C1 C2 C3 120.4(1) 1_555 1_555 1_555 no
C2 C3 C4 121.0(1) 1_555 1_555 1_555 no
C2 C3 C16 118.3(1) 1_555 1_555 1_555 no
C4 C3 C16 120.6(1) 1_555 1_555 1_555 no
C3 C4 C5 114.7(1) 1_555 1_555 1_555 no
C4 C5 C6 111.4(1) 1_555 1_555 1_555 no
C4 C5 C9 109.8(1) 1_555 1_555 1_555 no
C6 C5 C9 111.2(1) 1_555 1_555 1_555 no
N2 C6 C5 115.1(1) 1_555 1_555 1_555 no
N2 C6 C7 124.0(2) 1_555 1_555 1_555 no
C5 C6 C7 120.9(1) 1_555 1_555 1_555 no
C6 C7 C8 120.5(1) 1_555 1_555 1_555 no
C6 C7 C23 118.2(2) 1_555 1_555 1_555 no
C8 C7 C23 121.3(2) 1_555 1_555 1_555 no
C1 C8 C7 114.7(1) 1_555 1_555 1_555 no
C1 C9 C5 108.6(1) 1_555 1_555 1_555 no
N1 C10 C11 118.1(1) 1_555 1_555 1_555 no
N1 C10 C15 122.6(1) 1_555 1_555 1_555 no
C11 C10 C15 119.3(2) 1_555 1_555 1_555 no
C10 C11 C12 120.3(2) 1_555 1_555 1_555 no
C11 C12 C13 120.8(2) 1_555 1_555 1_555 no
C12 C13 C14 120.5(2) 1_555 1_555 1_555 no
C13 C14 C15 120.1(2) 1_555 1_555 1_555 no
C10 C15 C14 119.0(1) 1_555 1_555 1_555 no
C10 C15 C16 117.6(1) 1_555 1_555 1_555 no
C14 C15 C16 123.3(2) 1_555 1_555 1_555 no
C3 C16 C15 119.4(1) 1_555 1_555 1_555 no
C3 C16 C24 120.5(1) 1_555 1_555 1_555 no
C15 C16 C24 120.1(1) 1_555 1_555 1_555 no
N2 C17 C18 117.5(2) 1_555 1_555 1_555 no
N2 C17 C22 122.5(2) 1_555 1_555 1_555 no
C18 C17 C22 120.0(2) 1_555 1_555 1_555 no
C17 C18 C19 119.8(2) 1_555 1_555 1_555 no
C18 C19 C20 120.7(2) 1_555 1_555 1_555 no
C19 C20 C21 120.7(2) 1_555 1_555 1_555 no
C20 C21 C22 120.3(2) 1_555 1_555 1_555 no
C17 C22 C21 118.4(2) 1_555 1_555 1_555 no
C17 C22 C23 117.9(2) 1_555 1_555 1_555 no
C21 C22 C23 123.7(2) 1_555 1_555 1_555 no
C7 C23 C22 119.0(2) 1_555 1_555 1_555 no
C7 C23 C30 120.7(1) 1_555 1_555 1_555 no
C22 C23 C30 120.3(1) 1_555 1_555 1_555 no
C16 C24 C25 120.7(1) 1_555 1_555 1_555 no
C16 C24 C29 120.2(1) 1_555 1_555 1_555 no
C25 C24 C29 119.1(1) 1_555 1_555 1_555 no
C24 C25 C26 120.25(9) 1_555 1_555 1_555 no
C25 C26 C27 120.33(9) 1_555 1_555 1_555 no
C26 C27 C28 119.7(1) 1_555 1_555 1_555 no
C27 C28 C29 120.33(9) 1_555 1_555 1_555 no
C24 C29 C28 120.25(9) 1_555 1_555 1_555 no
C23 C30 C31 120.6(1) 1_555 1_555 1_555 no
C23 C30 C35 120.3(1) 1_555 1_555 1_555 no
C31 C30 C35 119.1(1) 1_555 1_555 1_555 no
C30 C31 C32 120.25(9) 1_555 1_555 1_555 no
C31 C32 C33 120.33(9) 1_555 1_555 1_555 no
C32 C33 C34 119.7(1) 1_555 1_555 1_555 no
C33 C34 C35 120.33(9) 1_555 1_555 1_555 no
C30 C35 C34 120.25(9) 1_555 1_555 1_555 no

# Attachment '17_tol_drb337.cif'

data_drb337
_database_code_depnum_ccdc_archive 'CCDC 660522'

_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_structure_solution    'SIR92 (Altomare et al,1994)'
_computing_structure_refinement  'RAELS, (Rae, 1996)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H34 N2, C7 H8'
_chemical_formula_sum            'C54 H42 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         718.9
_chemical_absolute_configuration ?

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.340(4)
_cell_length_b                   13.730(4)
_cell_length_c                   14.370(5)
_cell_angle_alpha                102.34(2)
_cell_angle_beta                 92.60(2)
_cell_angle_gamma                102.99(2)
_cell_volume                     1933(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11
_cell_measurement_theta_min      10
_cell_measurement_theta_max      11
_cell_measurement_temperature    294
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760.0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_reflns_number            7082
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_theta_max         25
_diffrn_measured_fraction_theta_max 1.00
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1.00
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             6783
_reflns_number_gt                3085
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.063
_refine_ls_wR_factor_ref         0.067
_refine_ls_abs_structure_Flack   ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3085
_refine_ls_number_parameters     322
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT 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_type_symbol
_atom_site_occupancy
N1 0.2566(4) 0.4687(3) 0.3874(3) 0.045(1) Uani N 1.0
N2 0.3998(4) 0.8833(3) 0.5744(3) 0.043(1) Uani N 1.0
C1 0.4479(5) 0.6099(3) 0.4001(3) 0.045(1) Uani C 1.0
C2 0.3369(5) 0.5499(4) 0.4460(4) 0.041(1) Uani C 1.0
C3 0.3251(5) 0.5781(3) 0.5456(3) 0.042(1) Uani C 1.0
C4 0.4189(5) 0.6713(3) 0.6096(3) 0.050(1) Uani C 1.0
C5 0.5047(5) 0.7416(3) 0.5541(3) 0.046(1) Uani C 1.0
C6 0.4244(4) 0.8049(4) 0.5126(4) 0.040(1) Uani C 1.0
C7 0.3800(4) 0.7799(3) 0.4136(3) 0.040(1) Uani C 1.0
C8 0.3955(5) 0.6817(3) 0.3467(3) 0.049(1) Uani C 1.0
C9 0.5614(5) 0.6740(4) 0.4746(4) 0.052(1) Uani C 1.0
C10 0.1588(5) 0.4074(4) 0.4244(4) 0.042(1) Uani C 1.0
C11 0.0764(5) 0.3187(3) 0.3586(3) 0.046(1) Uani C 1.0
C12 -0.0206(5) 0.2569(4) 0.3959(4) 0.056(2) Uani C 1.0
C13 -0.0395(5) 0.2753(4) 0.4939(4) 0.056(1) Uani C 1.0
C14 0.0390(5) 0.3581(4) 0.5579(4) 0.046(1) Uani C 1.0
C15 0.1392(4) 0.4281(3) 0.5234(3) 0.041(1) Uani C 1.0
C16 0.2265(5) 0.5157(3) 0.5819(3) 0.044(1) Uani C 1.0
C17 0.3296(4) 0.9450(3) 0.5422(4) 0.041(1) Uani C 1.0
C18 0.2916(4) 1.0219(4) 0.6114(3) 0.045(1) Uani C 1.0
C19 0.2215(5) 1.0832(4) 0.5761(4) 0.052(1) Uani C 1.0
C20 0.1909(5) 1.0746(4) 0.4783(4) 0.051(1) Uani C 1.0
C21 0.2278(5) 1.0024(4) 0.4103(4) 0.045(1) Uani C 1.0
C22 0.2950(4) 0.9333(3) 0.4429(4) 0.040(1) Uani C 1.0
C23 0.3196(4) 0.8461(4) 0.3797(3) 0.045(1) Uani C 1.0
C24 0.0929(3) 0.2934(2) 0.2547(2) 0.049(2) Uani C 1.0
C25 0.2165(3) 0.2921(3) 0.2211(3) 0.064(1) Uani C 1.0
C26 0.2291(3) 0.2654(3) 0.1239(3) 0.079(2) Uani C 1.0
C27 0.1177(4) 0.2395(3) 0.0582(2) 0.079(2) Uani C 1.0
C28 -0.0060(4) 0.2405(3) 0.0908(3) 0.075(2) Uani C 1.0
C29 -0.0180(3) 0.2672(3) 0.1881(3) 0.061(1) Uani C 1.0
C30 0.0202(3) 0.3687(3) 0.6619(2) 0.050(2) Uani C 1.0
C31 0.0081(3) 0.4594(2) 0.7218(3) 0.058(2) Uani C 1.0
C32 -0.0069(4) 0.4658(3) 0.8181(3) 0.072(2) Uani C 1.0
C33 -0.0101(4) 0.3812(3) 0.8565(3) 0.080(2) Uani C 1.0
C34 0.0019(4) 0.2903(3) 0.7976(3) 0.076(2) Uani C 1.0
C35 0.0169(3) 0.2843(2) 0.7014(2) 0.060(1) Uani C 1.0
C36 0.3202(3) 1.0386(3) 0.7166(2) 0.049(1) Uani C 1.0
C37 0.3154(3) 0.9582(2) 0.7619(3) 0.057(1) Uani C 1.0
C38 0.3353(4) 0.9761(3) 0.8607(3) 0.070(2) Uani C 1.0
C39 0.3605(4) 1.0752(3) 0.9163(2) 0.080(2) Uani C 1.0
C40 0.3655(4) 1.1561(3) 0.8721(3) 0.083(2) Uani C 1.0
C41 0.3455(3) 1.1376(2) 0.7732(3) 0.064(1) Uani C 1.0
C42 0.1983(3) 0.9979(2) 0.3073(2) 0.046(1) Uani C 1.0
C43 0.2960(3) 0.9934(3) 0.2444(3) 0.058(1) Uani C 1.0
C44 0.2682(4) 0.9897(3) 0.1482(3) 0.072(2) Uani C 1.0
C45 0.1416(4) 0.9905(3) 0.1132(2) 0.074(2) Uani C 1.0
C46 0.0434(3) 0.9950(3) 0.1751(3) 0.068(1) Uani C 1.0
C47 0.0718(3) 0.9987(2) 0.2712(3) 0.055(1) Uani C 1.0
C1T 0.3579(4) 0.5276(4) 0.9009(4) 0.147(3) Uani C 1.0
C2T 0.3243(5) 0.5256(5) 0.9925(5) 0.181(3) Uani C 1.0
C3T 0.3114(5) 0.6143(7) 1.0540(3) 0.250(5) Uani C 1.0
C4T 0.3322(6) 0.7052(5) 1.0239(6) 0.290(3) Uani C 1.0
C5T 0.3659(6) 0.7072(4) 0.9323(7) 0.267(3) Uani C 1.0
C6T 0.3787(5) 0.6185(6) 0.8708(4) 0.194(3) Uani C 1.0
C7T 0.3717(7) 0.4321(7) 0.8347(7) 0.288(4) Uani C 1.0
HC1 0.4835 0.5601 0.3529 0.045 Uani H 1.0
H1C4 0.4795 0.6475 0.6512 0.050 Uani H 1.0
H2C4 0.3648 0.7120 0.6505 0.050 Uani H 1.0
HC5 0.5805 0.7893 0.5989 0.046 Uani H 1.0
H1C8 0.4596 0.7007 0.2997 0.049 Uani H 1.0
H2C8 0.3065 0.6440 0.3116 0.049 Uani H 1.0
H1C9 0.6282 0.7185 0.4438 0.052 Uani H 1.0
H2C9 0.6056 0.6276 0.5026 0.052 Uani H 1.0
HC12 -0.0809 0.1959 0.3514 0.056 Uani H 1.0
HC13 -0.1115 0.2269 0.5171 0.056 Uani H 1.0
HC16 0.2166 0.5331 0.6520 0.044 Uani H 1.0
HC19 0.1911 1.1365 0.6230 0.052 Uani H 1.0
HC20 0.1411 1.1222 0.4577 0.051 Uani H 1.0
HC23 0.2926 0.8330 0.3095 0.045 Uani H 1.0
HC25 0.2977 0.3107 0.2678 0.077 Uani H 1.0
HC26 0.3189 0.2649 0.1011 0.105 Uani H 1.0
HC27 0.1266 0.2202 -0.0119 0.097 Uani H 1.0
HC28 -0.0871 0.2219 0.0439 0.097 Uani H 1.0
HC29 -0.1080 0.2677 0.2106 0.073 Uani H 1.0
HC31 0.0103 0.5212 0.6949 0.062 Uani H 1.0
HC32 -0.0154 0.5319 0.8600 0.085 Uani H 1.0
HC33 -0.0209 0.3856 0.9259 0.097 Uani H 1.0
HC34 -0.0003 0.2286 0.8247 0.093 Uani H 1.0
HC35 0.0254 0.2182 0.6596 0.065 Uani H 1.0
HC37 0.2973 0.8862 0.7225 0.067 Uani H 1.0
HC38 0.3315 0.9172 0.8920 0.085 Uani H 1.0
HC39 0.3749 1.0884 0.9876 0.098 Uani H 1.0
HC40 0.3836 1.2280 0.9116 0.110 Uani H 1.0
HC41 0.3494 1.1967 0.7422 0.075 Uani H 1.0
HC43 0.3878 0.9928 0.2688 0.067 Uani H 1.0
HC44 0.3399 0.9865 0.1040 0.093 Uani H 1.0
HC45 0.1214 0.9879 0.0438 0.090 Uani H 1.0
HC46 -0.0484 0.9956 0.1505 0.085 Uani H 1.0
HC47 -0.0001 1.0019 0.3153 0.064 Uani H 1.0
HC2T 0.3092 0.4598 1.0143 0.290 Uani H 1.0
HC3T 0.2871 0.6128 1.1203 0.406 Uani H 1.0
HC4T 0.3229 0.7694 1.0684 0.471 Uani H 1.0
HC5T 0.3809 0.7730 0.9105 0.439 Uani H 1.0
HC6T 0.4031 0.6199 0.8045 0.309 Uani H 1.0
H1C7T 0.3066 0.4158 0.7767 0.299 Uani H 1.0
H2C7T 0.4645 0.4421 0.8151 0.419 Uani H 1.0
H3C7T 0.3534 0.3740 0.8679 0.373 Uani H 1.0

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
N1 0.047(3) 0.036(2) 0.053(3) 0.010(2) 0.002(2) 0.012(2) N
N2 0.043(3) 0.034(2) 0.052(3) 0.005(2) 0.003(2) 0.013(2) N
C1 0.044(3) 0.034(3) 0.061(4) 0.011(2) 0.010(3) 0.016(3) C
C2 0.043(3) 0.035(3) 0.052(4) 0.016(3) 0.006(3) 0.016(3) C
C3 0.047(3) 0.034(3) 0.047(4) 0.014(3) 0.001(3) 0.010(3) C
C4 0.053(3) 0.040(3) 0.055(4) 0.004(3) -0.004(3) 0.017(3) C
C5 0.038(3) 0.037(3) 0.064(4) 0.010(2) 0.004(3) 0.016(3) C
C6 0.036(3) 0.035(3) 0.050(4) 0.009(2) 0.004(3) 0.016(3) C
C7 0.042(3) 0.034(3) 0.048(4) 0.007(2) 0.013(3) 0.017(3) C
C8 0.052(4) 0.039(3) 0.061(4) 0.014(3) 0.018(3) 0.018(3) C
C9 0.041(3) 0.041(3) 0.079(4) 0.011(3) 0.006(3) 0.021(3) C
C10 0.035(3) 0.039(3) 0.058(4) 0.011(3) 0.008(3) 0.020(3) C
C11 0.046(3) 0.034(3) 0.057(4) 0.007(3) -0.001(3) 0.011(3) C
C12 0.047(4) 0.043(3) 0.069(4) -0.001(3) -0.001(3) 0.010(3) C
C13 0.054(4) 0.050(4) 0.063(4) 0.004(3) 0.009(3) 0.015(3) C
C14 0.041(3) 0.041(3) 0.058(4) 0.009(3) 0.010(3) 0.015(3) C
C15 0.038(3) 0.037(3) 0.049(4) 0.008(3) 0.002(3) 0.016(3) C
C16 0.043(3) 0.042(3) 0.049(4) 0.011(3) 0.004(3) 0.015(3) C
C17 0.037(3) 0.032(3) 0.054(4) 0.002(2) 0.005(3) 0.013(3) C
C18 0.040(3) 0.038(3) 0.057(4) 0.005(3) 0.005(3) 0.015(3) C
C19 0.054(3) 0.047(3) 0.061(4) 0.019(3) 0.013(3) 0.012(3) C
C20 0.050(3) 0.043(3) 0.066(4) 0.018(3) 0.009(3) 0.019(3) C
C21 0.043(3) 0.041(3) 0.054(3) 0.010(3) 0.008(3) 0.019(3) C
C22 0.037(3) 0.037(3) 0.050(4) 0.007(2) 0.006(3) 0.015(3) C
C23 0.043(3) 0.043(3) 0.051(4) 0.005(2) 0.007(3) 0.020(3) C
C24 0.052(2) 0.036(3) 0.056(2) 0.010(2) -0.002(1) 0.007(1) C
C25 0.058(2) 0.064(2) 0.064(2) 0.012(2) 0.006(1) 0.004(2) C
C26 0.079(2) 0.084(3) 0.067(2) 0.013(3) 0.015(2) 0.003(2) C
C27 0.097(3) 0.074(3) 0.058(2) 0.013(3) 0.007(1) 0.005(1) C
C28 0.086(2) 0.076(3) 0.056(2) 0.016(3) -0.009(1) 0.005(2) C
C29 0.062(2) 0.058(2) 0.057(2) 0.014(2) -0.009(1) 0.006(2) C
C30 0.043(3) 0.049(2) 0.065(2) 0.017(2) 0.012(1) 0.023(1) C
C31 0.058(2) 0.054(2) 0.069(2) 0.020(2) 0.017(2) 0.020(1) C
C32 0.084(3) 0.066(2) 0.070(2) 0.021(2) 0.023(2) 0.019(2) C
C33 0.102(4) 0.074(3) 0.068(2) 0.019(3) 0.023(2) 0.026(1) C
C34 0.100(3) 0.067(2) 0.070(2) 0.021(3) 0.018(2) 0.032(2) C
C35 0.066(2) 0.054(2) 0.068(2) 0.019(2) 0.014(2) 0.028(1) C
C36 0.042(3) 0.049(2) 0.055(2) 0.006(2) 0.014(1) 0.012(1) C
C37 0.057(2) 0.057(2) 0.060(2) 0.010(2) 0.015(1) 0.019(1) C
C38 0.075(3) 0.076(2) 0.061(2) 0.013(3) 0.014(2) 0.024(2) C
C39 0.094(4) 0.084(3) 0.056(2) 0.008(3) 0.011(1) 0.015(1) C
C40 0.111(3) 0.068(2) 0.057(2) 0.006(3) 0.012(2) 0.005(1) C
C41 0.077(3) 0.052(2) 0.057(2) 0.006(2) 0.014(2) 0.007(1) C
C42 0.045(2) 0.038(3) 0.062(2) 0.012(2) 0.005(1) 0.023(1) C
C43 0.059(2) 0.061(2) 0.065(2) 0.022(2) 0.014(1) 0.029(2) C
C44 0.086(3) 0.079(3) 0.065(2) 0.030(3) 0.016(2) 0.032(2) C
C45 0.094(3) 0.070(3) 0.064(2) 0.023(3) 0.000(1) 0.028(1) C
C46 0.071(2) 0.068(3) 0.071(2) 0.017(2) -0.009(2) 0.029(2) C
C47 0.049(2) 0.054(2) 0.069(2) 0.013(2) -0.002(1) 0.027(1) C
C1T 0.076(3) 0.177(5) 0.172(5) 0.038(3) -0.019(3) 0.004(4) C
C2T 0.097(3) 0.235(5) 0.181(5) -0.014(4) -0.037(3) 0.052(4) C
C3T 0.092(3) 0.400(8) 0.190(5) 0.028(4) 0.012(4) -0.042(4) C
C4T 0.164(5) 0.282(5) 0.362(7) 0.133(5) -0.093(5) -0.117(5) C
C5T 0.214(6) 0.170(5) 0.375(8) 0.025(4) -0.180(6) 0.037(4) C
C6T 0.120(4) 0.232(5) 0.195(5) -0.027(4) -0.057(3) 0.064(4) C
C7T 0.187(6) 0.284(5) 0.323(6) 0.114(5) -0.086(6) -0.121(5) C

# 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
N1 C2 1.327(5) 1_555 1_555 no
N1 C10 1.366(5) 1_555 1_555 no
N2 C6 1.323(5) 1_555 1_555 no
N2 C17 1.367(5) 1_555 1_555 no
C1 C2 1.519(6) 1_555 1_555 no
C1 C8 1.543(6) 1_555 1_555 no
C1 C9 1.523(6) 1_555 1_555 no
C2 C3 1.419(6) 1_555 1_555 no
C3 C4 1.511(6) 1_555 1_555 no
C3 C16 1.376(6) 1_555 1_555 no
C4 C5 1.537(6) 1_555 1_555 no
C5 C6 1.517(6) 1_555 1_555 no
C5 C9 1.538(6) 1_555 1_555 no
C6 C7 1.419(6) 1_555 1_555 no
C7 C8 1.525(6) 1_555 1_555 no
C7 C23 1.368(6) 1_555 1_555 no
C10 C11 1.439(6) 1_555 1_555 no
C10 C15 1.424(6) 1_555 1_555 no
C11 C12 1.369(6) 1_555 1_555 no
C11 C24 1.485(5) 1_555 1_555 no
C12 C13 1.407(6) 1_555 1_555 no
C13 C14 1.367(6) 1_555 1_555 no
C14 C15 1.430(6) 1_555 1_555 no
C14 C30 1.497(5) 1_555 1_555 no
C15 C16 1.407(6) 1_555 1_555 no
C17 C18 1.426(6) 1_555 1_555 no
C17 C22 1.421(6) 1_555 1_555 no
C18 C19 1.383(6) 1_555 1_555 no
C18 C36 1.486(5) 1_555 1_555 no
C19 C20 1.401(6) 1_555 1_555 no
C20 C21 1.368(6) 1_555 1_555 no
C21 C22 1.435(6) 1_555 1_555 no
C21 C42 1.483(5) 1_555 1_555 no
C22 C23 1.420(6) 1_555 1_555 no
C24 C25 1.389(2) 1_555 1_555 no
C24 C29 1.389(2) 1_555 1_555 no
C25 C26 1.386(2) 1_555 1_555 no
C26 C27 1.384(2) 1_555 1_555 no
C27 C28 1.384(2) 1_555 1_555 no
C28 C29 1.386(2) 1_555 1_555 no
C30 C31 1.389(2) 1_555 1_555 no
C30 C35 1.389(2) 1_555 1_555 no
C31 C32 1.386(2) 1_555 1_555 no
C32 C33 1.384(2) 1_555 1_555 no
C33 C34 1.384(2) 1_555 1_555 no
C34 C35 1.386(2) 1_555 1_555 no
C36 C37 1.389(2) 1_555 1_555 no
C36 C41 1.389(2) 1_555 1_555 no
C37 C38 1.386(2) 1_555 1_555 no
C38 C39 1.384(2) 1_555 1_555 no
C39 C40 1.384(2) 1_555 1_555 no
C40 C41 1.386(2) 1_555 1_555 no
C42 C43 1.389(2) 1_555 1_555 no
C42 C47 1.389(2) 1_555 1_555 no
C43 C44 1.386(2) 1_555 1_555 no
C44 C45 1.384(2) 1_555 1_555 no
C45 C46 1.384(2) 1_555 1_555 no
C46 C47 1.386(2) 1_555 1_555 no
C1T C2T 1.381(2) 1_555 1_555 no
C1T C6T 1.381(2) 1_555 1_555 no
C1T C7T 1.486(4) 1_555 1_555 no
C2T C3T 1.381(2) 1_555 1_555 no
C3T C4T 1.381(2) 1_555 1_555 no
C4T C5T 1.381(2) 1_555 1_555 no
C5T C6T 1.381(2) 1_555 1_555 no

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 N1 C10 118.9(4) 1_555 1_555 1_555 no
C6 N2 C17 119.1(4) 1_555 1_555 1_555 no
C2 C1 C8 111.0(4) 1_555 1_555 1_555 no
C2 C1 C9 111.2(4) 1_555 1_555 1_555 no
C8 C1 C9 108.8(4) 1_555 1_555 1_555 no
N1 C2 C1 115.4(4) 1_555 1_555 1_555 no
N1 C2 C3 123.3(4) 1_555 1_555 1_555 no
C1 C2 C3 121.3(5) 1_555 1_555 1_555 no
C2 C3 C4 121.5(4) 1_555 1_555 1_555 no
C2 C3 C16 117.2(5) 1_555 1_555 1_555 no
C4 C3 C16 121.3(5) 1_555 1_555 1_555 no
C3 C4 C5 113.5(4) 1_555 1_555 1_555 no
C4 C5 C6 111.4(4) 1_555 1_555 1_555 no
C4 C5 C9 108.2(4) 1_555 1_555 1_555 no
C6 C5 C9 110.9(4) 1_555 1_555 1_555 no
N2 C6 C5 115.6(4) 1_555 1_555 1_555 no
N2 C6 C7 123.3(4) 1_555 1_555 1_555 no
C5 C6 C7 121.2(4) 1_555 1_555 1_555 no
C6 C7 C8 121.8(4) 1_555 1_555 1_555 no
C6 C7 C23 117.8(4) 1_555 1_555 1_555 no
C8 C7 C23 120.4(4) 1_555 1_555 1_555 no
C1 C8 C7 112.9(4) 1_555 1_555 1_555 no
C1 C9 C5 109.0(4) 1_555 1_555 1_555 no
N1 C10 C11 117.0(5) 1_555 1_555 1_555 no
N1 C10 C15 122.4(4) 1_555 1_555 1_555 no
C11 C10 C15 120.7(4) 1_555 1_555 1_555 no
C10 C11 C12 116.9(5) 1_555 1_555 1_555 no
C10 C11 C24 122.9(4) 1_555 1_555 1_555 no
C12 C11 C24 120.3(4) 1_555 1_555 1_555 no
C11 C12 C13 123.1(5) 1_555 1_555 1_555 no
C12 C13 C14 121.0(5) 1_555 1_555 1_555 no
C13 C14 C15 118.9(5) 1_555 1_555 1_555 no
C13 C14 C30 118.2(4) 1_555 1_555 1_555 no
C15 C14 C30 122.9(4) 1_555 1_555 1_555 no
C10 C15 C14 119.4(5) 1_555 1_555 1_555 no
C10 C15 C16 116.2(4) 1_555 1_555 1_555 no
C14 C15 C16 124.3(5) 1_555 1_555 1_555 no
C3 C16 C15 122.0(4) 1_555 1_555 1_555 no
N2 C17 C18 118.0(5) 1_555 1_555 1_555 no
N2 C17 C22 121.4(4) 1_555 1_555 1_555 no
C18 C17 C22 120.5(5) 1_555 1_555 1_555 no
C17 C18 C19 116.4(5) 1_555 1_555 1_555 no
C17 C18 C36 124.6(4) 1_555 1_555 1_555 no
C19 C18 C36 119.0(4) 1_555 1_555 1_555 no
C18 C19 C20 123.5(5) 1_555 1_555 1_555 no
C19 C20 C21 121.3(5) 1_555 1_555 1_555 no
C20 C21 C22 117.6(5) 1_555 1_555 1_555 no
C20 C21 C42 120.0(4) 1_555 1_555 1_555 no
C22 C21 C42 122.5(4) 1_555 1_555 1_555 no
C17 C22 C21 120.6(5) 1_555 1_555 1_555 no
C17 C22 C23 117.0(4) 1_555 1_555 1_555 no
C21 C22 C23 122.2(5) 1_555 1_555 1_555 no
C7 C23 C22 120.7(4) 1_555 1_555 1_555 no
C11 C24 C25 122.0(3) 1_555 1_555 1_555 no
C11 C24 C29 119.9(3) 1_555 1_555 1_555 no
C25 C24 C29 118.1(2) 1_555 1_555 1_555 no
C24 C25 C26 121.1(2) 1_555 1_555 1_555 no
C25 C26 C27 120.2(2) 1_555 1_555 1_555 no
C26 C27 C28 119.3(3) 1_555 1_555 1_555 no
C27 C28 C29 120.2(2) 1_555 1_555 1_555 no
C24 C29 C28 121.1(2) 1_555 1_555 1_555 no
C14 C30 C31 123.3(3) 1_555 1_555 1_555 no
C14 C30 C35 118.6(3) 1_555 1_555 1_555 no
C31 C30 C35 118.1(2) 1_555 1_555 1_555 no
C30 C31 C32 121.1(2) 1_555 1_555 1_555 no
C31 C32 C33 120.2(2) 1_555 1_555 1_555 no
C32 C33 C34 119.3(3) 1_555 1_555 1_555 no
C33 C34 C35 120.2(2) 1_555 1_555 1_555 no
C30 C35 C34 121.1(2) 1_555 1_555 1_555 no
C18 C36 C37 122.6(3) 1_555 1_555 1_555 no
C18 C36 C41 119.2(3) 1_555 1_555 1_555 no
C37 C36 C41 118.1(2) 1_555 1_555 1_555 no
C36 C37 C38 121.1(2) 1_555 1_555 1_555 no
C37 C38 C39 120.2(2) 1_555 1_555 1_555 no
C38 C39 C40 119.3(3) 1_555 1_555 1_555 no
C39 C40 C41 120.2(2) 1_555 1_555 1_555 no
C36 C41 C40 121.1(2) 1_555 1_555 1_555 no
C21 C42 C43 121.3(3) 1_555 1_555 1_555 no
C21 C42 C47 120.7(3) 1_555 1_555 1_555 no
C43 C42 C47 118.1(2) 1_555 1_555 1_555 no
C42 C43 C44 121.1(2) 1_555 1_555 1_555 no
C43 C44 C45 120.2(2) 1_555 1_555 1_555 no
C44 C45 C46 119.3(3) 1_555 1_555 1_555 no
C45 C46 C47 120.2(2) 1_555 1_555 1_555 no
C42 C47 C46 121.1(2) 1_555 1_555 1_555 no
C2T C1T C6T 120.00(0) 1_555 1_555 1_555 no
C2T C1T C7T 120.00(0) 1_555 1_555 1_555 no
C6T C1T C7T 120.00(1) 1_555 1_555 1_555 no
C1T C2T C3T 120.00(0) 1_555 1_555 1_555 no
C2T C3T C4T 120.00(0) 1_555 1_555 1_555 no
C3T C4T C5T 120.00(0) 1_555 1_555 1_555 no
C4T C5T C6T 120.00(0) 1_555 1_555 1_555 no
C1T C6T C5T 120.00(0) 1_555 1_555 1_555 no

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
C10 N1 C2 C1 176.4(4) 1_555 1_555 1_555 1_555 no
C10 N1 C2 C3 -1.4(6) 1_555 1_555 1_555 1_555 no
C2 N1 C10 C11 -178.4(4) 1_555 1_555 1_555 1_555 no
C2 N1 C10 C15 0.6(6) 1_555 1_555 1_555 1_555 no
C17 N2 C6 C5 179.1(4) 1_555 1_555 1_555 1_555 no
C17 N2 C6 C7 -0.9(6) 1_555 1_555 1_555 1_555 no
C6 N2 C17 C18 173.2(4) 1_555 1_555 1_555 1_555 no
C6 N2 C17 C22 -6.8(6) 1_555 1_555 1_555 1_555 no
C8 C1 C2 N1 79.8(5) 1_555 1_555 1_555 1_555 no
C8 C1 C2 C3 -102.4(5) 1_555 1_555 1_555 1_555 no
C9 C1 C2 N1 -158.9(4) 1_555 1_555 1_555 1_555 no
C9 C1 C2 C3 18.9(6) 1_555 1_555 1_555 1_555 no
C2 C1 C8 C7 78.9(5) 1_555 1_555 1_555 1_555 no
C9 C1 C8 C7 -43.8(5) 1_555 1_555 1_555 1_555 no
C2 C1 C9 C5 -53.8(5) 1_555 1_555 1_555 1_555 no
C8 C1 C9 C5 68.8(5) 1_555 1_555 1_555 1_555 no
N1 C2 C3 C4 180.0(4) 1_555 1_555 1_555 1_555 no
N1 C2 C3 C16 1.5(6) 1_555 1_555 1_555 1_555 no
C1 C2 C3 C4 2.4(6) 1_555 1_555 1_555 1_555 no
C1 C2 C3 C16 -176.1(4) 1_555 1_555 1_555 1_555 no
C2 C3 C4 C5 12.0(6) 1_555 1_555 1_555 1_555 no
C16 C3 C4 C5 -169.6(4) 1_555 1_555 1_555 1_555 no
C2 C3 C16 C15 -0.9(6) 1_555 1_555 1_555 1_555 no
C4 C3 C16 C15 -179.4(4) 1_555 1_555 1_555 1_555 no
C3 C4 C5 C6 76.0(5) 1_555 1_555 1_555 1_555 no
C3 C4 C5 C9 -46.1(5) 1_555 1_555 1_555 1_555 no
C4 C5 C6 N2 75.8(5) 1_555 1_555 1_555 1_555 no
C4 C5 C6 C7 -104.2(5) 1_555 1_555 1_555 1_555 no
C9 C5 C6 N2 -163.6(4) 1_555 1_555 1_555 1_555 no
C9 C5 C6 C7 16.3(6) 1_555 1_555 1_555 1_555 no
C4 C5 C9 C1 68.3(5) 1_555 1_555 1_555 1_555 no
C6 C5 C9 C1 -54.1(5) 1_555 1_555 1_555 1_555 no
N2 C6 C7 C8 -172.4(4) 1_555 1_555 1_555 1_555 no
N2 C6 C7 C23 6.3(6) 1_555 1_555 1_555 1_555 no
C5 C6 C7 C8 7.6(6) 1_555 1_555 1_555 1_555 no
C5 C6 C7 C23 -173.7(4) 1_555 1_555 1_555 1_555 no
C6 C7 C8 C1 6.6(6) 1_555 1_555 1_555 1_555 no
C23 C7 C8 C1 -172.1(4) 1_555 1_555 1_555 1_555 no
C6 C7 C23 C22 -3.9(6) 1_555 1_555 1_555 1_555 no
C8 C7 C23 C22 174.8(4) 1_555 1_555 1_555 1_555 no
N1 C10 C11 C12 179.4(4) 1_555 1_555 1_555 1_555 no
N1 C10 C11 C24 -0.8(6) 1_555 1_555 1_555 1_555 no
C15 C10 C11 C12 0.4(6) 1_555 1_555 1_555 1_555 no
C15 C10 C11 C24 -179.8(4) 1_555 1_555 1_555 1_555 no
N1 C10 C15 C14 -177.1(4) 1_555 1_555 1_555 1_555 no
N1 C10 C15 C16 0.0(6) 1_555 1_555 1_555 1_555 no
C11 C10 C15 C14 1.9(6) 1_555 1_555 1_555 1_555 no
C11 C10 C15 C16 178.9(4) 1_555 1_555 1_555 1_555 no
C10 C11 C12 C13 -1.7(7) 1_555 1_555 1_555 1_555 no
C24 C11 C12 C13 178.5(4) 1_555 1_555 1_555 1_555 no
C10 C11 C24 C25 49.1(5) 1_555 1_555 1_555 1_555 no
C10 C11 C24 C29 -132.8(4) 1_555 1_555 1_555 1_555 no
C12 C11 C24 C25 -131.1(4) 1_555 1_555 1_555 1_555 no
C12 C11 C24 C29 47.0(5) 1_555 1_555 1_555 1_555 no
C11 C12 C13 C14 0.7(8) 1_555 1_555 1_555 1_555 no
C12 C13 C14 C15 1.6(7) 1_555 1_555 1_555 1_555 no
C12 C13 C14 C30 -175.5(4) 1_555 1_555 1_555 1_555 no
C13 C14 C15 C10 -2.9(6) 1_555 1_555 1_555 1_555 no
C13 C14 C15 C16 -179.7(4) 1_555 1_555 1_555 1_555 no
C30 C14 C15 C10 174.2(4) 1_555 1_555 1_555 1_555 no
C30 C14 C15 C16 -2.6(7) 1_555 1_555 1_555 1_555 no
C13 C14 C30 C31 -132.1(4) 1_555 1_555 1_555 1_555 no
C13 C14 C30 C35 49.0(5) 1_555 1_555 1_555 1_555 no
C15 C14 C30 C31 50.8(5) 1_555 1_555 1_555 1_555 no
C15 C14 C30 C35 -128.1(4) 1_555 1_555 1_555 1_555 no
C10 C15 C16 C3 0.2(6) 1_555 1_555 1_555 1_555 no
C14 C15 C16 C3 177.1(4) 1_555 1_555 1_555 1_555 no
N2 C17 C18 C19 179.5(4) 1_555 1_555 1_555 1_555 no
N2 C17 C18 C36 -1.5(6) 1_555 1_555 1_555 1_555 no
C22 C17 C18 C19 -0.5(6) 1_555 1_555 1_555 1_555 no
C22 C17 C18 C36 178.5(4) 1_555 1_555 1_555 1_555 no
N2 C17 C22 C21 -176.5(4) 1_555 1_555 1_555 1_555 no
N2 C17 C22 C23 8.7(6) 1_555 1_555 1_555 1_555 no
C18 C17 C22 C21 3.6(6) 1_555 1_555 1_555 1_555 no
C18 C17 C22 C23 -171.3(4) 1_555 1_555 1_555 1_555 no
C17 C18 C19 C20 -1.8(7) 1_555 1_555 1_555 1_555 no
C36 C18 C19 C20 179.2(4) 1_555 1_555 1_555 1_555 no
C17 C18 C36 C37 -37.5(5) 1_555 1_555 1_555 1_555 no
C17 C18 C36 C41 146.2(4) 1_555 1_555 1_555 1_555 no
C19 C18 C36 C37 141.5(4) 1_555 1_555 1_555 1_555 no
C19 C18 C36 C41 -34.8(5) 1_555 1_555 1_555 1_555 no
C18 C19 C20 C21 0.9(8) 1_555 1_555 1_555 1_555 no
C19 C20 C21 C22 2.2(7) 1_555 1_555 1_555 1_555 no
C19 C20 C21 C42 -177.7(4) 1_555 1_555 1_555 1_555 no
C20 C21 C22 C17 -4.3(6) 1_555 1_555 1_555 1_555 no
C20 C21 C22 C23 170.2(4) 1_555 1_555 1_555 1_555 no
C42 C21 C22 C17 175.5(4) 1_555 1_555 1_555 1_555 no
C42 C21 C22 C23 -9.9(6) 1_555 1_555 1_555 1_555 no
C20 C21 C42 C43 131.0(4) 1_555 1_555 1_555 1_555 no
C20 C21 C42 C47 -48.6(5) 1_555 1_555 1_555 1_555 no
C22 C21 C42 C43 -48.8(5) 1_555 1_555 1_555 1_555 no
C22 C21 C42 C47 131.5(4) 1_555 1_555 1_555 1_555 no
C17 C22 C23 C7 -3.1(6) 1_555 1_555 1_555 1_555 no
C21 C22 C23 C7 -177.8(4) 1_555 1_555 1_555 1_555 no
C11 C24 C25 C26 178.1(3) 1_555 1_555 1_555 1_555 no
C11 C24 C29 C28 -178.2(3) 1_555 1_555 1_555 1_555 no
C14 C30 C31 C32 -178.9(4) 1_555 1_555 1_555 1_555 no
C14 C30 C35 C34 179.0(3) 1_555 1_555 1_555 1_555 no
C18 C36 C37 C38 -176.3(4) 1_555 1_555 1_555 1_555 no
C18 C36 C41 C40 176.5(3) 1_555 1_555 1_555 1_555 no
C21 C42 C43 C44 -179.7(3) 1_555 1_555 1_555 1_555 no
C21 C42 C47 C46 179.7(3) 1_555 1_555 1_555 1_555 no

# Attachment '17_chcl3_drb336.cif'

data_drb336
_database_code_depnum_ccdc_archive 'CCDC 660523'
_audit_creation_method           'RAELSPUB and manual entry'

_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_structure_solution    'SIR92 (Altomare et al,1994)'
_computing_structure_refinement  'RAELS, (Rae, 1996)'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H34 N2, C H Cl3'
_chemical_formula_sum            'C48 H35 Cl3 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         746.2
_chemical_absolute_configuration ?

# CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   10.342(4)
_cell_length_b                   13.641(6)
_cell_length_c                   14.134(6)
_cell_angle_alpha                103.21(3)
_cell_angle_beta                 93.07(2)
_cell_angle_gamma                103.41(3)
_cell_volume                     1876(1)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11
_cell_measurement_theta_min      10
_cell_measurement_theta_max      11
_cell_measurement_temperature    294
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776.0
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

# EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_reflns_number            6894
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_theta_max         25
_diffrn_measured_fraction_theta_max 1.00
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1.00
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         1
_diffrn_standards_interval_time  30min
_diffrn_standards_decay_%        0

# REFINEMENT DATA

_refine_special_details          ?
_reflns_number_total             6597
_reflns_number_gt                3303
_reflns_threshold_expression     I>2\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.060
_refine_ls_wR_factor_ref         0.066
_refine_ls_abs_structure_Flack   ?
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3303
_refine_ls_number_parameters     323
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_atom_type_scat_source           
'International Tables for X-ray Crystallography, Vol. IV'

# ATOMIC COORDINATES AND DISPLACEMENT 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_type_symbol
_atom_site_occupancy
N1 0.2516(4) 0.4704(3) 0.4002(3) 0.0384(9) Uani N 1.0
N2 0.4009(3) 0.8911(3) 0.5912(3) 0.0391(9) Uani N 1.0
C1 0.4453(4) 0.6124(3) 0.4183(3) 0.042(1) Uani C 1.0
C2 0.3307(4) 0.5531(3) 0.4619(3) 0.036(1) Uani C 1.0
C3 0.3140(4) 0.5819(3) 0.5616(3) 0.037(1) Uani C 1.0
C4 0.4077(5) 0.6785(3) 0.6300(3) 0.047(1) Uani C 1.0
C5 0.4998(4) 0.7464(3) 0.5758(3) 0.043(1) Uani C 1.0
C6 0.4259(4) 0.8100(3) 0.5297(3) 0.036(1) Uani C 1.0
C7 0.3846(4) 0.7843(3) 0.4286(3) 0.036(1) Uani C 1.0
C8 0.4011(5) 0.6845(3) 0.3622(3) 0.045(1) Uani C 1.0
C9 0.5572(4) 0.6753(3) 0.4979(4) 0.049(1) Uani C 1.0
C10 0.1526(4) 0.4070(3) 0.4342(3) 0.035(1) Uani C 1.0
C11 0.0722(4) 0.3163(3) 0.3664(3) 0.038(1) Uani C 1.0
C12 -0.0241(5) 0.2509(4) 0.4012(3) 0.046(1) Uani C 1.0
C13 -0.0429(4) 0.2686(4) 0.4998(4) 0.046(1) Uani C 1.0
C14 0.0307(4) 0.3554(3) 0.5675(3) 0.039(1) Uani C 1.0
C15 0.1302(4) 0.4282(3) 0.5346(3) 0.036(1) Uani C 1.0
C16 0.2152(5) 0.5187(4) 0.5969(3) 0.041(1) Uani C 1.0
C17 0.3342(4) 0.9530(3) 0.5562(3) 0.035(1) Uani C 1.0
C18 0.2985(4) 1.0337(3) 0.6258(3) 0.041(1) Uani C 1.0
C19 0.2300(5) 1.0948(4) 0.5897(4) 0.049(1) Uani C 1.0
C20 0.1976(5) 1.0822(4) 0.4891(4) 0.049(1) Uani C 1.0
C21 0.2336(4) 1.0065(3) 0.4209(3) 0.040(1) Uani C 1.0
C22 0.3016(4) 0.9384(3) 0.4550(3) 0.036(1) Uani C 1.0
C23 0.3262(4) 0.8503(3) 0.3917(3) 0.039(1) Uani C 1.0
C24 0.0894(3) 0.2912(2) 0.2606(2) 0.043(1) Uani C 1.0
C25 0.2140(3) 0.2935(3) 0.2274(2) 0.054(1) Uani C 1.0
C26 0.2266(3) 0.2672(3) 0.1285(3) 0.071(2) Uani C 1.0
C27 0.1148(4) 0.2382(3) 0.0612(2) 0.072(2) Uani C 1.0
C28 -0.0096(4) 0.2353(3) 0.0925(2) 0.067(1) Uani C 1.0
C29 -0.0222(3) 0.2616(3) 0.1913(3) 0.054(1) Uani C 1.0
C30 0.0053(3) 0.3683(2) 0.6721(2) 0.041(1) Uani C 1.0
C31 -0.0233(3) 0.4577(2) 0.7268(2) 0.047(1) Uani C 1.0
C32 -0.0559(3) 0.4643(2) 0.8213(2) 0.058(2) Uani C 1.0
C33 -0.0605(3) 0.3815(3) 0.8625(2) 0.063(2) Uani C 1.0
C34 -0.0325(4) 0.2922(3) 0.8097(2) 0.063(2) Uani C 1.0
C35 0.0001(3) 0.2857(2) 0.7153(2) 0.052(1) Uani C 1.0
C36 0.3310(3) 1.0536(3) 0.7339(2) 0.046(1) Uani C 1.0
C37 0.3215(3) 0.9736(2) 0.7811(2) 0.053(1) Uani C 1.0
C38 0.3498(4) 0.9948(3) 0.8815(3) 0.067(2) Uani C 1.0
C39 0.3880(4) 1.0963(3) 0.9363(2) 0.079(1) Uani C 1.0
C40 0.3980(4) 1.1767(3) 0.8910(3) 0.088(1) Uani C 1.0
C41 0.3697(4) 1.1555(2) 0.7907(3) 0.070(1) Uani C 1.0
C42 0.2001(3) 0.9980(2) 0.3152(2) 0.041(1) Uani C 1.0
C43 0.2957(3) 0.9926(2) 0.2499(2) 0.046(1) Uani C 1.0
C44 0.2648(4) 0.9877(3) 0.1523(2) 0.060(2) Uani C 1.0
C45 0.1377(4) 0.9883(3) 0.1184(2) 0.064(2) Uani C 1.0
C46 0.0414(3) 0.9937(3) 0.1817(3) 0.061(1) Uani C 1.0
C47 0.0724(3) 0.9985(2) 0.2793(2) 0.051(1) Uani C 1.0
C1Ch 0.2985(6) 0.5098(2) 0.8814(2) 0.094(2) Uani C 1.0
Cl1Ch 0.3032(2) 0.4736(2) 0.9892(1) 0.165(2) Uani Cl 1.0
Cl2Ch 0.3228(3) 0.6413(2) 0.9010(2) 0.162(1) Uani Cl 1.0
Cl3Ch 0.4112(3) 0.4661(2) 0.8096(1) 0.159(2) Uani Cl 1.0
HC1 0.4810 0.5608 0.3717 0.042 Uani H 1.0
H1C4 0.4643 0.6557 0.6760 0.047 Uani H 1.0
H2C4 0.3522 0.7211 0.6679 0.047 Uani H 1.0
HC5 0.5752 0.7947 0.6236 0.043 Uani H 1.0
H1C8 0.4699 0.7030 0.3178 0.045 Uani H 1.0
H2C8 0.3135 0.6468 0.3223 0.045 Uani H 1.0
H1C9 0.6289 0.7185 0.4692 0.049 Uani H 1.0
H2C9 0.5956 0.6274 0.5283 0.049 Uani H 1.0
HC12 -0.0830 0.1882 0.3542 0.046 Uani H 1.0
HC13 -0.1120 0.2167 0.5220 0.046 Uani H 1.0
HC16 0.2033 0.5370 0.6679 0.041 Uani H 1.0
HC19 0.2020 1.1506 0.6370 0.049 Uani H 1.0
HC20 0.1477 1.1289 0.4667 0.049 Uani H 1.0
HC23 0.3011 0.8358 0.3196 0.039 Uani H 1.0
HC25 0.2957 0.3146 0.2758 0.064 Uani H 1.0
HC26 0.3170 0.2693 0.1059 0.095 Uani H 1.0
HC27 0.1239 0.2191 -0.0103 0.091 Uani H 1.0
HC28 -0.0908 0.2142 0.0436 0.086 Uani H 1.0
HC29 -0.1128 0.2593 0.2134 0.066 Uani H 1.0
HC31 -0.0202 0.5182 0.6974 0.052 Uani H 1.0
HC32 -0.0762 0.5292 0.8596 0.072 Uani H 1.0
HC33 -0.0841 0.3863 0.9309 0.077 Uani H 1.0
HC34 -0.0358 0.2321 0.8397 0.079 Uani H 1.0
HC35 0.0203 0.2205 0.6774 0.060 Uani H 1.0
HC37 0.2939 0.8997 0.7418 0.064 Uani H 1.0
HC38 0.3425 0.9364 0.9143 0.086 Uani H 1.0
HC39 0.4085 1.1116 1.0089 0.100 Uani H 1.0
HC40 0.4257 1.2504 0.9308 0.125 Uani H 1.0
HC41 0.3772 1.2143 0.7584 0.091 Uani H 1.0
HC43 0.3883 0.9921 0.2740 0.049 Uani H 1.0
HC44 0.3348 0.9838 0.1064 0.074 Uani H 1.0
HC45 0.1153 0.9848 0.0478 0.079 Uani H 1.0
HC46 -0.0509 0.9941 0.1571 0.074 Uani H 1.0
HC47 0.0020 1.0024 0.3248 0.060 Uani H 1.0
HC1Ch 0.2072 0.4764 0.8455 0.132 Uani H 1.0

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
N1 0.042(2) 0.032(2) 0.045(2) 0.013(2) 0.008(2) 0.014(2) N
N2 0.039(2) 0.037(2) 0.041(2) 0.005(2) 0.004(2) 0.013(2) N
C1 0.038(3) 0.038(3) 0.057(3) 0.012(2) 0.016(2) 0.016(3) C
C2 0.036(3) 0.031(3) 0.045(3) 0.010(2) 0.002(2) 0.013(2) C
C3 0.040(3) 0.032(3) 0.039(3) 0.011(2) -0.004(2) 0.011(2) C
C4 0.047(3) 0.036(3) 0.051(3) 0.002(2) -0.008(3) 0.012(3) C
C5 0.038(3) 0.033(3) 0.055(3) 0.004(2) -0.009(2) 0.015(3) C
C6 0.027(3) 0.035(3) 0.045(3) 0.004(2) 0.005(2) 0.013(3) C
C7 0.034(3) 0.034(3) 0.044(3) 0.008(2) 0.013(2) 0.014(2) C
C8 0.059(3) 0.036(3) 0.044(3) 0.012(3) 0.018(2) 0.014(2) C
C9 0.036(3) 0.035(3) 0.079(4) 0.012(2) 0.004(3) 0.017(3) C
C10 0.034(3) 0.033(3) 0.041(3) 0.010(2) 0.004(2) 0.011(2) C
C11 0.036(3) 0.033(3) 0.042(3) 0.007(2) 0.001(2) 0.009(2) C
C12 0.041(3) 0.044(3) 0.047(3) 0.005(3) 0.003(3) 0.007(3) C
C13 0.041(3) 0.041(3) 0.053(3) 0.002(3) 0.008(3) 0.012(3) C
C14 0.038(3) 0.036(3) 0.045(3) 0.009(2) 0.010(2) 0.012(3) C
C15 0.033(3) 0.034(3) 0.041(3) 0.008(2) 0.003(2) 0.010(2) C
C16 0.046(3) 0.037(3) 0.040(3) 0.011(3) 0.002(3) 0.011(3) C
C17 0.031(3) 0.033(3) 0.043(3) 0.006(2) 0.002(2) 0.014(2) C
C18 0.040(3) 0.036(3) 0.048(3) 0.007(2) 0.015(2) 0.014(3) C
C19 0.054(3) 0.041(3) 0.058(4) 0.021(3) 0.016(3) 0.013(3) C
C20 0.049(3) 0.048(3) 0.057(4) 0.018(3) 0.010(3) 0.018(3) C
C21 0.031(3) 0.039(3) 0.048(3) 0.002(2) 0.007(2) 0.016(3) C
C22 0.032(3) 0.033(3) 0.045(3) 0.009(2) 0.006(2) 0.013(2) C
C23 0.034(3) 0.038(3) 0.048(3) 0.009(2) 0.009(2) 0.017(3) C
C24 0.050(2) 0.032(2) 0.044(1) 0.009(2) 0.001(1) 0.008(1) C
C25 0.057(2) 0.051(2) 0.052(1) 0.015(2) 0.009(1) 0.005(1) C
C26 0.081(2) 0.069(3) 0.056(1) 0.016(2) 0.020(2) 0.002(2) C
C27 0.102(3) 0.061(3) 0.046(1) 0.014(3) 0.010(1) 0.004(1) C
C28 0.087(2) 0.058(2) 0.046(1) 0.012(2) -0.008(1) 0.003(1) C
C29 0.059(2) 0.047(2) 0.048(1) 0.007(2) -0.006(1) 0.004(1) C
C30 0.035(2) 0.043(2) 0.048(1) 0.010(2) 0.005(1) 0.015(1) C
C31 0.046(2) 0.047(2) 0.050(1) 0.015(2) 0.010(1) 0.014(1) C
C32 0.065(3) 0.059(2) 0.053(2) 0.017(2) 0.018(2) 0.014(1) C
C33 0.075(3) 0.064(3) 0.052(1) 0.012(2) 0.017(1) 0.019(1) C
C34 0.080(3) 0.058(2) 0.054(2) 0.013(2) 0.013(2) 0.024(2) C
C35 0.060(2) 0.047(2) 0.052(2) 0.014(2) 0.009(1) 0.021(1) C
C36 0.046(3) 0.047(2) 0.046(1) 0.010(2) 0.017(1) 0.012(1) C
C37 0.059(2) 0.055(2) 0.048(1) 0.015(2) 0.019(1) 0.018(1) C
C38 0.083(3) 0.077(2) 0.049(1) 0.025(3) 0.020(2) 0.022(1) C
C39 0.099(4) 0.086(3) 0.046(1) 0.014(3) 0.014(1) 0.011(1) C
C40 0.131(4) 0.068(2) 0.050(1) 0.003(3) 0.019(2) 0.002(1) C
C41 0.102(3) 0.050(2) 0.051(1) 0.009(2) 0.022(2) 0.007(1) C
C42 0.041(2) 0.032(2) 0.052(1) 0.010(2) 0.002(1) 0.015(1) C
C43 0.049(2) 0.042(2) 0.050(2) 0.011(1) 0.005(1) 0.017(1) C
C44 0.070(2) 0.060(3) 0.051(2) 0.013(2) 0.004(1) 0.020(1) C
C45 0.079(2) 0.057(3) 0.057(1) 0.013(2) -0.010(1) 0.021(1) C
C46 0.062(2) 0.051(2) 0.068(2) 0.015(2) -0.015(1) 0.019(2) C
C47 0.045(2) 0.045(2) 0.064(2) 0.014(2) -0.005(1) 0.016(2) C
C1Ch 0.089(3) 0.123(2) 0.072(1) 0.028(2) 0.013(2) 0.026(1) C
Cl1Ch 0.153(2) 0.277(3) 0.123(1) 0.094(2) 0.055(1) 0.116(2) Cl
Cl2Ch 0.190(2) 0.126(2) 0.167(2) 0.053(1) -0.002(2) 0.021(1) Cl
Cl3Ch 0.185(2) 0.231(2) 0.106(1) 0.122(2) 0.058(1) 0.050(1) Cl

# 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
N1 C2 1.322(5) 1_555 1_555 no
N1 C10 1.363(5) 1_555 1_555 no
N2 C6 1.328(5) 1_555 1_555 no
N2 C17 1.364(5) 1_555 1_555 no
C1 C2 1.517(6) 1_555 1_555 no
C1 C8 1.528(6) 1_555 1_555 no
C1 C9 1.517(6) 1_555 1_555 no
C2 C3 1.405(6) 1_555 1_555 no
C3 C4 1.529(6) 1_555 1_555 no
C3 C16 1.370(6) 1_555 1_555 no
C4 C5 1.531(6) 1_555 1_555 no
C5 C6 1.507(6) 1_555 1_555 no
C5 C9 1.534(6) 1_555 1_555 no
C6 C7 1.409(6) 1_555 1_555 no
C7 C8 1.518(6) 1_555 1_555 no
C7 C23 1.372(6) 1_555 1_555 no
C10 C11 1.427(6) 1_555 1_555 no
C10 C15 1.425(6) 1_555 1_555 no
C11 C12 1.368(6) 1_555 1_555 no
C11 C24 1.486(5) 1_555 1_555 no
C12 C13 1.391(6) 1_555 1_555 no
C13 C14 1.372(6) 1_555 1_555 no
C14 C15 1.431(6) 1_555 1_555 no
C14 C30 1.494(5) 1_555 1_555 no
C15 C16 1.409(6) 1_555 1_555 no
C17 C18 1.431(6) 1_555 1_555 no
C17 C22 1.409(6) 1_555 1_555 no
C18 C19 1.374(6) 1_555 1_555 no
C18 C36 1.494(5) 1_555 1_555 no
C19 C20 1.405(6) 1_555 1_555 no
C20 C21 1.378(6) 1_555 1_555 no
C21 C22 1.436(6) 1_555 1_555 no
C21 C42 1.488(5) 1_555 1_555 no
C22 C23 1.409(6) 1_555 1_555 no
C24 C25 1.391(2) 1_555 1_555 no
C24 C29 1.391(2) 1_555 1_555 no
C25 C26 1.382(2) 1_555 1_555 no
C26 C27 1.377(2) 1_555 1_555 no
C27 C28 1.377(2) 1_555 1_555 no
C28 C29 1.382(2) 1_555 1_555 no
C30 C31 1.391(2) 1_555 1_555 no
C30 C35 1.391(2) 1_555 1_555 no
C31 C32 1.382(2) 1_555 1_555 no
C32 C33 1.377(2) 1_555 1_555 no
C33 C34 1.377(2) 1_555 1_555 no
C34 C35 1.382(2) 1_555 1_555 no
C36 C37 1.391(2) 1_555 1_555 no
C36 C41 1.391(2) 1_555 1_555 no
C37 C38 1.382(2) 1_555 1_555 no
C38 C39 1.377(2) 1_555 1_555 no
C39 C40 1.377(2) 1_555 1_555 no
C40 C41 1.382(2) 1_555 1_555 no
C42 C43 1.391(2) 1_555 1_555 no
C42 C47 1.391(2) 1_555 1_555 no
C43 C44 1.382(2) 1_555 1_555 no
C44 C45 1.377(2) 1_555 1_555 no
C45 C46 1.377(2) 1_555 1_555 no
C46 C47 1.382(2) 1_555 1_555 no
C1Ch Cl1Ch 1.707(2) 1_555 1_555 no
C1Ch Cl2Ch 1.707(2) 1_555 1_555 no
C1Ch Cl3Ch 1.707(2) 1_555 1_555 no

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 N1 C10 119.5(4) 1_555 1_555 1_555 no
C6 N2 C17 119.6(4) 1_555 1_555 1_555 no
C2 C1 C8 112.3(4) 1_555 1_555 1_555 no
C2 C1 C9 110.3(4) 1_555 1_555 1_555 no
C8 C1 C9 109.4(4) 1_555 1_555 1_555 no
N1 C2 C1 115.1(4) 1_555 1_555 1_555 no
N1 C2 C3 122.8(4) 1_555 1_555 1_555 no
C1 C2 C3 122.1(4) 1_555 1_555 1_555 no
C2 C3 C4 120.8(4) 1_555 1_555 1_555 no
C2 C3 C16 118.3(4) 1_555 1_555 1_555 no
C4 C3 C16 120.8(4) 1_555 1_555 1_555 no
C3 C4 C5 113.2(4) 1_555 1_555 1_555 no
C4 C5 C6 111.3(4) 1_555 1_555 1_555 no
C4 C5 C9 108.4(4) 1_555 1_555 1_555 no
C6 C5 C9 110.7(4) 1_555 1_555 1_555 no
N2 C6 C5 115.4(4) 1_555 1_555 1_555 no
N2 C6 C7 122.3(4) 1_555 1_555 1_555 no
C5 C6 C7 122.3(4) 1_555 1_555 1_555 no
C6 C7 C8 120.9(4) 1_555 1_555 1_555 no
C6 C7 C23 118.5(4) 1_555 1_555 1_555 no
C8 C7 C23 120.5(4) 1_555 1_555 1_555 no
C1 C8 C7 113.0(4) 1_555 1_555 1_555 no
C1 C9 C5 108.7(4) 1_555 1_555 1_555 no
N1 C10 C11 118.1(4) 1_555 1_555 1_555 no
N1 C10 C15 121.8(4) 1_555 1_555 1_555 no
C11 C10 C15 120.1(4) 1_555 1_555 1_555 no
C10 C11 C12 118.0(4) 1_555 1_555 1_555 no
C10 C11 C24 122.5(4) 1_555 1_555 1_555 no
C12 C11 C24 119.5(4) 1_555 1_555 1_555 no
C11 C12 C13 122.3(4) 1_555 1_555 1_555 no
C12 C13 C14 121.8(4) 1_555 1_555 1_555 no
C13 C14 C15 118.3(4) 1_555 1_555 1_555 no
C13 C14 C30 118.5(4) 1_555 1_555 1_555 no
C15 C14 C30 123.2(4) 1_555 1_555 1_555 no
C10 C15 C14 119.4(4) 1_555 1_555 1_555 no
C10 C15 C16 116.4(4) 1_555 1_555 1_555 no
C14 C15 C16 124.1(4) 1_555 1_555 1_555 no
C3 C16 C15 121.1(4) 1_555 1_555 1_555 no
N2 C17 C18 117.7(4) 1_555 1_555 1_555 no
N2 C17 C22 121.3(4) 1_555 1_555 1_555 no
C18 C17 C22 121.0(4) 1_555 1_555 1_555 no
C17 C18 C19 117.2(4) 1_555 1_555 1_555 no
C17 C18 C36 123.6(4) 1_555 1_555 1_555 no
C19 C18 C36 119.3(4) 1_555 1_555 1_555 no
C18 C19 C20 122.7(4) 1_555 1_555 1_555 no
C19 C20 C21 121.0(4) 1_555 1_555 1_555 no
C20 C21 C22 118.4(4) 1_555 1_555 1_555 no
C20 C21 C42 118.9(4) 1_555 1_555 1_555 no
C22 C21 C42 122.7(4) 1_555 1_555 1_555 no
C17 C22 C21 119.7(4) 1_555 1_555 1_555 no
C17 C22 C23 117.7(4) 1_555 1_555 1_555 no
C21 C22 C23 122.3(4) 1_555 1_555 1_555 no
C7 C23 C22 120.1(4) 1_555 1_555 1_555 no
C11 C24 C25 122.3(3) 1_555 1_555 1_555 no
C11 C24 C29 119.7(3) 1_555 1_555 1_555 no
C25 C24 C29 118.0(2) 1_555 1_555 1_555 no
C24 C25 C26 121.0(2) 1_555 1_555 1_555 no
C25 C26 C27 120.0(2) 1_555 1_555 1_555 no
C26 C27 C28 120.0(3) 1_555 1_555 1_555 no
C27 C28 C29 120.0(2) 1_555 1_555 1_555 no
C24 C29 C28 121.0(2) 1_555 1_555 1_555 no
C14 C30 C31 122.4(3) 1_555 1_555 1_555 no
C14 C30 C35 119.5(3) 1_555 1_555 1_555 no
C31 C30 C35 118.0(2) 1_555 1_555 1_555 no
C30 C31 C32 121.0(2) 1_555 1_555 1_555 no
C31 C32 C33 120.0(2) 1_555 1_555 1_555 no
C32 C33 C34 120.0(2) 1_555 1_555 1_555 no
C33 C34 C35 120.0(2) 1_555 1_555 1_555 no
C30 C35 C34 121.0(2) 1_555 1_555 1_555 no
C18 C36 C37 122.5(3) 1_555 1_555 1_555 no
C18 C36 C41 119.5(3) 1_555 1_555 1_555 no
C37 C36 C41 118.0(2) 1_555 1_555 1_555 no
C36 C37 C38 121.0(2) 1_555 1_555 1_555 no
C37 C38 C39 120.0(2) 1_555 1_555 1_555 no
C38 C39 C40 120.0(3) 1_555 1_555 1_555 no
C39 C40 C41 120.0(2) 1_555 1_555 1_555 no
C36 C41 C40 121.0(2) 1_555 1_555 1_555 no
C21 C42 C43 121.4(3) 1_555 1_555 1_555 no
C21 C42 C47 120.6(3) 1_555 1_555 1_555 no
C43 C42 C47 118.0(2) 1_555 1_555 1_555 no
C42 C43 C44 121.0(2) 1_555 1_555 1_555 no
C43 C44 C45 120.0(2) 1_555 1_555 1_555 no
C44 C45 C46 120.0(3) 1_555 1_555 1_555 no
C45 C46 C47 120.0(2) 1_555 1_555 1_555 no
C42 C47 C46 121.0(2) 1_555 1_555 1_555 no
Cl1Ch C1Ch Cl2Ch 111.3(2) 1_555 1_555 1_555 no
Cl1Ch C1Ch Cl3Ch 111.3(2) 1_555 1_555 1_555 no
Cl2Ch C1Ch Cl3Ch 111.2(2) 1_555 1_555 1_555 no

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
C10 N1 C2 C1 174.5(3) 1_555 1_555 1_555 1_555 no
C10 N1 C2 C3 -2.9(6) 1_555 1_555 1_555 1_555 no
C2 N1 C10 C11 -177.7(4) 1_555 1_555 1_555 1_555 no
C2 N1 C10 C15 1.1(6) 1_555 1_555 1_555 1_555 no
C17 N2 C6 C5 -179.8(4) 1_555 1_555 1_555 1_555 no
C17 N2 C6 C7 -0.7(6) 1_555 1_555 1_555 1_555 no
C6 N2 C17 C18 174.3(4) 1_555 1_555 1_555 1_555 no
C6 N2 C17 C22 -5.7(6) 1_555 1_555 1_555 1_555 no
C8 C1 C2 N1 80.4(5) 1_555 1_555 1_555 1_555 no
C8 C1 C2 C3 -102.3(5) 1_555 1_555 1_555 1_555 no
C9 C1 C2 N1 -157.3(3) 1_555 1_555 1_555 1_555 no
C9 C1 C2 C3 20.0(5) 1_555 1_555 1_555 1_555 no
C2 C1 C8 C7 77.9(5) 1_555 1_555 1_555 1_555 no
C9 C1 C8 C7 -45.0(5) 1_555 1_555 1_555 1_555 no
C2 C1 C9 C5 -55.6(4) 1_555 1_555 1_555 1_555 no
C8 C1 C9 C5 68.4(5) 1_555 1_555 1_555 1_555 no
N1 C2 C3 C4 -179.7(4) 1_555 1_555 1_555 1_555 no
N1 C2 C3 C16 3.1(6) 1_555 1_555 1_555 1_555 no
C1 C2 C3 C4 3.2(6) 1_555 1_555 1_555 1_555 no
C1 C2 C3 C16 -174.1(4) 1_555 1_555 1_555 1_555 no
C2 C3 C4 C5 9.9(6) 1_555 1_555 1_555 1_555 no
C16 C3 C4 C5 -172.9(4) 1_555 1_555 1_555 1_555 no
C2 C3 C16 C15 -1.4(6) 1_555 1_555 1_555 1_555 no
C4 C3 C16 C15 -178.7(4) 1_555 1_555 1_555 1_555 no
C3 C4 C5 C6 77.2(5) 1_555 1_555 1_555 1_555 no
C3 C4 C5 C9 -44.8(5) 1_555 1_555 1_555 1_555 no
C4 C5 C6 N2 75.2(5) 1_555 1_555 1_555 1_555 no
C4 C5 C6 C7 -103.9(5) 1_555 1_555 1_555 1_555 no
C9 C5 C6 N2 -164.2(4) 1_555 1_555 1_555 1_555 no
C9 C5 C6 C7 16.7(5) 1_555 1_555 1_555 1_555 no
C4 C5 C9 C1 69.4(4) 1_555 1_555 1_555 1_555 no
C6 C5 C9 C1 -53.0(5) 1_555 1_555 1_555 1_555 no
N2 C6 C7 C8 -173.2(4) 1_555 1_555 1_555 1_555 no
N2 C6 C7 C23 5.4(6) 1_555 1_555 1_555 1_555 no
C5 C6 C7 C8 5.9(6) 1_555 1_555 1_555 1_555 no
C5 C6 C7 C23 -175.5(4) 1_555 1_555 1_555 1_555 no
C6 C7 C8 C1 8.6(6) 1_555 1_555 1_555 1_555 no
C23 C7 C8 C1 -170.0(4) 1_555 1_555 1_555 1_555 no
C6 C7 C23 C22 -3.7(6) 1_555 1_555 1_555 1_555 no
C8 C7 C23 C22 175.0(4) 1_555 1_555 1_555 1_555 no
N1 C10 C11 C12 177.8(4) 1_555 1_555 1_555 1_555 no
N1 C10 C11 C24 -2.3(6) 1_555 1_555 1_555 1_555 no
C15 C10 C11 C12 -1.0(6) 1_555 1_555 1_555 1_555 no
C15 C10 C11 C24 178.9(4) 1_555 1_555 1_555 1_555 no
N1 C10 C15 C14 -175.9(4) 1_555 1_555 1_555 1_555 no
N1 C10 C15 C16 0.4(6) 1_555 1_555 1_555 1_555 no
C11 C10 C15 C14 2.8(6) 1_555 1_555 1_555 1_555 no
C11 C10 C15 C16 179.2(4) 1_555 1_555 1_555 1_555 no
C10 C11 C12 C13 -1.8(7) 1_555 1_555 1_555 1_555 no
C24 C11 C12 C13 178.3(4) 1_555 1_555 1_555 1_555 no
C10 C11 C24 C25 48.7(5) 1_555 1_555 1_555 1_555 no
C10 C11 C24 C29 -133.0(3) 1_555 1_555 1_555 1_555 no
C12 C11 C24 C25 -131.4(4) 1_555 1_555 1_555 1_555 no
C12 C11 C24 C29 46.9(5) 1_555 1_555 1_555 1_555 no
C11 C12 C13 C14 2.7(7) 1_555 1_555 1_555 1_555 no
C12 C13 C14 C15 -0.8(7) 1_555 1_555 1_555 1_555 no
C12 C13 C14 C30 -179.4(4) 1_555 1_555 1_555 1_555 no
C13 C14 C15 C10 -1.9(6) 1_555 1_555 1_555 1_555 no
C13 C14 C15 C16 -178.0(4) 1_555 1_555 1_555 1_555 no
C30 C14 C15 C10 176.6(4) 1_555 1_555 1_555 1_555 no
C30 C14 C15 C16 0.6(6) 1_555 1_555 1_555 1_555 no
C13 C14 C30 C31 -126.6(4) 1_555 1_555 1_555 1_555 no
C13 C14 C30 C35 48.5(5) 1_555 1_555 1_555 1_555 no
C15 C14 C30 C31 54.8(5) 1_555 1_555 1_555 1_555 no
C15 C14 C30 C35 -130.0(4) 1_555 1_555 1_555 1_555 no
C10 C15 C16 C3 -0.2(6) 1_555 1_555 1_555 1_555 no
C14 C15 C16 C3 176.0(4) 1_555 1_555 1_555 1_555 no
N2 C17 C18 C19 -179.3(4) 1_555 1_555 1_555 1_555 no
N2 C17 C18 C36 0.4(6) 1_555 1_555 1_555 1_555 no
C22 C17 C18 C19 0.8(6) 1_555 1_555 1_555 1_555 no
C22 C17 C18 C36 -179.6(4) 1_555 1_555 1_555 1_555 no
N2 C17 C22 C21 -178.8(4) 1_555 1_555 1_555 1_555 no
N2 C17 C22 C23 7.3(6) 1_555 1_555 1_555 1_555 no
C18 C17 C22 C21 1.1(6) 1_555 1_555 1_555 1_555 no
C18 C17 C22 C23 -172.8(4) 1_555 1_555 1_555 1_555 no
C17 C18 C19 C20 -1.4(7) 1_555 1_555 1_555 1_555 no
C36 C18 C19 C20 178.9(4) 1_555 1_555 1_555 1_555 no
C17 C18 C36 C37 -40.0(5) 1_555 1_555 1_555 1_555 no
C17 C18 C36 C41 141.3(4) 1_555 1_555 1_555 1_555 no
C19 C18 C36 C37 139.6(4) 1_555 1_555 1_555 1_555 no
C19 C18 C36 C41 -39.1(5) 1_555 1_555 1_555 1_555 no
C18 C19 C20 C21 0.1(7) 1_555 1_555 1_555 1_555 no
C19 C20 C21 C22 1.9(7) 1_555 1_555 1_555 1_555 no
C19 C20 C21 C42 -178.4(4) 1_555 1_555 1_555 1_555 no
C20 C21 C22 C17 -2.4(6) 1_555 1_555 1_555 1_555 no
C20 C21 C22 C23 171.2(4) 1_555 1_555 1_555 1_555 no
C42 C21 C22 C17 177.9(4) 1_555 1_555 1_555 1_555 no
C42 C21 C22 C23 -8.5(6) 1_555 1_555 1_555 1_555 no
C20 C21 C42 C43 130.6(4) 1_555 1_555 1_555 1_555 no
C20 C21 C42 C47 -47.5(5) 1_555 1_555 1_555 1_555 no
C22 C21 C42 C43 -49.8(5) 1_555 1_555 1_555 1_555 no
C22 C21 C42 C47 132.2(3) 1_555 1_555 1_555 1_555 no
C17 C22 C23 C7 -2.4(6) 1_555 1_555 1_555 1_555 no
C21 C22 C23 C7 -176.2(4) 1_555 1_555 1_555 1_555 no
C11 C24 C25 C26 178.3(3) 1_555 1_555 1_555 1_555 no
C11 C24 C29 C28 -178.4(3) 1_555 1_555 1_555 1_555 no
C14 C30 C31 C32 175.2(3) 1_555 1_555 1_555 1_555 no
C14 C30 C35 C34 -175.4(3) 1_555 1_555 1_555 1_555 no
C18 C36 C37 C38 -178.7(3) 1_555 1_555 1_555 1_555 no
C18 C36 C41 C40 178.7(3) 1_555 1_555 1_555 1_555 no
C21 C42 C43 C44 -178.1(3) 1_555 1_555 1_555 1_555 no
C21 C42 C47 C46 178.1(3) 1_555 1_555 1_555 1_555 no