# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
# 
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data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1813220'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'5,5,11,11-tetrabutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11- diazadibenzo[ef,kl]heptalene-5,11-diium-bromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C56 H66 N2)+, 2(Br)-, 1(C5 H5 N), 1.8(C4 H8 O), [+ solvent]
;
_chemical_formula_sum            'C68.20 H85.40 Br2 N3 O1.80'
_chemical_formula_weight         1135.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.465(3)
_cell_length_b                   15.707(3)
_cell_length_c                   25.981(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.398(3)
_cell_angle_gamma                90
_cell_volume                     6680(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    17921
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      20.85

_exptl_crystal_description       chip
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.255
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_process_details   
;
NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_special_details          
;
 NUMSTD=0,FUDGE=0.01,TEMP=22.0,DIRECT=0.0,SCANUM=1,XDIST=127.4,MITH=N
 ABSCOR=Y,DECAY=N,REDUN=Y,DECPAR=0.0,AVERAGE=N,ABSTYPE=NUM2,MODIFY=N
 ABSAV=0.9909,ABSMIN=0.9769,ABSMAX=1.0000,ABSLS=1.0,
 FACES=0,GRIDA=6,GRIDB=6,GRIDC=6,TYPE=0
 Frame N=1,PHI=0.0,CHI=0.0,OMEGA=5.0,225.0,5.0,COUPLE=0.00
 Frame N=2,PHI=180.0,CHI=0.0,OMEGA=5.0,225.0,5.0,COUPLE=0.00
 Frame N=3,PHI=90.0,CHI=0.0,OMEGA=5.0,225.0,5.0,COUPLE=0.00
 U-matrix U11=0.021287,U12=0.055185,U13=0.018497,U21=0.043574,
          000267,U23=-0.016746,U31=-0.036956,U32=0.031472,U33=-0.032575
;
_diffrn_reflns_number            6992
_diffrn_reflns_av_unetI/netI     0.1141
_diffrn_reflns_av_R_equivalents  0.2525
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.087
_diffrn_reflns_theta_max         20.859
_diffrn_reflns_theta_full        20.859
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6992
_reflns_number_gt                2979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.'
_computing_publication_material  'Spek, A.L. (2009). Acta Cryst. D65, 148-155.'
# PLATON (Spek, 2009)
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6992
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.1276
_refine_ls_wR_factor_ref         0.3937
_refine_ls_wR_factor_gt          0.3386
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.2806(5) 0.3129(6) 0.2353(4) 0.074(3) Uani 1 1 d . . . . .
N1' N -0.0616(6) 0.3104(7) 0.2586(4) 0.084(3) Uani 1 1 d . . . . .
C1 C 0.1294(5) 0.3060(5) 0.2776(2) 0.062(3) Uani 1 1 d G . . . .
C2 C 0.2085(5) 0.3343(5) 0.3053(3) 0.073(4) Uani 1 1 d G . . . .
C3 C 0.2441(4) 0.3219(5) 0.3617(3) 0.079(4) Uani 1 1 d G . . . .
C4 C 0.2006(5) 0.2812(5) 0.3903(2) 0.082(4) Uani 1 1 d G . . . .
H4 H 0.2244 0.2730 0.4280 0.114 Uiso 1 1 calc R U . . .
C3' C 0.1215(5) 0.2529(5) 0.3626(3) 0.076(4) Uani 1 1 d G . . . .
C2' C 0.0859(4) 0.2653(5) 0.3062(3) 0.079(4) Uani 1 1 d G . . . .
C5 C 0.0895(5) 0.3140(5) 0.2169(2) 0.070(3) Uani 1 1 d G . . . .
C6 C 0.1303(4) 0.2852(5) 0.1829(3) 0.073(3) Uani 1 1 d G . . . .
C7 C 0.0941(6) 0.2927(5) 0.1263(3) 0.074(4) Uani 1 1 d G . . . .
C8 C 0.0170(6) 0.3289(5) 0.1036(2) 0.094(5) Uani 1 1 d G . . . .
H8 H -0.0073 0.3339 0.0656 0.131 Uiso 1 1 calc R U . . .
C7' C -0.0239(4) 0.3577(5) 0.1375(4) 0.097(5) Uani 1 1 d G . . . .
C6' C 0.0124(5) 0.3503(5) 0.1942(3) 0.075(3) Uani 1 1 d G . . . .
C9 C 0.2503(7) 0.3787(7) 0.2700(5) 0.089(4) Uani 1 1 d . . . . .
H9A H 0.2967 0.4110 0.2935 0.115 Uiso 1 1 calc R U . . .
H9B H 0.2124 0.4183 0.2453 0.115 Uiso 1 1 calc R U . . .
C9' C -0.0001(7) 0.2380(7) 0.2762(5) 0.084(4) Uani 1 1 d . . . . .
H9'1 H -0.0168 0.1996 0.2996 0.109 Uiso 1 1 calc R U . . .
H9'2 H -0.0017 0.2064 0.2438 0.109 Uiso 1 1 calc R U . . .
C10 C 0.2146(7) 0.2491(7) 0.2083(4) 0.075(4) Uani 1 1 d . . . . .
H10A H 0.2286 0.2196 0.1800 0.098 Uiso 1 1 calc R U . . .
H10B H 0.2137 0.2072 0.2355 0.098 Uiso 1 1 calc R U . . .
C10' C -0.0289(7) 0.3811(7) 0.2333(5) 0.081(4) Uani 1 1 d . . . . .
H10C H 0.0101 0.4140 0.2624 0.105 Uiso 1 1 calc R U . . .
H10D H -0.0735 0.4188 0.2136 0.105 Uiso 1 1 calc R U . . .
C11 C 0.3296(4) 0.3538(5) 0.3915(3) 0.069(3) Uani 1 1 d G . . . .
C12 C 0.3861(5) 0.2946(4) 0.4225(3) 0.093(4) Uani 1 1 d G . . . .
H12 H 0.3708 0.2380 0.4231 0.131 Uiso 1 1 calc R U . . .
C13 C 0.4653(5) 0.3201(6) 0.4527(3) 0.100(5) Uani 1 1 d G . . . .
H13 H 0.5030 0.2805 0.4735 0.140 Uiso 1 1 calc R U . . .
C14 C 0.4880(4) 0.4047(6) 0.4518(3) 0.104(5) Uani 1 1 d G . . . .
H14 H 0.5410 0.4218 0.4720 0.145 Uiso 1 1 calc R U . . .
C15 C 0.4316(5) 0.4639(4) 0.4208(3) 0.091(4) Uani 1 1 d G . . . .
H15 H 0.4468 0.5205 0.4202 0.127 Uiso 1 1 calc R U . . .
C16 C 0.3524(5) 0.4384(5) 0.3906(3) 0.087(4) Uani 1 1 d G . . . .
H16 H 0.3146 0.4780 0.3698 0.121 Uiso 1 1 calc R U . . .
C11' C 0.0852(5) 0.2068(9) 0.3972(5) 0.086(4) Uani 1 1 d G . . . .
C12' C 0.0597(7) 0.1229(9) 0.3858(4) 0.113(5) Uani 1 1 d G . . . .
H12' H 0.0659 0.0953 0.3558 0.158 Uiso 1 1 calc R U . . .
C13' C 0.0250(7) 0.0803(6) 0.4191(6) 0.148(7) Uani 1 1 d G . . . .
H13' H 0.0080 0.0241 0.4115 0.207 Uiso 1 1 calc R U . . .
C14' C 0.0158(6) 0.1216(11) 0.4639(5) 0.151(8) Uani 1 1 d G . . . .
H14' H -0.0074 0.0931 0.4862 0.211 Uiso 1 1 calc R U . . .
C15' C 0.0413(7) 0.2055(11) 0.4754(4) 0.138(7) Uani 1 1 d G . . . .
H15' H 0.0351 0.2332 0.5053 0.194 Uiso 1 1 calc R U . . .
C16' C 0.0760(7) 0.2481(6) 0.4420(6) 0.117(6) Uani 1 1 d G . . . .
H16' H 0.0930 0.3043 0.4497 0.163 Uiso 1 1 calc R U . . .
C17 C 0.1298(5) 0.2617(8) 0.0869(4) 0.077(4) Uani 1 1 d G . . . .
C18 C 0.1559(6) 0.1776(7) 0.0896(4) 0.096(5) Uani 1 1 d G . . . .
H18 H 0.1507 0.1415 0.1165 0.135 Uiso 1 1 calc R U . . .
C19 C 0.1897(5) 0.1476(6) 0.0519(5) 0.124(6) Uani 1 1 d G . . . .
H19 H 0.2072 0.0914 0.0537 0.173 Uiso 1 1 calc R U . . .
C20 C 0.1974(5) 0.2016(10) 0.0116(4) 0.118(6) Uani 1 1 d G . . . .
H20 H 0.2201 0.1814 -0.0136 0.165 Uiso 1 1 calc R U . . .
C21 C 0.1713(6) 0.2856(9) 0.0089(4) 0.116(6) Uani 1 1 d G . . . .
H21 H 0.1765 0.3217 -0.0181 0.162 Uiso 1 1 calc R U . . .
C22 C 0.1375(5) 0.3156(5) 0.0466(5) 0.103(5) Uani 1 1 d G . . . .
H22 H 0.1200 0.3718 0.0448 0.144 Uiso 1 1 calc R U . . .
C17' C -0.1068(5) 0.4001(7) 0.1092(4) 0.099(4) Uani 1 1 d G . . . .
C18' C -0.1694(7) 0.3541(7) 0.0715(4) 0.150(7) Uani 1 1 d G . . . .
H18' H -0.1608 0.2979 0.0636 0.210 Uiso 1 1 calc R U . . .
C19' C -0.2450(6) 0.3921(10) 0.0454(4) 0.173(9) Uani 1 1 d G . . . .
H19' H -0.2869 0.3614 0.0202 0.242 Uiso 1 1 calc R U . . .
C20' C -0.2579(5) 0.4761(11) 0.0572(5) 0.181(10) Uani 1 1 d G . . . .
H20' H -0.3084 0.5015 0.0397 0.253 Uiso 1 1 calc R U . . .
C21' C -0.1953(9) 0.5221(7) 0.0949(6) 0.168(8) Uani 1 1 d G . . . .
H21' H -0.2039 0.5783 0.1027 0.235 Uiso 1 1 calc R U . . .
C22' C -0.1197(7) 0.4841(7) 0.1209(4) 0.120(5) Uani 1 1 d G . . . .
H22' H -0.0778 0.5149 0.1462 0.168 Uiso 1 1 calc R U . . .
C23 C 0.3556(7) 0.2663(6) 0.2713(5) 0.085(4) Uani 1 1 d . . . . .
H23A H 0.3426 0.2397 0.3009 0.110 Uiso 1 1 calc R U . . .
H23B H 0.3670 0.2209 0.2497 0.110 Uiso 1 1 calc R U . . .
C23' C -0.0766(9) 0.3455(10) 0.3085(5) 0.101(5) Uani 1 1 d . . . . .
H23C H -0.1088 0.3970 0.2976 0.131 Uiso 1 1 calc R U . . .
H23D H -0.0243 0.3615 0.3354 0.131 Uiso 1 1 calc R U . . .
C24 C 0.4310(7) 0.3163(8) 0.2957(5) 0.085(4) Uani 1 1 d . . . . .
H24A H 0.4237 0.3572 0.3216 0.110 Uiso 1 1 calc R U . . .
H24B H 0.4431 0.3473 0.2672 0.110 Uiso 1 1 calc R U . . .
C24' C -0.1196(10) 0.2867(13) 0.3363(7) 0.135(6) Uani 1 1 d . . . . .
H24E H -0.1689 0.2665 0.3081 0.176 Uiso 0.4846 1 calc R U P A 1
H24F H -0.0847 0.2376 0.3494 0.176 Uiso 0.4846 1 calc R U P A 1
H24C H -0.0875 0.2363 0.3512 0.176 Uiso 0.5154 1 calc R U P B 2
H24D H -0.1733 0.2701 0.3116 0.176 Uiso 0.5154 1 calc R U P B 2
C25 C 0.5023(8) 0.2564(10) 0.3254(6) 0.129(6) Uani 1 1 d . . . . .
H25A H 0.5076 0.2132 0.3002 0.168 Uiso 1 1 calc R U . . .
H25B H 0.4919 0.2280 0.3555 0.168 Uiso 1 1 calc R U . . .
C25' C -0.140(2) 0.313(3) 0.3754(18) 0.118(12) Uiso 0.4846 1 d . . P C 1
H25C H -0.1795 0.3576 0.3611 0.153 Uiso 0.4846 1 calc R U P C 1
H25D H -0.0917 0.3388 0.4017 0.153 Uiso 0.4846 1 calc R U P C 1
C25" C -0.126(2) 0.356(2) 0.3894(15) 0.141(14) Uiso 0.5154 1 d . . P C 2
H25E H -0.0718 0.3716 0.4145 0.183 Uiso 0.5154 1 calc R U P C 2
H25F H -0.1558 0.4079 0.3742 0.183 Uiso 0.5154 1 calc R U P C 2
C26 C 0.5822(10) 0.3090(13) 0.3478(8) 0.198(10) Uani 1 1 d . . . . .
H26A H 0.5955 0.3314 0.3176 0.258 Uiso 1 1 calc R U . . .
H26B H 0.6258 0.2730 0.3697 0.258 Uiso 1 1 calc R U . . .
H26C H 0.5747 0.3550 0.3698 0.258 Uiso 1 1 calc R U . . .
C26' C -0.179(2) 0.245(3) 0.4110(15) 0.150(15) Uiso 0.4846 1 d . . P C 1
H26D H -0.2331 0.2292 0.3885 0.195 Uiso 0.4846 1 calc R U P C 1
H26E H -0.1802 0.2735 0.4435 0.195 Uiso 0.4846 1 calc R U P C 1
H26F H -0.1450 0.1956 0.4212 0.195 Uiso 0.4846 1 calc R U P C 1
C26" C -0.169(2) 0.304(2) 0.4157(14) 0.136(12) Uiso 0.5154 1 d . . P C 2
H26G H -0.2213 0.2891 0.3896 0.177 Uiso 0.5154 1 calc R U P C 2
H26H H -0.1765 0.3357 0.4454 0.177 Uiso 0.5154 1 calc R U P C 2
H26I H -0.1380 0.2538 0.4299 0.177 Uiso 0.5154 1 calc R U P C 2
C27 C 0.2989(8) 0.3654(8) 0.1899(5) 0.090(4) Uani 1 1 d . . . . .
H27A H 0.2477 0.3873 0.1646 0.126 Uiso 1 1 calc R U . . .
H27B H 0.3326 0.4138 0.2071 0.126 Uiso 1 1 calc R U . . .
C27' C -0.1386(8) 0.2743(9) 0.2171(5) 0.110(5) Uani 1 1 d . . . . .
H27C H -0.1518 0.2219 0.2318 0.154 Uiso 1 1 calc R U . . .
H27D H -0.1270 0.2597 0.1843 0.154 Uiso 1 1 calc R U . . .
C28 C 0.3417(8) 0.3164(9) 0.1571(5) 0.093(4) Uani 1 1 d . . . . .
H28A H 0.3925 0.2922 0.1815 0.131 Uiso 1 1 calc R U . . .
H28B H 0.3071 0.2706 0.1367 0.131 Uiso 1 1 calc R U . . .
C28' C -0.2158(8) 0.3324(10) 0.1998(5) 0.118(5) Uani 1 1 d . . . . .
H28C H -0.2288 0.3489 0.2318 0.165 Uiso 1 1 calc R U . . .
H28D H -0.2062 0.3835 0.1820 0.165 Uiso 1 1 calc R U . . .
C29 C 0.3582(9) 0.3792(10) 0.1185(6) 0.115(5) Uani 1 1 d . . . . .
H29A H 0.3944 0.4234 0.1398 0.161 Uiso 1 1 calc R U . . .
H29B H 0.3073 0.4060 0.0965 0.161 Uiso 1 1 calc R U . . .
C29' C -0.2874(10) 0.2800(14) 0.1594(7) 0.189(9) Uani 1 1 d . . . . .
H29C H -0.2956 0.2277 0.1766 0.265 Uiso 1 1 calc R U . . .
H29D H -0.2758 0.2658 0.1265 0.265 Uiso 1 1 calc R U . . .
C30 C 0.3985(10) 0.3357(12) 0.0790(7) 0.156(7) Uani 1 1 d . . . . .
H30A H 0.4079 0.3780 0.0552 0.203 Uiso 1 1 calc R U . . .
H30B H 0.4495 0.3101 0.1006 0.203 Uiso 1 1 calc R U . . .
H30C H 0.3624 0.2928 0.0574 0.203 Uiso 1 1 calc R U . . .
C30' C -0.3653(11) 0.3382(17) 0.1447(10) 0.258(14) Uani 1 1 d . . . . .
H30D H -0.4114 0.3085 0.1197 0.336 Uiso 1 1 calc R U . . .
H30E H -0.3759 0.3518 0.1776 0.336 Uiso 1 1 calc R U . . .
H30F H -0.3561 0.3897 0.1279 0.336 Uiso 1 1 calc R U . . .
N1P N 0.0918(7) 0.5556(8) 0.1358(5) 0.134(6) Uiso 0.7 1 d G . P . .
C1P C 0.1756(8) 0.5660(7) 0.1612(3) 0.083(5) Uiso 0.7 1 d G . P . .
H1P H 0.1983 0.5697 0.1993 0.099 Uiso 0.7 1 calc R U P . .
C2P C 0.2255(5) 0.5710(8) 0.1297(5) 0.095(6) Uiso 0.7 1 d G . P . .
H2P H 0.2816 0.5779 0.1467 0.114 Uiso 0.7 1 calc R U P . .
C3P C 0.1916(7) 0.5655(8) 0.0729(5) 0.126(7) Uiso 0.7 1 d G . P . .
H3P H 0.2250 0.5688 0.0518 0.151 Uiso 0.7 1 calc R U P . .
C4P C 0.1078(8) 0.5552(8) 0.0475(3) 0.087(5) Uiso 0.7 1 d G . P . .
H4P H 0.0851 0.5515 0.0094 0.104 Uiso 0.7 1 calc R U P . .
C5P C 0.0579(5) 0.5502(8) 0.0789(5) 0.109(6) Uiso 0.7 1 d G . P . .
H5P H 0.0018 0.5433 0.0620 0.130 Uiso 0.7 1 calc R U P . .
N1P2 N 0.8964(9) 0.0913(14) 0.0990(8) 0.086(9) Uiso 0.3 1 d G . P . .
C1P2 C 0.8513(11) 0.0956(13) 0.0432(7) 0.049(8) Uiso 0.3 1 d G . P . .
H1P2 H 0.8762 0.1129 0.0186 0.059 Uiso 0.3 1 calc R U P . .
C2P2 C 0.7690(11) 0.0739(14) 0.0241(6) 0.054(9) Uiso 0.3 1 d G . P . .
H2P2 H 0.7388 0.0767 -0.0132 0.065 Uiso 0.3 1 calc R U P . .
C3P2 C 0.7318(10) 0.0480(16) 0.0609(9) 0.088(12) Uiso 0.3 1 d G . P . .
H3P2 H 0.6767 0.0334 0.0481 0.106 Uiso 0.3 1 calc R U P . .
C4P2 C 0.7769(14) 0.0437(16) 0.1167(9) 0.102(14) Uiso 0.3 1 d G . P . .
H4P2 H 0.7520 0.0264 0.1413 0.123 Uiso 0.3 1 calc R U P . .
C5P2 C 0.8592(14) 0.0654(15) 0.1358(6) 0.063(10) Uiso 0.3 1 d G . P . .
H5P2 H 0.8894 0.0626 0.1731 0.076 Uiso 0.3 1 calc R U P . .
Br1 Br 0.37032(16) 0.05396(12) 0.20181(10) 0.1769(12) Uani 1 1 d . . . . .
Br1' Br 0.09576(11) 0.06574(10) 0.23034(7) 0.1360(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C10 1.504(13) . ?
N1 C23 1.508(12) . ?
N1 C27 1.561(15) . ?
N1 C9 1.579(14) . ?
N1' C10' 1.503(14) . ?
N1' C27' 1.511(14) . ?
N1' C23' 1.512(15) . ?
N1' C9' 1.520(14) . ?
C1 C2 1.3900 . ?
C1 C2' 1.3900 . ?
C1 C5 1.491(7) . ?
C2 C3 1.3900 . ?
C2 C9 1.527(15) . ?
C3 C4 1.3900 . ?
C3 C11 1.508(8) . ?
C4 C3' 1.3900 . ?
C4 H4 0.9300 . ?
C3' C2' 1.3900 . ?
C3' C11' 1.461(11) . ?
C2' C9' 1.494(12) . ?
C5 C6 1.3900 . ?
C5 C6' 1.3900 . ?
C6 C7 1.3900 . ?
C6 C10 1.498(12) . ?
C7 C8 1.3900 . ?
C7 C17 1.454(11) . ?
C8 C7' 1.3900 . ?
C8 H8 0.9300 . ?
C7' C6' 1.3900 . ?
C7' C17' 1.530(9) . ?
C6' C10' 1.515(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9' H9'1 0.9700 . ?
C9' H9'2 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10' H10C 0.9700 . ?
C10' H10D 0.9700 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 C16 1.3900 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9300 . ?
C13' C14' 1.3900 . ?
C13' H13' 0.9300 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9300 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9300 . ?
C16' H16' 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C17' C18' 1.3900 . ?
C17' C22' 1.3900 . ?
C18' C19' 1.3900 . ?
C18' H18' 0.9300 . ?
C19' C20' 1.3900 . ?
C19' H19' 0.9300 . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9300 . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9300 . ?
C22' H22' 0.9300 . ?
C23 C24 1.474(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23' C24' 1.52(2) . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C24 C25 1.537(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24' C25' 1.25(4) . ?
C24' C25" 1.79(4) . ?
C24' H24E 0.9700 . ?
C24' H24F 0.9700 . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25 C26 1.55(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25' C26' 1.69(6) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C25" C26" 1.44(5) . ?
C25" H25E 0.9700 . ?
C25" H25F 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C26" H26G 0.9600 . ?
C26" H26H 0.9600 . ?
C26" H26I 0.9600 . ?
C27 C28 1.522(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27' C28' 1.558(18) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28 C29 1.505(18) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28' C29' 1.56(2) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29 C30 1.59(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29' C30' 1.57(3) . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
N1P C1P 1.3900 . ?
N1P C5P 1.3900 . ?
C1P C2P 1.3900 . ?
C1P H1P 0.9300 . ?
C2P C3P 1.3900 . ?
C2P H2P 0.9300 . ?
C3P C4P 1.3900 . ?
C3P H3P 0.9300 . ?
C4P C5P 1.3900 . ?
C4P H4P 0.9300 . ?
C5P H5P 0.9300 . ?
N1P2 C1P2 1.3900 . ?
N1P2 C5P2 1.3900 . ?
C1P2 C2P2 1.3900 . ?
C1P2 H1P2 0.9300 . ?
C2P2 C3P2 1.3900 . ?
C2P2 H2P2 0.9300 . ?
C3P2 C4P2 1.3900 . ?
C3P2 H3P2 0.9300 . ?
C4P2 C5P2 1.3900 . ?
C4P2 H4P2 0.9300 . ?
C5P2 H5P2 0.9300 . ?

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
C10 N1 C23 108.9(8) . . ?
C10 N1 C27 109.0(8) . . ?
C23 N1 C27 111.2(9) . . ?
C10 N1 C9 110.3(9) . . ?
C23 N1 C9 110.8(8) . . ?
C27 N1 C9 106.5(9) . . ?
C10' N1' C27' 110.1(9) . . ?
C10' N1' C23' 108.1(10) . . ?
C27' N1' C23' 111.8(11) . . ?
C10' N1' C9' 110.4(10) . . ?
C27' N1' C9' 107.1(10) . . ?
C23' N1' C9' 109.3(9) . . ?
C2 C1 C2' 120.0 . . ?
C2 C1 C5 122.3(7) . . ?
C2' C1 C5 117.6(7) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 C9 115.6(7) . . ?
C3 C2 C9 124.4(7) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C11 119.6(7) . . ?
C4 C3 C11 120.4(7) . . ?
C3' C4 C3 120.0 . . ?
C3' C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3' C2' 120.0 . . ?
C4 C3' C11' 113.9(7) . . ?
C2' C3' C11' 126.0(7) . . ?
C3' C2' C1 120.0 . . ?
C3' C2' C9' 120.6(8) . . ?
C1 C2' C9' 119.4(8) . . ?
C6 C5 C6' 120.0 . . ?
C6 C5 C1 119.4(7) . . ?
C6' C5 C1 120.6(7) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C10 119.1(8) . . ?
C7 C6 C10 120.9(8) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 C17 115.4(8) . . ?
C6 C7 C17 124.6(8) . . ?
C7 C8 C7' 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7' C8 H8 120.0 . . ?
C8 C7' C6' 120.0 . . ?
C8 C7' C17' 116.5(8) . . ?
C6' C7' C17' 123.5(8) . . ?
C7' C6' C5 120.0 . . ?
C7' C6' C10' 122.4(7) . . ?
C5 C6' C10' 117.6(7) . . ?
C2 C9 N1 111.7(8) . . ?
C2 C9 H9A 109.3 . . ?
N1 C9 H9A 109.3 . . ?
C2 C9 H9B 109.3 . . ?
N1 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C2' C9' N1' 114.8(9) . . ?
C2' C9' H9'1 108.6 . . ?
N1' C9' H9'1 108.6 . . ?
C2' C9' H9'2 108.6 . . ?
N1' C9' H9'2 108.6 . . ?
H9'1 C9' H9'2 107.6 . . ?
C6 C10 N1 115.4(8) . . ?
C6 C10 H10A 108.4 . . ?
N1 C10 H10A 108.4 . . ?
C6 C10 H10B 108.4 . . ?
N1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
N1' C10' C6' 113.5(9) . . ?
N1' C10' H10C 108.9 . . ?
C6' C10' H10C 108.9 . . ?
N1' C10' H10D 108.9 . . ?
C6' C10' H10D 108.9 . . ?
H10C C10' H10D 107.7 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C3 116.8(6) . . ?
C16 C11 C3 123.1(6) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C12' C11' C16' 120.0 . . ?
C12' C11' C3' 120.9(12) . . ?
C16' C11' C3' 119.1(12) . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C12' C13' C14' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C15' C14' C13' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C7 119.8(10) . . ?
C22 C17 C7 120.2(10) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C18' C17' C22' 120.0 . . ?
C18' C17' C7' 119.6(9) . . ?
C22' C17' C7' 120.4(9) . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C19' C18' H18' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C21' C22' C17' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C17' C22' H22' 120.0 . . ?
C24 C23 N1 117.5(9) . . ?
C24 C23 H23A 107.9 . . ?
N1 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
N1 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
N1' C23' C24' 116.6(13) . . ?
N1' C23' H23C 108.1 . . ?
C24' C23' H23C 108.1 . . ?
N1' C23' H23D 108.1 . . ?
C24' C23' H23D 108.1 . . ?
H23C C23' H23D 107.3 . . ?
C23 C24 C25 109.6(10) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C25' C24' C23' 121(3) . . ?
C23' C24' C25" 99.6(18) . . ?
C25' C24' H24E 107.1 . . ?
C23' C24' H24E 107.1 . . ?
C25' C24' H24F 107.1 . . ?
C23' C24' H24F 107.1 . . ?
H24E C24' H24F 106.8 . . ?
C23' C24' H24C 111.9 . . ?
C25" C24' H24C 111.9 . . ?
C23' C24' H24D 111.9 . . ?
C25" C24' H24D 111.9 . . ?
H24C C24' H24D 109.6 . . ?
C24 C25 C26 109.1(13) . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
C24 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
C24' C25' C26' 121(4) . . ?
C24' C25' H25C 107.0 . . ?
C26' C25' H25C 107.0 . . ?
C24' C25' H25D 107.0 . . ?
C26' C25' H25D 107.0 . . ?
H25C C25' H25D 106.7 . . ?
C26" C25" C24' 102(3) . . ?
C26" C25" H25E 111.4 . . ?
C24' C25" H25E 111.4 . . ?
C26" C25" H25F 111.4 . . ?
C24' C25" H25F 111.4 . . ?
H25E C25" H25F 109.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25" C26" H26G 109.5 . . ?
C25" C26" H26H 109.5 . . ?
H26G C26" H26H 109.5 . . ?
C25" C26" H26I 109.5 . . ?
H26G C26" H26I 109.5 . . ?
H26H C26" H26I 109.5 . . ?
C28 C27 N1 115.2(11) . . ?
C28 C27 H27A 108.5 . . ?
N1 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
N1 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
N1' C27' C28' 116.9(12) . . ?
N1' C27' H27C 108.1 . . ?
C28' C27' H27C 108.1 . . ?
N1' C27' H27D 108.1 . . ?
C28' C27' H27D 108.1 . . ?
H27C C27' H27D 107.3 . . ?
C29 C28 C27 106.7(12) . . ?
C29 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C29' C28' C27' 107.2(14) . . ?
C29' C28' H28C 110.3 . . ?
C27' C28' H28C 110.3 . . ?
C29' C28' H28D 110.3 . . ?
C27' C28' H28D 110.3 . . ?
H28C C28' H28D 108.5 . . ?
C28 C29 C30 112.3(14) . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.9 . . ?
C28' C29' C30' 106.3(18) . . ?
C28' C29' H29C 110.5 . . ?
C30' C29' H29C 110.5 . . ?
C28' C29' H29D 110.5 . . ?
C30' C29' H29D 110.5 . . ?
H29C C29' H29D 108.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C1P N1P C5P 120.0 . . ?
N1P C1P C2P 120.0 . . ?
N1P C1P H1P 120.0 . . ?
C2P C1P H1P 120.0 . . ?
C3P C2P C1P 120.0 . . ?
C3P C2P H2P 120.0 . . ?
C1P C2P H2P 120.0 . . ?
C2P C3P C4P 120.0 . . ?
C2P C3P H3P 120.0 . . ?
C4P C3P H3P 120.0 . . ?
C5P C4P C3P 120.0 . . ?
C5P C4P H4P 120.0 . . ?
C3P C4P H4P 120.0 . . ?
C4P C5P N1P 120.0 . . ?
C4P C5P H5P 120.0 . . ?
N1P C5P H5P 120.0 . . ?
C1P2 N1P2 C5P2 120.0 . . ?
N1P2 C1P2 C2P2 120.0 . . ?
N1P2 C1P2 H1P2 120.0 . . ?
C2P2 C1P2 H1P2 120.0 . . ?
C1P2 C2P2 C3P2 120.0 . . ?
C1P2 C2P2 H2P2 120.0 . . ?
C3P2 C2P2 H2P2 120.0 . . ?
C4P2 C3P2 C2P2 120.0 . . ?
C4P2 C3P2 H3P2 120.0 . . ?
C2P2 C3P2 H3P2 120.0 . . ?
C5P2 C4P2 C3P2 120.0 . . ?
C5P2 C4P2 H4P2 120.0 . . ?
C3P2 C4P2 H4P2 120.0 . . ?
C4P2 C5P2 N1P2 120.0 . . ?
C4P2 C5P2 H5P2 120.0 . . ?
N1P2 C5P2 H5P2 120.0 . . ?

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
C2' C1 C2 C3 0.0 . . . . ?
C5 C1 C2 C3 -177.2(7) . . . . ?
C2' C1 C2 C9 -179.6(8) . . . . ?
C5 C1 C2 C9 3.2(8) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C9 C2 C3 C4 179.5(8) . . . . ?
C1 C2 C3 C11 -179.3(7) . . . . ?
C9 C2 C3 C11 0.2(9) . . . . ?
C2 C3 C4 C3' 0.0 . . . . ?
C11 C3 C4 C3' 179.3(7) . . . . ?
C3 C4 C3' C2' 0.0 . . . . ?
C3 C4 C3' C11' 176.5(9) . . . . ?
C4 C3' C2' C1 0.0 . . . . ?
C11' C3' C2' C1 -176.0(10) . . . . ?
C4 C3' C2' C9' -177.8(8) . . . . ?
C11' C3' C2' C9' 6.2(11) . . . . ?
C2 C1 C2' C3' 0.0 . . . . ?
C5 C1 C2' C3' 177.3(7) . . . . ?
C2 C1 C2' C9' 177.8(8) . . . . ?
C5 C1 C2' C9' -4.9(9) . . . . ?
C2 C1 C5 C6 50.7(7) . . . . ?
C2' C1 C5 C6 -126.5(5) . . . . ?
C2 C1 C5 C6' -129.0(5) . . . . ?
C2' C1 C5 C6' 53.8(7) . . . . ?
C6' C5 C6 C7 0.0 . . . . ?
C1 C5 C6 C7 -179.7(7) . . . . ?
C6' C5 C6 C10 178.0(8) . . . . ?
C1 C5 C6 C10 -1.7(8) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C10 C6 C7 C8 -177.9(8) . . . . ?
C5 C6 C7 C17 -177.4(8) . . . . ?
C10 C6 C7 C17 4.7(9) . . . . ?
C6 C7 C8 C7' 0.0 . . . . ?
C17 C7 C8 C7' 177.6(8) . . . . ?
C7 C8 C7' C6' 0.0 . . . . ?
C7 C8 C7' C17' 177.5(8) . . . . ?
C8 C7' C6' C5 0.0 . . . . ?
C17' C7' C6' C5 -177.3(8) . . . . ?
C8 C7' C6' C10' 179.5(8) . . . . ?
C17' C7' C6' C10' 2.2(9) . . . . ?
C6 C5 C6' C7' 0.0 . . . . ?
C1 C5 C6' C7' 179.7(7) . . . . ?
C6 C5 C6' C10' -179.5(8) . . . . ?
C1 C5 C6' C10' 0.2(9) . . . . ?
C1 C2 C9 N1 -76.5(8) . . . . ?
C3 C2 C9 N1 103.9(7) . . . . ?
C10 N1 C9 C2 46.2(10) . . . . ?
C23 N1 C9 C2 -74.5(10) . . . . ?
C27 N1 C9 C2 164.4(8) . . . . ?
C3' C2' C9' N1' 106.2(9) . . . . ?
C1 C2' C9' N1' -71.6(11) . . . . ?
C10' N1' C9' C2' 45.6(13) . . . . ?
C27' N1' C9' C2' 165.4(10) . . . . ?
C23' N1' C9' C2' -73.3(13) . . . . ?
C5 C6 C10 N1 -72.2(10) . . . . ?
C7 C6 C10 N1 105.7(9) . . . . ?
C23 N1 C10 C6 165.1(9) . . . . ?
C27 N1 C10 C6 -73.4(12) . . . . ?
C9 N1 C10 C6 43.1(12) . . . . ?
C27' N1' C10' C6' -74.9(12) . . . . ?
C23' N1' C10' C6' 162.6(9) . . . . ?
C9' N1' C10' C6' 43.1(11) . . . . ?
C7' C6' C10' N1' 105.7(8) . . . . ?
C5 C6' C10' N1' -74.8(9) . . . . ?
C2 C3 C11 C12 -125.3(5) . . . . ?
C4 C3 C11 C12 55.4(7) . . . . ?
C2 C3 C11 C16 57.2(7) . . . . ?
C4 C3 C11 C16 -122.2(6) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C3 C11 C12 C13 -177.6(7) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C3 C11 C16 C15 177.5(8) . . . . ?
C4 C3' C11' C12' -120.0(6) . . . . ?
C2' C3' C11' C12' 56.2(9) . . . . ?
C4 C3' C11' C16' 60.2(7) . . . . ?
C2' C3' C11' C16' -123.5(7) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C3' C11' C12' C13' -179.7(8) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C3' C11' C16' C15' 179.7(8) . . . . ?
C8 C7 C17 C18 -125.0(5) . . . . ?
C6 C7 C17 C18 52.5(8) . . . . ?
C8 C7 C17 C22 54.7(7) . . . . ?
C6 C7 C17 C22 -127.8(6) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C7 C17 C18 C19 179.7(7) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C7 C17 C22 C21 -179.7(7) . . . . ?
C8 C7' C17' C18' 60.4(8) . . . . ?
C6' C7' C17' C18' -122.3(7) . . . . ?
C8 C7' C17' C22' -119.5(7) . . . . ?
C6' C7' C17' C22' 57.8(9) . . . . ?
C22' C17' C18' C19' 0.0 . . . . ?
C7' C17' C18' C19' -179.9(9) . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C17' 0.0 . . . . ?
C18' C17' C22' C21' 0.0 . . . . ?
C7' C17' C22' C21' 179.9(9) . . . . ?
C10 N1 C23 C24 172.0(10) . . . . ?
C27 N1 C23 C24 51.9(14) . . . . ?
C9 N1 C23 C24 -66.4(14) . . . . ?
C10' N1' C23' C24' 172.8(11) . . . . ?
C27' N1' C23' C24' 51.4(15) . . . . ?
C9' N1' C23' C24' -67.0(14) . . . . ?
N1 C23 C24 C25 -173.8(11) . . . . ?
N1' C23' C24' C25' -175(2) . . . . ?
N1' C23' C24' C25" -178.2(14) . . . . ?
C23 C24 C25 C26 176.4(14) . . . . ?
C23' C24' C25' C26' -174(2) . . . . ?
C23' C24' C25" C26" 178(2) . . . . ?
C10 N1 C27 C28 -70.2(12) . . . . ?
C23 N1 C27 C28 49.9(12) . . . . ?
C9 N1 C27 C28 170.8(9) . . . . ?
C10' N1' C27' C28' -69.6(15) . . . . ?
C23' N1' C27' C28' 50.6(15) . . . . ?
C9' N1' C27' C28' 170.3(11) . . . . ?
N1 C27 C28 C29 -176.5(9) . . . . ?
N1' C27' C28' C29' -177.2(13) . . . . ?
C27 C28 C29 C30 -176.7(11) . . . . ?
C27' C28' C29' C30' 177.4(15) . . . . ?
C5P N1P C1P C2P 0.0 . . . . ?
N1P C1P C2P C3P 0.0 . . . . ?
C1P C2P C3P C4P 0.0 . . . . ?
C2P C3P C4P C5P 0.0 . . . . ?
C3P C4P C5P N1P 0.0 . . . . ?
C1P N1P C5P C4P 0.0 . . . . ?
C5P2 N1P2 C1P2 C2P2 0.0 . . . . ?
N1P2 C1P2 C2P2 C3P2 0.0 . . . . ?
C1P2 C2P2 C3P2 C4P2 0.0 . . . . ?
C2P2 C3P2 C4P2 C5P2 0.0 . . . . ?
C3P2 C4P2 C5P2 N1P2 0.0 . . . . ?
C1P2 N1P2 C5P2 C4P2 0.0 . . . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.098



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran/pyridine'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1813223'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'5,11-dibutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11-diazadibenzo[ef,kl]heptalene-5,11-diium dichloride'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 N2 2+, (Cl 1-)2'
_chemical_formula_sum            'C48 H50 Cl2 N2'
_chemical_formula_weight         725.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.4240(8)
_cell_length_b                   23.0450(15)
_cell_length_c                   15.1970(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.050(7)
_cell_angle_gamma                90
_cell_volume                     4296.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    34218
_cell_measurement_theta_min      25.34
_cell_measurement_theta_max      3.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_details      
;
 Scan : N=1,PHI=90.0,CHI=30.0,OMEGA=110.0,170.0,5.0,COUPLE=0.0
 Scan : N=2,PHI=270.0,CHI=30.0,OMEGA=0.0,160.0,5.0,COUPLE=0.0
 Scan : N=3,PHI=0.0,CHI=30.0,OMEGA=0.0,160.0,5.0,COUPLE=0.0
 Scan : N=4,PHI=180.0,CHI=30.0,OMEGA=0.0,120.0,5.0,COUPLE=0.0
 Orientation Matrix:
 U(1,1)=-0.0226 U(1,2)=-0.0411 U(1,3)= 0.0074
 U(2,1)=-0.0783 U(2,2)= 0.0118 U(2,3)=-0.0136
 U(3,1)= 0.0007 U(3,2)=-0.0072 U(3,3)=-0.0648
;
_diffrn_reflns_number            70287
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.081
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7826
_reflns_number_gt                5142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.'
_computing_publication_material  'Spek, A.L. (2009). Acta Cryst. D65, 148-155.'
# PLATON (Spek, 2009)
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1007P)²+4.6847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7826
_refine_ls_number_parameters     476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2219
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0680(2) 0.45288(11) 1.16192(18) 0.0367(6) Uani 1 1 d . . . . .
H1N H -0.1164 0.4861 1.1192 0.091(15) Uiso 1 1 d R . . . .
N2 N 0.1167(2) 0.24685(12) 0.97514(18) 0.0409(7) Uani 1 1 d . . . . .
H2N H 0.0746 0.2114 0.9401 0.085(15) Uiso 1 1 d R . . . .
C1 C -0.0345(3) 0.34534(13) 1.0393(2) 0.0342(7) Uani 1 1 d . . . . .
C2 C -0.1294(3) 0.36759(13) 1.0654(2) 0.0353(7) Uani 1 1 d . . . . .
C2' C -0.0344(3) 0.32164(14) 0.9543(2) 0.0395(8) Uani 1 1 d . . . . .
C3 C -0.2294(3) 0.36166(14) 1.0074(2) 0.0398(8) Uani 1 1 d . . . . .
C3' C -0.1329(3) 0.31964(15) 0.8940(2) 0.0435(9) Uani 1 1 d . . . . .
C4 C -0.2272(3) 0.33725(15) 0.9244(2) 0.0456(9) Uani 1 1 d . . . . .
H4 H -0.2946 0.3323 0.8858 0.055 Uiso 1 1 calc R U . . .
C5 C 0.0700(3) 0.34766(13) 1.1029(2) 0.0324(7) Uani 1 1 d . . . . .
C6 C 0.1041(3) 0.40071(13) 1.1431(2) 0.0354(7) Uani 1 1 d . . . . .
C6' C 0.1330(3) 0.29764(13) 1.1218(2) 0.0327(7) Uani 1 1 d . . . . .
C7 C 0.2021(3) 0.40357(14) 1.2024(2) 0.0399(8) Uani 1 1 d . . . . .
C7' C 0.2281(3) 0.29929(14) 1.1850(2) 0.0352(7) Uani 1 1 d . . . . .
C8 C 0.2612(3) 0.35282(14) 1.2238(2) 0.0396(8) Uani 1 1 d . . . . .
H8 H 0.3261 0.3545 1.2662 0.048 Uiso 1 1 calc R U . . .
C9 C -0.1213(3) 0.39372(13) 1.1572(2) 0.0365(8) Uani 1 1 d . . . . .
H9A H -0.0784 0.3676 1.2011 0.044 Uiso 1 1 calc R U . . .
H9B H -0.1953 0.3973 1.1731 0.044 Uiso 1 1 calc R U . . .
C9' C 0.0716(3) 0.30177(15) 0.9280(2) 0.0435(9) Uani 1 1 d . . . . .
H9'1 H 0.1261 0.3332 0.9413 0.052 Uiso 1 1 calc R U . . .
H9'2 H 0.0604 0.2949 0.8629 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0335(3) 0.45319(14) 1.1181(2) 0.0369(8) Uani 1 1 d . . . . .
H10A H 0.0119 0.4542 1.0526 0.044 Uiso 1 1 calc R U . . .
H10B H 0.0762 0.4887 1.1361 0.044 Uiso 1 1 calc R U . . .
C10' C 0.0962(3) 0.24314(14) 1.0693(2) 0.0372(8) Uani 1 1 d . . . . .
H10C H 0.1355 0.2092 1.0986 0.045 Uiso 1 1 calc R U . . .
H10D H 0.0173 0.2372 1.0695 0.045 Uiso 1 1 calc R U . . .
C11 C -0.3378(3) 0.37949(15) 1.0297(2) 0.0444(9) Uani 1 1 d . . . . .
C11' C -0.1478(6) 0.3000(3) 0.8009(3) 0.043(2) Uani 0.5402 1 d G . P A 1
C12' C -0.2155(5) 0.2541(3) 0.7691(3) 0.0488(19) Uani 0.5402 1 d G . P A 1
H12' H -0.2463 0.2301 0.8095 0.073 Uiso 0.5402 1 calc R U P A 1
C13' C -0.2381(5) 0.2432(2) 0.6781(3) 0.054(2) Uani 0.5402 1 d G . P A 1
H13' H -0.2843 0.2118 0.6564 0.081 Uiso 0.5402 1 calc R U P A 1
C14' C -0.1930(5) 0.2782(3) 0.6189(3) 0.0502(18) Uani 0.5402 1 d G . P A 1
H14' H -0.2084 0.2707 0.5567 0.075 Uiso 0.5402 1 calc R U P A 1
C15' C -0.1253(6) 0.3241(2) 0.6507(3) 0.055(2) Uani 0.5402 1 d G . P A 1
H15' H -0.0945 0.3480 0.6102 0.083 Uiso 0.5402 1 calc R U P A 1
C16' C -0.1027(6) 0.3350(3) 0.7417(4) 0.048(2) Uani 0.5402 1 d G . P A 1
H16' H -0.0565 0.3664 0.7634 0.072 Uiso 0.5402 1 calc R U P A 1
C12" C -0.2069(9) 0.2704(4) 0.7505(6) 0.067(4) Uiso 0.4598 1 d G . P A 2
H12" H -0.2448 0.2454 0.7848 0.101 Uiso 0.4598 1 calc R U P A 2
C13" C -0.2242(7) 0.2661(4) 0.6581(6) 0.059(3) Uiso 0.4598 1 d G . P A 2
H13" H -0.2740 0.2382 0.6293 0.089 Uiso 0.4598 1 calc R U P A 2
C14" C -0.1688(7) 0.3027(4) 0.6079(4) 0.068(4) Uiso 0.4598 1 d G . P A 2
H14" H -0.1806 0.2998 0.5448 0.101 Uiso 0.4598 1 calc R U P A 2
C15" C -0.0960(8) 0.3436(4) 0.6501(6) 0.063(3) Uiso 0.4598 1 d G . P A 2
H15" H -0.0581 0.3685 0.6158 0.094 Uiso 0.4598 1 calc R U P A 2
C16" C -0.0787(9) 0.3478(5) 0.7425(7) 0.056(3) Uiso 0.4598 1 d G . P A 2
H16" H -0.0289 0.3757 0.7713 0.084 Uiso 0.4598 1 calc R U P A 2
C11" C -0.1341(11) 0.3112(5) 0.7927(5) 0.051(3) Uiso 0.4598 1 d G . P A 2
C12 C -0.4231(3) 0.3406(2) 1.0110(3) 0.0623(11) Uani 1 1 d . . . . .
H12 H -0.4112 0.3033 0.9876 0.075 Uiso 1 1 calc R U . . .
C13 C -0.5264(4) 0.3564(3) 1.0266(4) 0.0841(16) Uani 1 1 d . . . . .
H13 H -0.5848 0.3296 1.0131 0.101 Uiso 1 1 calc R U . . .
C14 C -0.5460(4) 0.4096(3) 1.0608(4) 0.0804(15) Uani 1 1 d . . . . .
H14 H -0.6165 0.4192 1.0732 0.096 Uiso 1 1 calc R U . . .
C15 C -0.4612(4) 0.4491(2) 1.0771(4) 0.0784(15) Uani 1 1 d . . . . .
H15 H -0.4738 0.4864 1.1000 0.094 Uiso 1 1 calc R U . . .
C16 C -0.3574(3) 0.43430(18) 1.0602(3) 0.0569(10) Uani 1 1 d . . . . .
H16 H -0.3002 0.4620 1.0697 0.068 Uiso 1 1 calc R U . . .
C17' C 0.2941(3) 0.24658(14) 1.2144(2) 0.0368(8) Uani 1 1 d . . . . .
C17 C 0.2542(5) 0.45868(16) 1.2351(3) 0.0327(15) Uani 0.5941 1 d G . P B 1
C18 C 0.2664(5) 0.47029(17) 1.3259(3) 0.0487(17) Uani 0.5941 1 d G . P B 1
H18 H 0.2432 0.4426 1.3653 0.073 Uiso 0.5941 1 calc R U P B 1
C19 C 0.3125(5) 0.52239(19) 1.3590(3) 0.063(2) Uani 0.5941 1 d G . P B 1
H19 H 0.3208 0.5303 1.4211 0.095 Uiso 0.5941 1 calc R U P B 1
C20 C 0.3464(4) 0.56288(15) 1.3014(3) 0.0537(18) Uani 0.5941 1 d G . P B 1
H20 H 0.3779 0.5985 1.3240 0.081 Uiso 0.5941 1 calc R U P B 1
C21 C 0.3342(4) 0.55127(17) 1.2106(3) 0.0507(17) Uani 0.5941 1 d G . P B 1
H21 H 0.3574 0.5789 1.1712 0.076 Uiso 0.5941 1 calc R U P B 1
C22 C 0.2881(5) 0.49917(19) 1.1775(3) 0.0420(15) Uani 0.5941 1 d G . P B 1
H22 H 0.2798 0.4912 1.1154 0.063 Uiso 0.5941 1 calc R U P B 1
C17A C 0.2338(8) 0.4620(3) 1.2540(6) 0.039(3) Uiso 0.4059 1 d G . P B 2
C18A C 0.2311(8) 0.4699(4) 1.3444(6) 0.060(4) Uiso 0.4059 1 d G . P B 2
H18A H 0.2017 0.4404 1.3774 0.090 Uiso 0.4059 1 calc R U P B 2
C19A C 0.2713(8) 0.5208(4) 1.3863(5) 0.084(5) Uiso 0.4059 1 d G . P B 2
H19A H 0.2695 0.5261 1.4481 0.127 Uiso 0.4059 1 calc R U P B 2
C20A C 0.3143(8) 0.5638(3) 1.3380(6) 0.067(4) Uiso 0.4059 1 d G . P B 2
H20A H 0.3418 0.5986 1.3667 0.101 Uiso 0.4059 1 calc R U P B 2
C21A C 0.3171(8) 0.5560(3) 1.2477(6) 0.058(4) Uiso 0.4059 1 d G . P B 2
H21A H 0.3464 0.5854 1.2147 0.086 Uiso 0.4059 1 calc R U P B 2
C22A C 0.2768(8) 0.5051(4) 1.2057(5) 0.053(3) Uiso 0.4059 1 d G . P B 2
H22A H 0.2787 0.4997 1.1440 0.080 Uiso 0.4059 1 calc R U P B 2
C18' C 0.2472(3) 0.19764(14) 1.2463(2) 0.0398(8) Uani 1 1 d . . . . .
H18' H 0.1709 0.1970 1.2471 0.048 Uiso 1 1 calc R U . . .
C19' C 0.3095(4) 0.14982(16) 1.2769(3) 0.0537(10) Uani 1 1 d . . . . .
H19' H 0.2761 0.1170 1.2991 0.064 Uiso 1 1 calc R U . . .
C20' C 0.4194(4) 0.14999(19) 1.2751(3) 0.0636(12) Uani 1 1 d . . . . .
H20' H 0.4621 0.1172 1.2962 0.076 Uiso 1 1 calc R U . . .
C21' C 0.4684(3) 0.19771(19) 1.2429(3) 0.0607(11) Uani 1 1 d . . . . .
H21' H 0.5444 0.1974 1.2409 0.073 Uiso 1 1 calc R U . . .
C22' C 0.4062(3) 0.24615(16) 1.2135(3) 0.0474(9) Uani 1 1 d . . . . .
H22' H 0.4404 0.2792 1.1927 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0442(4) 0.47529(16) 1.2559(2) 0.0520(10) Uani 1 1 d . . . . .
H23C H -0.0047 0.5126 1.2563 0.062 Uiso 1 1 calc R U . . .
H23D H 0.0038 0.4474 1.2929 0.062 Uiso 1 1 calc R U . . .
C23' C 0.2355(3) 0.24244(17) 0.9676(3) 0.0505(10) Uani 1 1 d . . . . .
H23A H 0.2763 0.2710 1.0086 0.061 Uiso 1 1 calc R U . . .
H23B H 0.2450 0.2532 0.9062 0.061 Uiso 1 1 calc R U . . .
C24 C -0.1463(4) 0.4842(2) 1.2964(3) 0.0714(13) Uani 1 1 d . . . . .
H24A H -0.1808 0.4467 1.3073 0.100 Uiso 0.6143 1 calc R U P C 1
H24B H -0.1997 0.5087 1.2578 0.100 Uiso 0.6143 1 calc R U P C 1
H24C H -0.2038 0.4971 1.2477 0.100 Uiso 0.3857 1 calc R U P D 2
H24D H -0.1686 0.4456 1.3157 0.100 Uiso 0.3857 1 calc R U P D 2
C24' C 0.2852(3) 0.18262(18) 0.9886(3) 0.0578(11) Uani 1 1 d . . . . .
H24E H 0.2450 0.1534 0.9485 0.069 Uiso 1 1 calc R U . . .
H24F H 0.2794 0.1719 1.0508 0.069 Uiso 1 1 calc R U . . .
C25' C 0.4048(4) 0.1831(2) 0.9764(3) 0.0705(13) Uani 1 1 d . . . . .
H25A H 0.4096 0.1957 0.9148 0.085 Uiso 1 1 calc R U . . .
H25B H 0.4442 0.2120 1.0176 0.085 Uiso 1 1 calc R U . . .
C26' C 0.4606(5) 0.1252(3) 0.9928(4) 0.0992(19) Uani 1 1 d . . . . .
H26A H 0.4521 0.1111 1.0521 0.149 Uiso 1 1 calc R U . . .
H26B H 0.5383 0.1295 0.9893 0.149 Uiso 1 1 calc R U . . .
H26C H 0.4278 0.0974 0.9476 0.149 Uiso 1 1 calc R U . . .
Cl1 Cl 0.17146(8) 0.44340(4) 0.93488(7) 0.0559(3) Uani 1 1 d . . . . .
Cl2 Cl -0.01221(13) 0.35068(5) 1.39096(9) 0.0871(5) Uani 1 1 d . . . . .
C25A C -0.0994(9) 0.5172(5) 1.3898(7) 0.084(3) Uiso 0.6143 1 d . . P E 1
H25C H -0.0455 0.4924 1.4273 0.118 Uiso 0.6143 1 calc R U P E 1
H25D H -0.0636 0.5541 1.3778 0.118 Uiso 0.6143 1 calc R U P E 1
C26A C -0.1949(11) 0.5287(6) 1.4360(9) 0.127(4) Uiso 0.6143 1 d . . P E 1
H26D H -0.2518 0.5487 1.3952 0.177 Uiso 0.6143 1 calc R U P E 1
H26E H -0.1719 0.5532 1.4884 0.177 Uiso 0.6143 1 calc R U P E 1
H26F H -0.2234 0.4919 1.4549 0.177 Uiso 0.6143 1 calc R U P E 1
C25B C -0.1489(15) 0.5228(7) 1.3690(11) 0.082(4) Uiso 0.3857 1 d . . P E 2
H25E H -0.2240 0.5385 1.3614 0.115 Uiso 0.2377 1 calc R U P E 2
H25F H -0.1405 0.4982 1.4231 0.115 Uiso 0.2377 1 calc R U P E 2
H25G H -0.1269 0.5612 1.3526 0.115 Uiso 0.148 1 d R U P E 3
H25H H -0.0964 0.5094 1.4189 0.115 Uiso 0.148 1 d R U P E 3
C26B C -0.084(3) 0.5671(14) 1.389(2) 0.119(9) Uiso 0.2377 1 d . . P E 2
H26G H -0.0089 0.5537 1.4023 0.167 Uiso 0.2377 1 calc R U P E 2
H26H H -0.1041 0.5870 1.4411 0.167 Uiso 0.2377 1 calc R U P E 2
H26I H -0.0921 0.5940 1.3384 0.167 Uiso 0.2377 1 calc R U P E 2
C26C C -0.274(3) 0.5260(13) 1.400(2) 0.060(7) Uiso 0.148 1 d . . P F 3
H26J H -0.3292 0.5196 1.3492 0.084 Uiso 0.148 1 d R U P F 3
H26K H -0.2845 0.5637 1.4245 0.084 Uiso 0.148 1 d R U P F 3
H26L H -0.2804 0.4969 1.4444 0.084 Uiso 0.148 1 d R U P F 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C23 1.503(4) . ?
N1 C9 1.513(4) . ?
N1 C10 1.516(4) . ?
N1 H1N 1.1169 . ?
N2 C10' 1.494(4) . ?
N2 C23' 1.502(5) . ?
N2 C9' 1.518(4) . ?
N2 H2N 1.0673 . ?
C1 C2 1.399(5) . ?
C1 C2' 1.402(5) . ?
C1 C5 1.492(5) . ?
C2 C3 1.412(5) . ?
C2 C9 1.508(5) . ?
C2' C3' 1.409(5) . ?
C2' C9' 1.506(5) . ?
C3 C4 1.385(5) . ?
C3 C11 1.497(5) . ?
C3' C4 1.386(5) . ?
C3' C11' 1.469(5) . ?
C3' C11" 1.549(8) . ?
C4 H4 0.9500 . ?
C5 C6' 1.397(4) . ?
C5 C6 1.402(4) . ?
C6 C7 1.398(5) . ?
C6 C10 1.507(4) . ?
C6' C7' 1.400(5) . ?
C6' C10' 1.520(4) . ?
C7 C8 1.392(5) . ?
C7 C17 1.476(4) . ?
C7 C17A 1.577(7) . ?
C7' C8 1.401(5) . ?
C7' C17' 1.495(4) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C11 C16 1.380(5) . ?
C11 C12 1.384(6) . ?
C11' C12' 1.3900 . ?
C11' C16' 1.3900 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9500 . ?
C13' C14' 1.3900 . ?
C13' H13' 0.9500 . ?
C14' C15' 1.3900 . ?
C14' H14' 0.9500 . ?
C15' C16' 1.3900 . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
C12" C13" 1.3900 . ?
C12" C11" 1.3900 . ?
C12" H12" 0.9500 . ?
C13" C14" 1.3900 . ?
C13" H13" 0.9500 . ?
C14" C15" 1.3900 . ?
C14" H14" 0.9500 . ?
C15" C16" 1.3900 . ?
C15" H15" 0.9500 . ?
C16" C11" 1.3900 . ?
C16" H16" 0.9500 . ?
C12 C13 1.389(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17' C18' 1.392(5) . ?
C17' C22' 1.395(5) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9500 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A H22A 0.9500 . ?
C18' C19' 1.384(5) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.370(6) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.383(6) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.391(5) . ?
C21' H21' 0.9500 . ?
C22' H22' 0.9500 . ?
C23 C24 1.508(6) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23' C24' 1.524(5) . ?
C23' H23A 0.9900 . ?
C23' H23B 0.9900 . ?
C24 C25B 1.422(16) . ?
C24 C25A 1.635(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24' C25' 1.526(6) . ?
C24' H24E 0.9900 . ?
C24' H24F 0.9900 . ?
C25' C26' 1.506(7) . ?
C25' H25A 0.9900 . ?
C25' H25B 0.9900 . ?
C26' H26A 0.9800 . ?
C26' H26B 0.9800 . ?
C26' H26C 0.9800 . ?
C25A C26A 1.493(15) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C25B C26B 1.30(3) . ?
C25B H25E 0.9900 . ?
C25B H25F 0.9900 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
C26C H26J 0.9600 . ?
C26C H26K 0.9600 . ?
C26C H26L 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 N1 C9 112.0(3) . . ?
C23 N1 C10 111.3(3) . . ?
C9 N1 C10 111.8(2) . . ?
C23 N1 H1N 108.9 . . ?
C9 N1 H1N 113.5 . . ?
C10 N1 H1N 98.6 . . ?
C10' N2 C23' 112.8(3) . . ?
C10' N2 C9' 113.2(2) . . ?
C23' N2 C9' 108.3(3) . . ?
C10' N2 H2N 106.9 . . ?
C23' N2 H2N 108.7 . . ?
C9' N2 H2N 106.7 . . ?
C2 C1 C2' 121.8(3) . . ?
C2 C1 C5 119.3(3) . . ?
C2' C1 C5 118.9(3) . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 C9 118.2(3) . . ?
C3 C2 C9 122.7(3) . . ?
C1 C2' C3' 119.1(3) . . ?
C1 C2' C9' 119.3(3) . . ?
C3' C2' C9' 121.5(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C11 117.7(3) . . ?
C2 C3 C11 124.5(3) . . ?
C4 C3' C2' 117.8(3) . . ?
C4 C3' C11' 115.2(4) . . ?
C2' C3' C11' 127.0(4) . . ?
C4 C3' C11" 119.4(6) . . ?
C2' C3' C11" 121.5(6) . . ?
C3 C4 C3' 124.1(3) . . ?
C3 C4 H4 117.9 . . ?
C3' C4 H4 117.9 . . ?
C6' C5 C6 120.5(3) . . ?
C6' C5 C1 120.4(3) . . ?
C6 C5 C1 119.1(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 C10 122.6(3) . . ?
C5 C6 C10 117.7(3) . . ?
C5 C6' C7' 120.2(3) . . ?
C5 C6' C10' 117.4(3) . . ?
C7' C6' C10' 122.3(3) . . ?
C8 C7 C6 119.0(3) . . ?
C8 C7 C17 117.2(4) . . ?
C6 C7 C17 123.3(3) . . ?
C8 C7 C17A 121.3(5) . . ?
C6 C7 C17A 119.0(5) . . ?
C6' C7' C8 118.2(3) . . ?
C6' C7' C17' 123.2(3) . . ?
C8 C7' C17' 118.6(3) . . ?
C7 C8 C7' 122.1(3) . . ?
C7 C8 H8 118.9 . . ?
C7' C8 H8 118.9 . . ?
C2 C9 N1 111.6(3) . . ?
C2 C9 H9A 109.3 . . ?
N1 C9 H9A 109.3 . . ?
C2 C9 H9B 109.3 . . ?
N1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C2' C9' N2 113.7(3) . . ?
C2' C9' H9'1 108.8 . . ?
N2 C9' H9'1 108.8 . . ?
C2' C9' H9'2 108.8 . . ?
N2 C9' H9'2 108.8 . . ?
H9'1 C9' H9'2 107.7 . . ?
C6 C10 N1 112.1(3) . . ?
C6 C10 H10A 109.2 . . ?
N1 C10 H10A 109.2 . . ?
C6 C10 H10B 109.2 . . ?
N1 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N2 C10' C6' 111.9(3) . . ?
N2 C10' H10C 109.2 . . ?
C6' C10' H10C 109.2 . . ?
N2 C10' H10D 109.2 . . ?
C6' C10' H10D 109.2 . . ?
H10C C10' H10D 107.9 . . ?
C16 C11 C12 119.5(4) . . ?
C16 C11 C3 122.7(3) . . ?
C12 C11 C3 117.6(3) . . ?
C12' C11' C16' 120.0 . . ?
C12' C11' C3' 123.2(4) . . ?
C16' C11' C3' 116.2(4) . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C14' C13' C12' 120.0 . . ?
C14' C13' H13' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' H14' 120.0 . . ?
C15' C14' H14' 120.0 . . ?
C16' C15' C14' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
C14' C15' H15' 120.0 . . ?
C15' C16' C11' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C11' C16' H16' 120.0 . . ?
C13" C12" C11" 120.0 . . ?
C13" C12" H12" 120.0 . . ?
C11" C12" H12" 120.0 . . ?
C14" C13" C12" 120.0 . . ?
C14" C13" H13" 120.0 . . ?
C12" C13" H13" 120.0 . . ?
C15" C14" C13" 120.0 . . ?
C15" C14" H14" 120.0 . . ?
C13" C14" H14" 120.0 . . ?
C14" C15" C16" 120.0 . . ?
C14" C15" H15" 120.0 . . ?
C16" C15" H15" 120.0 . . ?
C11" C16" C15" 120.0 . . ?
C11" C16" H16" 120.0 . . ?
C15" C16" H16" 120.0 . . ?
C16" C11" C12" 120.0 . . ?
C16" C11" C3' 122.8(7) . . ?
C12" C11" C3' 116.6(7) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 120.1(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18' C17' C22' 118.1(3) . . ?
C18' C17' C7' 121.5(3) . . ?
C22' C17' C7' 120.4(3) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C7 118.2(3) . . ?
C22 C17 C7 121.7(3) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C7 124.0(6) . . ?
C22A C17A C7 115.7(5) . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C19' C18' C17' 121.3(4) . . ?
C19' C18' H18' 119.4 . . ?
C17' C18' H18' 119.4 . . ?
C20' C19' C18' 119.8(4) . . ?
C20' C19' H19' 120.1 . . ?
C18' C19' H19' 120.1 . . ?
C19' C20' C21' 120.3(4) . . ?
C19' C20' H20' 119.8 . . ?
C21' C20' H20' 119.8 . . ?
C20' C21' C22' 119.9(4) . . ?
C20' C21' H21' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C21' C22' C17' 120.5(4) . . ?
C21' C22' H22' 119.8 . . ?
C17' C22' H22' 119.8 . . ?
N1 C23 C24 112.5(3) . . ?
N1 C23 H23C 109.1 . . ?
C24 C23 H23C 109.1 . . ?
N1 C23 H23D 109.1 . . ?
C24 C23 H23D 109.1 . . ?
H23C C23 H23D 107.8 . . ?
N2 C23' C24' 114.6(3) . . ?
N2 C23' H23A 108.6 . . ?
C24' C23' H23A 108.6 . . ?
N2 C23' H23B 108.6 . . ?
C24' C23' H23B 108.6 . . ?
H23A C23' H23B 107.6 . . ?
C25B C24 C23 121.7(8) . . ?
C23 C24 C25A 102.2(5) . . ?
C23 C24 H24A 111.3 . . ?
C25A C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
C25A C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C25B C24 H24C 106.9 . . ?
C23 C24 H24C 106.9 . . ?
C25B C24 H24D 106.9 . . ?
C23 C24 H24D 106.9 . . ?
H24C C24 H24D 106.7 . . ?
C23' C24' C25' 109.8(4) . . ?
C23' C24' H24E 109.7 . . ?
C25' C24' H24E 109.7 . . ?
C23' C24' H24F 109.7 . . ?
C25' C24' H24F 109.7 . . ?
H24E C24' H24F 108.2 . . ?
C26' C25' C24' 113.9(5) . . ?
C26' C25' H25A 108.8 . . ?
C24' C25' H25A 108.8 . . ?
C26' C25' H25B 108.8 . . ?
C24' C25' H25B 108.8 . . ?
H25A C25' H25B 107.7 . . ?
C25' C26' H26A 109.5 . . ?
C25' C26' H26B 109.5 . . ?
H26A C26' H26B 109.5 . . ?
C25' C26' H26C 109.5 . . ?
H26A C26' H26C 109.5 . . ?
H26B C26' H26C 109.5 . . ?
C26A C25A C24 106.9(9) . . ?
C26A C25A H25C 110.3 . . ?
C24 C25A H25C 110.3 . . ?
C26A C25A H25D 110.3 . . ?
C24 C25A H25D 110.3 . . ?
H25C C25A H25D 108.6 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C26B C25B C24 125.6(19) . . ?
C26B C25B H25E 105.9 . . ?
C24 C25B H25E 105.9 . . ?
C26B C25B H25F 105.9 . . ?
C24 C25B H25F 105.9 . . ?
H25E C25B H25F 106.2 . . ?
C25B C26B H26G 109.5 . . ?
C25B C26B H26H 109.5 . . ?
H26G C26B H26H 109.5 . . ?
C25B C26B H26I 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
H26J C26C H26K 109.5 . . ?
H26J C26C H26L 109.5 . . ?
H26K C26C H26L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2' C1 C2 C3 5.3(5) . . . . ?
C5 C1 C2 C3 -175.7(3) . . . . ?
C2' C1 C2 C9 -178.4(3) . . . . ?
C5 C1 C2 C9 0.6(4) . . . . ?
C2 C1 C2' C3' -0.7(5) . . . . ?
C5 C1 C2' C3' -179.7(3) . . . . ?
C2 C1 C2' C9' 176.2(3) . . . . ?
C5 C1 C2' C9' -2.8(5) . . . . ?
C1 C2 C3 C4 -4.1(5) . . . . ?
C9 C2 C3 C4 179.7(3) . . . . ?
C1 C2 C3 C11 175.3(3) . . . . ?
C9 C2 C3 C11 -0.8(5) . . . . ?
C1 C2' C3' C4 -4.9(5) . . . . ?
C9' C2' C3' C4 178.2(3) . . . . ?
C1 C2' C3' C11' 175.9(5) . . . . ?
C9' C2' C3' C11' -0.9(6) . . . . ?
C1 C2' C3' C11" 162.0(6) . . . . ?
C9' C2' C3' C11" -14.9(7) . . . . ?
C2 C3 C4 C3' -1.7(5) . . . . ?
C11 C3 C4 C3' 178.9(3) . . . . ?
C2' C3' C4 C3 6.3(6) . . . . ?
C11' C3' C4 C3 -174.5(4) . . . . ?
C11" C3' C4 C3 -160.9(6) . . . . ?
C2 C1 C5 C6' 128.2(3) . . . . ?
C2' C1 C5 C6' -52.7(4) . . . . ?
C2 C1 C5 C6 -51.9(4) . . . . ?
C2' C1 C5 C6 127.1(3) . . . . ?
C6' C5 C6 C7 0.2(5) . . . . ?
C1 C5 C6 C7 -179.7(3) . . . . ?
C6' C5 C6 C10 178.7(3) . . . . ?
C1 C5 C6 C10 -1.2(4) . . . . ?
C6 C5 C6' C7' 3.4(5) . . . . ?
C1 C5 C6' C7' -176.7(3) . . . . ?
C6 C5 C6' C10' -174.4(3) . . . . ?
C1 C5 C6' C10' 5.5(4) . . . . ?
C5 C6 C7 C8 -3.2(5) . . . . ?
C10 C6 C7 C8 178.3(3) . . . . ?
C5 C6 C7 C17 168.6(4) . . . . ?
C10 C6 C7 C17 -9.9(6) . . . . ?
C5 C6 C7 C17A -174.2(4) . . . . ?
C10 C6 C7 C17A 7.4(6) . . . . ?
C5 C6' C7' C8 -3.9(5) . . . . ?
C10' C6' C7' C8 173.9(3) . . . . ?
C5 C6' C7' C17' 174.6(3) . . . . ?
C10' C6' C7' C17' -7.7(5) . . . . ?
C6 C7 C8 C7' 2.8(5) . . . . ?
C17 C7 C8 C7' -169.5(4) . . . . ?
C17A C7 C8 C7' 173.5(4) . . . . ?
C6' C7' C8 C7 0.8(5) . . . . ?
C17' C7' C8 C7 -177.7(3) . . . . ?
C1 C2 C9 N1 74.9(4) . . . . ?
C3 C2 C9 N1 -108.9(4) . . . . ?
C23 N1 C9 C2 -171.3(3) . . . . ?
C10 N1 C9 C2 -45.7(4) . . . . ?
C1 C2' C9' N2 71.5(4) . . . . ?
C3' C2' C9' N2 -111.7(4) . . . . ?
C10' N2 C9' C2' -35.8(4) . . . . ?
C23' N2 C9' C2' -161.7(3) . . . . ?
C7 C6 C10 N1 -105.9(4) . . . . ?
C5 C6 C10 N1 75.6(4) . . . . ?
C23 N1 C10 C6 82.0(3) . . . . ?
C9 N1 C10 C6 -44.1(4) . . . . ?
C23' N2 C10' C6' 71.9(3) . . . . ?
C9' N2 C10' C6' -51.6(4) . . . . ?
C5 C6' C10' N2 72.9(4) . . . . ?
C7' C6' C10' N2 -104.9(3) . . . . ?
C4 C3 C11 C16 -127.7(4) . . . . ?
C2 C3 C11 C16 52.8(5) . . . . ?
C4 C3 C11 C12 46.3(5) . . . . ?
C2 C3 C11 C12 -133.1(4) . . . . ?
C4 C3' C11' C12' -58.9(6) . . . . ?
C2' C3' C11' C12' 120.3(5) . . . . ?
C4 C3' C11' C16' 112.1(4) . . . . ?
C2' C3' C11' C16' -68.7(6) . . . . ?
C16' C11' C12' C13' 0.0 . . . . ?
C3' C11' C12' C13' 170.7(7) . . . . ?
C11' C12' C13' C14' 0.0 . . . . ?
C12' C13' C14' C15' 0.0 . . . . ?
C13' C14' C15' C16' 0.0 . . . . ?
C14' C15' C16' C11' 0.0 . . . . ?
C12' C11' C16' C15' 0.0 . . . . ?
C3' C11' C16' C15' -171.3(6) . . . . ?
C11" C12" C13" C14" 0.0 . . . . ?
C12" C13" C14" C15" 0.0 . . . . ?
C13" C14" C15" C16" 0.0 . . . . ?
C14" C15" C16" C11" 0.0 . . . . ?
C15" C16" C11" C12" 0.0 . . . . ?
C15" C16" C11" C3' -170.2(11) . . . . ?
C13" C12" C11" C16" 0.0 . . . . ?
C13" C12" C11" C3' 170.8(10) . . . . ?
C4 C3' C11" C16" 110.6(7) . . . . ?
C2' C3' C11" C16" -56.1(9) . . . . ?
C4 C3' C11" C12" -59.9(8) . . . . ?
C2' C3' C11" C12" 133.4(6) . . . . ?
C16 C11 C12 C13 -2.6(6) . . . . ?
C3 C11 C12 C13 -176.9(4) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 2.3(8) . . . . ?
C13 C14 C15 C16 -1.1(8) . . . . ?
C12 C11 C16 C15 3.9(6) . . . . ?
C3 C11 C16 C15 177.8(4) . . . . ?
C14 C15 C16 C11 -2.0(7) . . . . ?
C6' C7' C17' C18' -53.6(5) . . . . ?
C8 C7' C17' C18' 124.9(4) . . . . ?
C6' C7' C17' C22' 128.8(4) . . . . ?
C8 C7' C17' C22' -52.7(5) . . . . ?
C8 C7 C17 C18 -70.8(5) . . . . ?
C6 C7 C17 C18 117.3(4) . . . . ?
C8 C7 C17 C22 110.9(4) . . . . ?
C6 C7 C17 C22 -61.0(5) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C7 C17 C18 C19 -178.3(5) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C7 C17 C22 C21 178.3(5) . . . . ?
C8 C7 C17A C18A -63.3(7) . . . . ?
C6 C7 C17A C18A 107.5(7) . . . . ?
C8 C7 C17A C22A 110.2(6) . . . . ?
C6 C7 C17A C22A -79.1(6) . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
C7 C17A C18A C19A 173.2(9) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C7 C17A C22A C21A -173.7(8) . . . . ?
C22' C17' C18' C19' 0.3(5) . . . . ?
C7' C17' C18' C19' -177.3(3) . . . . ?
C17' C18' C19' C20' -0.7(6) . . . . ?
C18' C19' C20' C21' 0.0(7) . . . . ?
C19' C20' C21' C22' 1.1(7) . . . . ?
C20' C21' C22' C17' -1.4(6) . . . . ?
C18' C17' C22' C21' 0.7(5) . . . . ?
C7' C17' C22' C21' 178.4(3) . . . . ?
C9 N1 C23 C24 -62.9(4) . . . . ?
C10 N1 C23 C24 171.2(3) . . . . ?
C10' N2 C23' C24' 69.8(4) . . . . ?
C9' N2 C23' C24' -164.1(3) . . . . ?
N1 C23 C24 C25B -157.5(9) . . . . ?
N1 C23 C24 C25A -171.8(5) . . . . ?
N2 C23' C24' C25' 178.5(3) . . . . ?
C23' C24' C25' C26' -178.2(4) . . . . ?
C23 C24 C25A C26A 179.6(7) . . . . ?
C23 C24 C25B C26B 25(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N Cl1 1.12 1.90 2.989(3) 164 3_567
N2 H2N Cl2 1.07 1.87 2.934(3) 172 4_565

_refine_diff_density_max         0.512
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1813224'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'5,5,11,11-tetrabutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11- diazadibenzo[ef,kl]heptalene-5,11-diium-bromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C56 H66 N2 2+, (Br-)2, 3(C4 H8 O), [ solvent]
;
_chemical_formula_sum            'C68 H90 Br2 N2 O3'
_chemical_formula_weight         1143.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   22.071(3)
_cell_length_b                   25.991(3)
_cell_length_c                   28.554(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16380(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7855
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      20.825

_exptl_crystal_description       chip
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_F_000             4848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.450
_exptl_absorpt_coefficient_mu    1.024
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.960439
_exptl_absorpt_correction_T_max  0.972285
_exptl_absorpt_process_details   
;
NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30885
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_av_R_equivalents  0.1380
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.135
_diffrn_reflns_theta_max         20.812
_diffrn_reflns_theta_full        20.812
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2139
_reflns_number_gt                879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.'
_computing_publication_material  'Spek, A.L. (2009). Acta Cryst. D65, 148-155.'
# PLATON (Spek, 2009)
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2139
_refine_ls_number_parameters     134
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2964
_refine_ls_R_factor_gt           0.2302
_refine_ls_wR_factor_ref         0.5847
_refine_ls_wR_factor_gt          0.5471
_refine_ls_goodness_of_fit_ref   1.876
_refine_ls_restrained_S_all      1.876
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.6043(4) 0.1291(5) 0.2727(3) 0.182(4) Uiso 0.22 1 d . . P . .
Br1B Br 0.5976(5) 0.1626(4) 0.2633(4) 0.187(5) Uiso 0.2 1 d . . P . .
Br1C Br 0.5656(12) 0.2166(9) 0.2450(9) 0.194(9) Uiso 0.08 1 d . . P . .
N1 N 0.4844(6) 0.1250 0.1250 0.111(4) Uani 1 2 d S T P . .
C1 C 0.6250 0.0995(6) 0.1250 0.094(5) Uani 1 2 d S T P . .
C2 C 0.5774(6) 0.0713(5) 0.1429(4) 0.110(4) Uani 1 1 d . . . . .
C3 C 0.5745(6) 0.0173(5) 0.1467(4) 0.108(4) Uani 1 1 d . . . . .
C4 C 0.6250 -0.0079(7) 0.1250 0.167(9) Uani 1 2 d S T P . .
H4 H 0.6250 -0.0436 0.1250 0.217 Uiso 1 2 calc R U P . .
C9 C 0.5251(6) 0.1012(4) 0.1623(4) 0.112(4) Uani 1 1 d . . . . .
H9A H 0.5408 0.1285 0.1821 0.145 Uiso 1 1 calc R U . . .
H9B H 0.5009 0.0787 0.1818 0.145 Uiso 1 1 calc R U . . .
C10 C 0.5274(5) -0.0157(4) 0.1682(5) 0.138(5) Uani 1 1 d G . . . .
C11 C 0.4964(6) -0.0520(5) 0.1417(4) 0.176(6) Uani 1 1 d G . . . .
H11 H 0.5045 -0.0553 0.1099 0.229 Uiso 1 1 calc R U . . .
C12 C 0.4533(7) -0.0834(5) 0.1628(6) 0.248(12) Uani 1 1 d G . . . .
H12 H 0.4326 -0.1077 0.1451 0.322 Uiso 1 1 calc R U . . .
C13 C 0.4413(6) -0.0785(6) 0.2104(7) 0.240(12) Uani 1 1 d G . . . .
H13 H 0.4124 -0.0995 0.2245 0.312 Uiso 1 1 calc R U . . .
C14 C 0.4723(7) -0.0421(6) 0.2369(4) 0.215(9) Uani 1 1 d G . . . .
H14 H 0.4642 -0.0388 0.2687 0.279 Uiso 1 1 calc R U . . .
C15 C 0.5154(6) -0.0108(4) 0.2158(4) 0.163(6) Uani 1 1 d G . . . .
H15 H 0.5361 0.0135 0.2335 0.212 Uiso 1 1 calc R U . . .
C23 C 0.4456(6) 0.0838(5) 0.1006(5) 0.138(5) Uani 1 1 d . . . . .
H23B H 0.4258 0.0994 0.0738 0.180 Uiso 1 1 calc R U . . .
H23A H 0.4723 0.0571 0.0889 0.180 Uiso 1 1 calc R U . . .
C24 C 0.3981(7) 0.0593(6) 0.1310(6) 0.151(5) Uani 1 1 d . . . . .
H24B H 0.3729 0.0855 0.1454 0.197 Uiso 1 1 calc R U . . .
H24A H 0.4169 0.0391 0.1555 0.197 Uiso 1 1 calc R U . . .
C25 C 0.3595(9) 0.0246(7) 0.0989(6) 0.200(7) Uani 1 1 d . . . . .
H25B H 0.3432 0.0457 0.0739 0.260 Uiso 1 1 calc R U . . .
H25A H 0.3862 -0.0006 0.0846 0.260 Uiso 1 1 calc R U . . .
C26 C 0.3076(9) -0.0038(8) 0.1214(8) 0.236(9) Uani 1 1 d . . . . .
H26C H 0.3210 -0.0188 0.1503 0.330 Uiso 1 1 calc R U . . .
H26B H 0.2938 -0.0305 0.1007 0.330 Uiso 1 1 calc R U . . .
H26A H 0.2751 0.0197 0.1275 0.330 Uiso 1 1 calc R U . . .


_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
Br1A Br1B 0.922(12) . ?
Br1A Br1A 0.937(18) 2_655 ?
Br1A Br1B 1.541(17) 2_655 ?
Br1A Br1C 2.55(3) . ?
Br1B Br1A 1.541(17) 2_655 ?
Br1B Br1C 1.66(2) . ?
Br1B Br1B 2.30(2) 2_655 ?
N1 C9 1.524(12) 3 ?
N1 C9 1.524(12) . ?
N1 C23 1.537(13) 3 ?
N1 C23 1.537(13) . ?
C1 C1 1.33(3) 2_655 ?
C1 C2 1.380(15) 4_655 ?
C1 C2 1.380(15) . ?
C2 C3 1.410(16) . ?
C2 C9 1.496(15) . ?
C3 C4 1.432(12) . ?
C3 C10 1.481(15) . ?
C4 C3 1.432(12) 4_655 ?
C4 H4 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9300 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C23 C24 1.504(16) . ?
C23 H23B 0.9700 . ?
C23 H23A 0.9700 . ?
C24 C25 1.543(19) . ?
C24 H24B 0.9700 . ?
C24 H24A 0.9700 . ?
C25 C26 1.51(2) . ?
C25 H25B 0.9700 . ?
C25 H25A 0.9700 . ?
C26 H26C 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1B Br1A Br1A 112(2) . 2_655 ?
Br1B Br1A Br1B 136.4(14) . 2_655 ?
Br1A Br1A Br1B 33.7(12) 2_655 2_655 ?
Br1B Br1A Br1C 10.4(11) . . ?
Br1A Br1A Br1C 122.0(18) 2_655 . ?
Br1B Br1A Br1C 143.4(10) 2_655 . ?
Br1A Br1B Br1A 34.3(12) . 2_655 ?
Br1A Br1B Br1C 163.8(17) . . ?
Br1A Br1B Br1C 161.0(13) 2_655 . ?
Br1A Br1B Br1B 27.6(9) . 2_655 ?
Br1A Br1B Br1B 16.1(6) 2_655 2_655 ?
Br1C Br1B Br1B 160.9(10) . 2_655 ?
Br1B Br1C Br1A 5.8(6) . . ?
C9 N1 C9 107.6(12) 3 . ?
C9 N1 C23 111.3(7) 3 3 ?
C9 N1 C23 107.1(8) . 3 ?
C9 N1 C23 107.1(8) 3 . ?
C9 N1 C23 111.3(7) . . ?
C23 N1 C23 112.4(13) 3 . ?
C1 C1 C2 122.1(7) 2_655 4_655 ?
C1 C1 C2 122.1(7) 2_655 . ?
C2 C1 C2 115.9(15) 4_655 . ?
C1 C2 C3 126.2(13) . . ?
C1 C2 C9 116.6(10) . . ?
C3 C2 C9 117.2(12) . . ?
C2 C3 C4 112.8(12) . . ?
C2 C3 C10 129.7(12) . . ?
C4 C3 C10 117.5(11) . . ?
C3 C4 C3 125.8(16) 4_655 . ?
C3 C4 H4 117.1 4_655 . ?
C3 C4 H4 117.1 . . ?
C2 C9 N1 114.1(10) . . ?
C2 C9 H9A 108.7 . . ?
N1 C9 H9A 108.7 . . ?
C2 C9 H9B 108.7 . . ?
N1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C15 120.0 . . ?
C11 C10 C3 120.9(11) . . ?
C15 C10 C3 119.1(11) . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
C24 C23 N1 114.9(11) . . ?
C24 C23 H23B 108.5 . . ?
N1 C23 H23B 108.5 . . ?
C24 C23 H23A 108.5 . . ?
N1 C23 H23A 108.5 . . ?
H23B C23 H23A 107.5 . . ?
C23 C24 C25 106.9(13) . . ?
C23 C24 H24B 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C23 C24 H24A 110.3 . . ?
C25 C24 H24A 110.3 . . ?
H24B C24 H24A 108.6 . . ?
C26 C25 C24 116.9(15) . . ?
C26 C25 H25B 108.1 . . ?
C24 C25 H25B 108.1 . . ?
C26 C25 H25A 108.1 . . ?
C24 C25 H25A 108.1 . . ?
H25B C25 H25A 107.3 . . ?
C25 C26 H26C 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1B Br1A Br1B Br1A -28.7(11) 2_655 . . 2_655 ?
Br1C Br1A Br1B Br1A -165(5) . . . 2_655 ?
Br1A Br1A Br1B Br1C 165(5) 2_655 . . . ?
Br1B Br1A Br1B Br1C 137(5) 2_655 . . . ?
Br1A Br1A Br1B Br1B 28.7(11) 2_655 . . 2_655 ?
Br1C Br1A Br1B Br1B -137(5) . . . 2_655 ?
Br1A Br1B Br1C Br1A 154(9) 2_655 . . . ?
Br1B Br1B Br1C Br1A 103(7) 2_655 . . . ?
C1 C1 C2 C3 -176.5(8) 2_655 . . . ?
C2 C1 C2 C3 3.5(8) 4_655 . . . ?
C1 C1 C2 C9 0.4(11) 2_655 . . . ?
C2 C1 C2 C9 -179.6(11) 4_655 . . . ?
C1 C2 C3 C4 -6.3(15) . . . . ?
C9 C2 C3 C4 176.9(8) . . . . ?
C1 C2 C3 C10 175.4(11) . . . . ?
C9 C2 C3 C10 -1.4(18) . . . . ?
C2 C3 C4 C3 2.8(7) . . . 4_655 ?
C10 C3 C4 C3 -178.7(11) . . . 4_655 ?
C1 C2 C9 N1 75.3(10) . . . . ?
C3 C2 C9 N1 -107.5(11) . . . . ?
C9 N1 C9 C2 -44.1(8) 3 . . . ?
C23 N1 C9 C2 -163.9(10) 3 . . . ?
C23 N1 C9 C2 72.9(12) . . . . ?
C2 C3 C10 C11 119.9(12) . . . . ?
C4 C3 C10 C11 -58.4(12) . . . . ?
C2 C3 C10 C15 -61.6(15) . . . . ?
C4 C3 C10 C15 120.2(9) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C3 C10 C11 C12 178.5(11) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C3 C10 C15 C14 -178.6(11) . . . . ?
C9 N1 C23 C24 -174.5(11) 3 . . . ?
C9 N1 C23 C24 68.1(14) . . . . ?
C23 N1 C23 C24 -52.0(9) 3 . . . ?
N1 C23 C24 C25 173.2(12) . . . . ?
C23 C24 C25 C26 -179.1(16) . . . . ?

_refine_diff_density_max         0.947
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.129



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1813225'
_audit_update_record             
;
2018-02-15 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'5,5,11,11-tetrabutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11- diazadibenzo[ef,kl]heptalene-5,11-diium-bromide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C56 H66 N2 2+, (Br-)2, 4(C4 H8 O), [ solvent]
;
_chemical_formula_sum            'C72 H98 Br2 N2 O4 '
_chemical_formula_weight         1215.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.343(3)
_cell_length_b                   15.987(4)
_cell_length_c                   17.571(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6838(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6786
_cell_measurement_theta_min      3.045
_cell_measurement_theta_max      20.98

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_F_000             2584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.232
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.941
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.974096
_exptl_absorpt_correction_T_max  0.996386
_exptl_absorpt_process_details   
;
NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            26547
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.045
_diffrn_reflns_theta_max         21.966
_diffrn_reflns_theta_full        21.966
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4151
_reflns_number_gt                1864
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
# Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
_refine_special_details          'Refined as a 2-component twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1582P)²+4.5433P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4151
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.3288
_refine_ls_wR_factor_gt          0.2801
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.28795(8) 0.24525(7) 0.60556(10) 0.1669(10) Uani 1 1 d . . . . .
N1 N 0.2500 0.0000 0.4338(6) 0.064(3) Uani 1 2 d S T P . .
N1' N 0.2500 0.0000 0.7882(5) 0.064(3) Uani 1 2 d S T P . .
C1 C 0.2196(3) 0.0067(4) 0.6122(5) 0.052(2) Uani 1 1 d . . . . .
C2 C 0.1960(4) 0.0469(5) 0.5488(5) 0.062(2) Uani 1 1 d . . . . .
C2' C 0.1872(4) -0.0206(4) 0.6734(5) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.1393(4) 0.0625(5) 0.5496(5) 0.065(2) Uani 1 1 d . . . . .
C3' C 0.1311(4) -0.0092(5) 0.6721(5) 0.062(2) Uani 1 1 d . . . . .
C4 C 0.1078(4) 0.0331(5) 0.6104(6) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.0701 0.0420 0.6099 0.090 Uiso 1 1 calc R U . . .
C9 C 0.2322(3) 0.0737(4) 0.4843(5) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.2646 0.1009 0.5048 0.081 Uiso 1 1 calc R U . . .
H9B H 0.2127 0.1143 0.4534 0.081 Uiso 1 1 calc R U . . .
C9' C 0.2177(3) -0.0604(5) 0.7384(4) 0.055(2) Uani 1 1 d . . . . .
H9B' H 0.2430 -0.1016 0.7178 0.071 Uiso 1 1 calc R U . . .
H9A' H 0.1915 -0.0899 0.7702 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1104(4) 0.1084(6) 0.4877(5) 0.077(3) Uani 1 1 d . . . . .
C11' C 0.0941(4) -0.0402(6) 0.7322(5) 0.066(2) Uani 1 1 d . . . . .
C12 C 0.0675(4) 0.0711(7) 0.4468(7) 0.095(3) Uani 1 1 d . . . . .
H12 H 0.0569 0.0171 0.4597 0.124 Uiso 1 1 calc R U . . .
C12' C 0.0578(4) 0.0145(6) 0.7693(6) 0.086(3) Uani 1 1 d . . . . .
H12' H 0.0574 0.0710 0.7566 0.111 Uiso 1 1 calc R U . . .
C13 C 0.0403(5) 0.1109(10) 0.3883(8) 0.119(4) Uani 1 1 d . . . . .
H13 H 0.0124 0.0843 0.3615 0.154 Uiso 1 1 calc R U . . .
C13' C 0.0224(4) -0.0156(8) 0.8249(7) 0.103(4) Uani 1 1 d . . . . .
H13' H -0.0019 0.0207 0.8489 0.134 Uiso 1 1 calc R U . . .
C14 C 0.0561(6) 0.1913(12) 0.3711(7) 0.128(5) Uani 1 1 d . . . . .
H14 H 0.0384 0.2200 0.3321 0.167 Uiso 1 1 calc R U . . .
C14' C 0.0231(4) -0.0960(8) 0.8442(6) 0.099(3) Uani 1 1 d . . . . .
H14' H -0.0003 -0.1152 0.8821 0.129 Uiso 1 1 calc R U . . .
C15 C 0.0974(6) 0.2294(7) 0.4106(8) 0.111(4) Uani 1 1 d . . . . .
H15 H 0.1077 0.2835 0.3975 0.144 Uiso 1 1 calc R U . . .
C16 C 0.1242(4) 0.1897(7) 0.4695(6) 0.095(3) Uani 1 1 d . . . . .
H16 H 0.1514 0.2174 0.4967 0.124 Uiso 1 1 calc R U . . .
C15' C 0.0574(4) -0.1496(6) 0.8093(6) 0.089(3) Uani 1 1 d . . . . .
H15' H 0.0572 -0.2057 0.8234 0.116 Uiso 1 1 calc R U . . .
C16' C 0.0932(3) -0.1228(6) 0.7522(5) 0.073(3) Uani 1 1 d . . . . .
H16A H 0.1162 -0.1608 0.7281 0.095 Uiso 1 1 calc R U . . .
C23 C 0.2015(4) -0.0304(6) 0.3857(5) 0.085(3) Uani 1 1 d . . . . .
H23B H 0.2114 -0.0834 0.3625 0.110 Uiso 1 1 calc R U . . .
H23A H 0.1705 -0.0405 0.4191 0.110 Uiso 1 1 calc R U . . .
C23' C 0.2117(4) 0.0534(5) 0.8355(5) 0.069(2) Uani 1 1 d . . . . .
H23C H 0.1856 0.0803 0.8018 0.089 Uiso 1 1 calc R U . . .
H23D H 0.2331 0.0971 0.8598 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1839(4) 0.0287(7) 0.3242(6) 0.095(3) Uani 1 1 d . . . . .
H24B H 0.2152 0.0434 0.2928 0.123 Uiso 1 1 calc R U . . .
H24A H 0.1695 0.0796 0.3467 0.123 Uiso 1 1 calc R U . . .
C24' C 0.1803(4) 0.0060(6) 0.8962(5) 0.085(3) Uani 1 1 d . . . . .
H24C H 0.2059 -0.0209 0.9307 0.111 Uiso 1 1 calc R U . . .
H24D H 0.1579 -0.0369 0.8727 0.111 Uiso 1 1 calc R U . . .
C25' C 0.1437(4) 0.0669(7) 0.9403(7) 0.106(4) Uani 1 1 d . . . . .
H25D H 0.1195 0.0953 0.9049 0.138 Uiso 1 1 calc R U . . .
H25C H 0.1666 0.1089 0.9644 0.138 Uiso 1 1 calc R U . . .
C25 C 0.1402(6) -0.0127(11) 0.2758(8) 0.154(6) Uani 1 1 d . . . . .
H25B H 0.1541 -0.0655 0.2568 0.200 Uiso 1 1 calc R U . . .
H25A H 0.1084 -0.0245 0.3073 0.200 Uiso 1 1 calc R U . . .
C26 C 0.1230(8) 0.0395(17) 0.2109(10) 0.269(13) Uani 1 1 d . . . . .
H26B H 0.1223 0.0972 0.2262 0.350 Uiso 1 1 calc R U . . .
H26A H 0.0870 0.0228 0.1946 0.350 Uiso 1 1 calc R U . . .
H26C H 0.1486 0.0325 0.1698 0.350 Uiso 1 1 calc R U . . .
C26' C 0.1088(5) 0.0229(9) 1.0018(7) 0.154(5) Uani 1 1 d . . . . .
H26F H 0.0815 -0.0115 0.9777 0.200 Uiso 1 1 calc R U . . .
H26E H 0.0910 0.0642 1.0329 0.200 Uiso 1 1 calc R U . . .
H26D H 0.1321 -0.0113 1.0329 0.200 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C23 1.532(10) . ?
N1 C23 1.532(10) 2 ?
N1 C9 1.538(9) . ?
N1 C9 1.538(9) 2 ?
N1' C23' 1.512(9) . ?
N1' C23' 1.512(9) 2 ?
N1' C9' 1.522(9) 2 ?
N1' C9' 1.522(9) . ?
C1 C2' 1.404(10) . ?
C1 C2 1.410(11) . ?
C1 C1 1.494(14) 2 ?
C2 C3 1.403(11) . ?
C2 C9 1.497(11) . ?
C2' C3' 1.377(10) . ?
C2' C9' 1.504(10) . ?
C3 C4 1.395(11) . ?
C3 C11 1.490(12) . ?
C3' C4 1.398(11) . ?
C3' C11' 1.474(12) . ?
C4 H4 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9' H9B' 0.9700 . ?
C9' H9A' 0.9700 . ?
C11 C16 1.380(12) . ?
C11 C12 1.400(13) . ?
C11' C16' 1.367(11) . ?
C11' C12' 1.403(12) . ?
C12 C13 1.377(14) . ?
C12 H12 0.9300 . ?
C12' C13' 1.388(13) . ?
C12' H12' 0.9300 . ?
C13 C14 1.376(17) . ?
C13 H13 0.9300 . ?
C13' C14' 1.328(13) . ?
C13' H13' 0.9300 . ?
C14 C15 1.365(16) . ?
C14 H14 0.9300 . ?
C14' C15' 1.345(13) . ?
C14' H14' 0.9300 . ?
C15 C16 1.378(14) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C15' C16' 1.396(12) . ?
C15' H15' 0.9300 . ?
C16' H16A 0.9300 . ?
C23 C24 1.498(12) . ?
C23 H23B 0.9700 . ?
C23 H23A 0.9700 . ?
C23' C24' 1.515(11) . ?
C23' H23C 0.9700 . ?
C23' H23D 0.9700 . ?
C24 C25 1.516(15) . ?
C24 H24B 0.9700 . ?
C24 H24A 0.9700 . ?
C24' C25' 1.530(12) . ?
C24' H24C 0.9700 . ?
C24' H24D 0.9700 . ?
C25' C26' 1.543(14) . ?
C25' H25D 0.9700 . ?
C25' H25C 0.9700 . ?
C25 C26 1.47(2) . ?
C25 H25B 0.9700 . ?
C25 H25A 0.9700 . ?
C26 H26B 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26C 0.9600 . ?
C26' H26F 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26D 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 N1 C23 112.9(10) . 2 ?
C23 N1 C9 110.2(5) . . ?
C23 N1 C9 107.0(5) 2 . ?
C23 N1 C9 107.0(5) . 2 ?
C23 N1 C9 110.2(5) 2 2 ?
C9 N1 C9 109.5(8) . 2 ?
C23' N1' C23' 113.3(9) . 2 ?
C23' N1' C9' 106.0(4) . 2 ?
C23' N1' C9' 110.8(4) 2 2 ?
C23' N1' C9' 110.8(4) . . ?
C23' N1' C9' 106.0(4) 2 . ?
C9' N1' C9' 109.8(8) 2 . ?
C2' C1 C2 121.2(7) . . ?
C2' C1 C1 120.8(5) . 2 ?
C2 C1 C1 118.0(6) . 2 ?
C3 C2 C1 118.2(8) . . ?
C3 C2 C9 122.5(8) . . ?
C1 C2 C9 119.3(8) . . ?
C3' C2' C1 120.2(7) . . ?
C3' C2' C9' 123.9(8) . . ?
C1 C2' C9' 115.8(7) . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 C11 117.8(9) . . ?
C2 C3 C11 123.0(9) . . ?
C2' C3' C4 118.6(8) . . ?
C2' C3' C11' 123.4(9) . . ?
C4 C3' C11' 118.0(8) . . ?
C3 C4 C3' 122.3(8) . . ?
C3 C4 H4 118.9 . . ?
C3' C4 H4 118.9 . . ?
C2 C9 N1 112.5(6) . . ?
C2 C9 H9A 109.1 . . ?
N1 C9 H9A 109.1 . . ?
C2 C9 H9B 109.1 . . ?
N1 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C2' C9' N1' 115.0(6) . . ?
C2' C9' H9B' 108.5 . . ?
N1' C9' H9B' 108.5 . . ?
C2' C9' H9A' 108.5 . . ?
N1' C9' H9A' 108.5 . . ?
H9B' C9' H9A' 107.5 . . ?
C16 C11 C12 117.6(9) . . ?
C16 C11 C3 121.2(9) . . ?
C12 C11 C3 121.1(9) . . ?
C16' C11' C12' 118.1(9) . . ?
C16' C11' C3' 121.2(8) . . ?
C12' C11' C3' 120.6(8) . . ?
C13 C12 C11 123.0(11) . . ?
C13 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C13' C12' C11' 120.1(10) . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C14 C13 C12 117.5(12) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C14' C13' C12' 120.5(10) . . ?
C14' C13' H13' 119.7 . . ?
C12' C13' H13' 119.7 . . ?
C15 C14 C13 120.6(12) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13' C14' C15' 120.5(10) . . ?
C13' C14' H14' 119.7 . . ?
C15' C14' H14' 119.7 . . ?
C14 C15 C16 121.7(12) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 119.5(11) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C14' C15' C16' 121.2(10) . . ?
C14' C15' H15' 119.4 . . ?
C16' C15' H15' 119.4 . . ?
C11' C16' C15' 119.5(9) . . ?
C11' C16' H16A 120.3 . . ?
C15' C16' H16A 120.3 . . ?
C24 C23 N1 114.7(8) . . ?
C24 C23 H23B 108.6 . . ?
N1 C23 H23B 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N1 C23 H23A 108.6 . . ?
H23B C23 H23A 107.6 . . ?
N1' C23' C24' 114.6(7) . . ?
N1' C23' H23C 108.6 . . ?
C24' C23' H23C 108.6 . . ?
N1' C23' H23D 108.6 . . ?
C24' C23' H23D 108.6 . . ?
H23C C23' H23D 107.6 . . ?
C23 C24 C25 109.3(10) . . ?
C23 C24 H24B 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24A 109.8 . . ?
H24B C24 H24A 108.3 . . ?
C23' C24' C25' 109.5(8) . . ?
C23' C24' H24C 109.8 . . ?
C25' C24' H24C 109.8 . . ?
C23' C24' H24D 109.8 . . ?
C25' C24' H24D 109.8 . . ?
H24C C24' H24D 108.2 . . ?
C24' C25' C26' 112.7(9) . . ?
C24' C25' H25D 109.1 . . ?
C26' C25' H25D 109.1 . . ?
C24' C25' H25C 109.1 . . ?
C26' C25' H25C 109.1 . . ?
H25D C25' H25C 107.8 . . ?
C26 C25 C24 112.7(14) . . ?
C26 C25 H25B 109.0 . . ?
C24 C25 H25B 109.0 . . ?
C26 C25 H25A 109.0 . . ?
C24 C25 H25A 109.0 . . ?
H25B C25 H25A 107.8 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
C25' C26' H26F 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26F C26' H26E 109.5 . . ?
C25' C26' H26D 109.5 . . ?
H26F C26' H26D 109.5 . . ?
H26E C26' H26D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2' C1 C2 C3 2.8(11) . . . . ?
C1 C1 C2 C3 -177.7(7) 2 . . . ?
C2' C1 C2 C9 -179.1(7) . . . . ?
C1 C1 C2 C9 0.5(11) 2 . . . ?
C2 C1 C2' C3' 0.7(11) . . . . ?
C1 C1 C2' C3' -178.8(8) 2 . . . ?
C2 C1 C2' C9' -178.4(7) . . . . ?
C1 C1 C2' C9' 2.1(11) 2 . . . ?
C1 C2 C3 C4 -4.1(11) . . . . ?
C9 C2 C3 C4 177.8(7) . . . . ?
C1 C2 C3 C11 176.7(8) . . . . ?
C9 C2 C3 C11 -1.4(12) . . . . ?
C1 C2' C3' C4 -2.8(11) . . . . ?
C9' C2' C3' C4 176.2(7) . . . . ?
C1 C2' C3' C11' 176.6(7) . . . . ?
C9' C2' C3' C11' -4.3(12) . . . . ?
C2 C3 C4 C3' 2.0(12) . . . . ?
C11 C3 C4 C3' -178.7(8) . . . . ?
C2' C3' C4 C3 1.5(12) . . . . ?
C11' C3' C4 C3 -178.0(7) . . . . ?
C3 C2 C9 N1 -105.9(8) . . . . ?
C1 C2 C9 N1 76.0(9) . . . . ?
C23 N1 C9 C2 72.7(9) . . . . ?
C23 N1 C9 C2 -164.2(7) 2 . . . ?
C9 N1 C9 C2 -44.8(5) 2 . . . ?
C3' C2' C9' N1' -105.6(8) . . . . ?
C1 C2' C9' N1' 73.5(8) . . . . ?
C23' N1' C9' C2' 70.9(9) . . . . ?
C23' N1' C9' C2' -165.7(7) 2 . . . ?
C9' N1' C9' C2' -45.9(5) 2 . . . ?
C4 C3 C11 C16 120.7(10) . . . . ?
C2 C3 C11 C16 -60.0(12) . . . . ?
C4 C3 C11 C12 -58.1(12) . . . . ?
C2 C3 C11 C12 121.1(10) . . . . ?
C2' C3' C11' C16' -55.9(12) . . . . ?
C4 C3' C11' C16' 123.6(9) . . . . ?
C2' C3' C11' C12' 125.6(9) . . . . ?
C4 C3' C11' C12' -55.0(11) . . . . ?
C16 C11 C12 C13 2.2(15) . . . . ?
C3 C11 C12 C13 -178.9(10) . . . . ?
C16' C11' C12' C13' 0.3(14) . . . . ?
C3' C11' C12' C13' 178.9(9) . . . . ?
C11 C12 C13 C14 -1.1(18) . . . . ?
C11' C12' C13' C14' 0.8(16) . . . . ?
C12 C13 C14 C15 0.4(19) . . . . ?
C12' C13' C14' C15' -1.1(18) . . . . ?
C13 C14 C15 C16 -0.9(19) . . . . ?
C14 C15 C16 C11 2.1(16) . . . . ?
C12 C11 C16 C15 -2.6(14) . . . . ?
C3 C11 C16 C15 178.5(9) . . . . ?
C13' C14' C15' C16' 0.2(17) . . . . ?
C12' C11' C16' C15' -1.2(13) . . . . ?
C3' C11' C16' C15' -179.8(8) . . . . ?
C14' C15' C16' C11' 1.0(15) . . . . ?
C23 N1 C23 C24 -49.7(7) 2 . . . ?
C9 N1 C23 C24 70.0(10) . . . . ?
C9 N1 C23 C24 -171.1(8) 2 . . . ?
C23' N1' C23' C24' -51.3(6) 2 . . . ?
C9' N1' C23' C24' -173.1(7) 2 . . . ?
C9' N1' C23' C24' 67.8(9) . . . . ?
N1 C23 C24 C25 173.9(8) . . . . ?
N1' C23' C24' C25' 179.4(8) . . . . ?
C23' C24' C25' C26' 178.2(9) . . . . ?
C23 C24 C25 C26 -176.4(13) . . . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.059



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1813221'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
N-((6-butyl-2,4,8,10-tetraphenyl-6,7-dihydro-5H-dibenzo[c,e]azepin-1-yl)methyl)-N-ethylbutan-1-amine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 N2'
_chemical_formula_sum            'C48 H48 N2'
_chemical_formula_weight         652.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.0148(17)
_cell_length_b                   9.6841(11)
_cell_length_c                   25.874(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.421(3)
_cell_angle_gamma                90
_cell_volume                     3700.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(3)
_cell_measurement_reflns_used    17214
_cell_measurement_theta_min      3.195
_cell_measurement_theta_max      25.79

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.969220
_exptl_absorpt_correction_T_max  0.994830
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(3)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            32947
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_av_R_equivalents  0.2009
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.113
_diffrn_reflns_theta_max         21.967
_diffrn_reflns_theta_full        21.967
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4488
_reflns_number_gt                2726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Spek, A.L. (2003). J.Appl.Cryst. 36,7-13.'
_computing_publication_material  'Spek, A.L. (2009). Acta Cryst. D65, 148-155.'
# PLATON (Spek, 2009)
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4488
_refine_ls_number_parameters     463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1306
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5439(2) 0.1148(3) 0.29542(11) 0.0333(8) Uani 1 1 d . . . . .
N1' N 0.8186(2) 0.1996(3) 0.14575(11) 0.0357(9) Uani 1 1 d . . . . .
C1 C 0.7165(3) 0.1604(4) 0.24242(14) 0.0313(10) Uani 1 1 d . . . . .
C2 C 0.6989(3) 0.1945(4) 0.29246(14) 0.0312(10) Uani 1 1 d . . . . .
C2' C 0.8031(3) 0.1245(4) 0.23498(13) 0.0317(10) Uani 1 1 d . . . . .
C3 C 0.7707(3) 0.1917(4) 0.33581(13) 0.0305(10) Uani 1 1 d . . . . .
C3' C 0.8758(3) 0.1251(4) 0.27805(14) 0.0316(10) Uani 1 1 d . . . . .
C4 C 0.8571(3) 0.1597(4) 0.32696(14) 0.0322(10) Uani 1 1 d . . . . .
H4 H 0.9059 0.1617 0.3560 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6394(3) 0.1612(4) 0.19604(13) 0.0322(10) Uani 1 1 d . . . . .
C6 C 0.5590(3) 0.0913(4) 0.19957(14) 0.0336(10) Uani 1 1 d . . . . .
C6' C 0.6528(3) 0.2297(4) 0.14988(14) 0.0304(10) Uani 1 1 d . . . . .
C7 C 0.4887(3) 0.0892(4) 0.15555(14) 0.0318(10) Uani 1 1 d . . . . .
C7' C 0.5820(3) 0.2255(4) 0.10565(14) 0.0326(10) Uani 1 1 d . . . . .
C8 C 0.5028(3) 0.1571(4) 0.10987(14) 0.0332(10) Uani 1 1 d . . . . .
H8 H 0.4552 0.1561 0.0801 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6033(3) 0.2356(4) 0.29680(14) 0.0347(11) Uani 1 1 d . . . . .
H9A H 0.6043 0.2863 0.3301 0.042 Uiso 1 1 calc R U . . .
H9B H 0.5788 0.2983 0.2674 0.042 Uiso 1 1 calc R U . . .
C9' C 0.8140(3) 0.0795(4) 0.18027(14) 0.0355(11) Uani 1 1 d . . . . .
H9'1 H 0.8700 0.0241 0.1826 0.043 Uiso 1 1 calc R U . . .
H9'2 H 0.7621 0.0204 0.1649 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5524(3) 0.0208(4) 0.25155(13) 0.0329(10) Uani 1 1 d . . . . .
H10C H 0.4994 -0.0417 0.2456 0.040 Uiso 1 1 calc R U . . .
H10D H 0.6070 -0.0370 0.2622 0.040 Uiso 1 1 calc R U . . .
C10' C 0.7435(3) 0.2974(4) 0.14897(14) 0.0353(10) Uani 1 1 d . . . . .
H10A H 0.7368 0.3608 0.1185 0.042 Uiso 1 1 calc R U . . .
H10B H 0.7603 0.3539 0.1812 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7565(3) 0.2206(4) 0.39043(14) 0.0348(11) Uani 1 1 d . . . . .
C11' C 0.9695(3) 0.0835(4) 0.27248(14) 0.0321(10) Uani 1 1 d . . . . .
C12 C 0.8117(3) 0.3120(4) 0.42307(14) 0.0377(11) Uani 1 1 d . . . . .
H12 H 0.8604 0.3560 0.4108 0.045 Uiso 1 1 calc R U . . .
C12' C 1.0182(3) -0.0091(4) 0.30773(15) 0.0383(11) Uani 1 1 d . . . . .
H12' H 0.9929 -0.0424 0.3364 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7964(3) 0.3400(5) 0.47362(15) 0.0449(12) Uani 1 1 d . . . . .
H13 H 0.8343 0.4036 0.4953 0.054 Uiso 1 1 calc R U . . .
C13' C 1.1037(3) -0.0534(4) 0.30142(16) 0.0446(11) Uani 1 1 d . . . . .
H13' H 1.1362 -0.1169 0.3258 0.054 Uiso 1 1 calc R U . . .
C14 C 0.7262(3) 0.2756(5) 0.49244(15) 0.0486(13) Uani 1 1 d . . . . .
H14 H 0.7152 0.2959 0.5267 0.058 Uiso 1 1 calc R U . . .
C14' C 1.1416(3) -0.0063(5) 0.26017(17) 0.0485(12) Uani 1 1 d . . . . .
H14' H 1.1991 -0.0391 0.2553 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6722(3) 0.1815(5) 0.46088(15) 0.0461(12) Uani 1 1 d . . . . .
H15 H 0.6252 0.1350 0.4739 0.055 Uiso 1 1 calc R U . . .
C15' C 1.0948(3) 0.0897(5) 0.22586(16) 0.0452(12) Uani 1 1 d . . . . .
H15' H 1.1214 0.1250 0.1980 0.054 Uiso 1 1 calc R U . . .
C16 C 0.6863(3) 0.1545(4) 0.41020(14) 0.0372(11) Uani 1 1 d . . . . .
H16 H 0.6482 0.0908 0.3887 0.045 Uiso 1 1 calc R U . . .
C16' C 1.0099(3) 0.1347(4) 0.23173(15) 0.0410(11) Uani 1 1 d . . . . .
H16' H 0.9787 0.2008 0.2080 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4005(3) 0.0161(4) 0.15299(13) 0.0313(10) Uani 1 1 d . . . . .
C17' C 0.5902(3) 0.2843(4) 0.05319(14) 0.0324(10) Uani 1 1 d . . . . .
C18 C 0.3960(3) -0.1217(4) 0.16630(14) 0.0362(11) Uani 1 1 d . . . . .
H18 H 0.4504 -0.1701 0.1796 0.043 Uiso 1 1 calc R U . . .
C18' C 0.6090(3) 0.4223(5) 0.04570(15) 0.0406(11) Uani 1 1 d . . . . .
H18' H 0.6171 0.4839 0.0747 0.049 Uiso 1 1 calc R U . . .
C19 C 0.3135(3) -0.1909(5) 0.16056(15) 0.0442(12) Uani 1 1 d . . . . .
H19 H 0.3119 -0.2854 0.1702 0.053 Uiso 1 1 calc R U . . .
C19' C 0.6162(3) 0.4717(5) -0.00424(16) 0.0466(12) Uani 1 1 d . . . . .
H19' H 0.6299 0.5661 -0.0089 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2340(3) -0.1224(5) 0.14084(15) 0.0448(12) Uani 1 1 d . . . . .
H20 H 0.1776 -0.1691 0.1374 0.054 Uiso 1 1 calc R U . . .
C20' C 0.6034(3) 0.3833(6) -0.04658(17) 0.0553(13) Uani 1 1 d . . . . .
H20' H 0.6090 0.4165 -0.0804 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2370(3) 0.0147(5) 0.12612(14) 0.0411(11) Uani 1 1 d . . . . .
H21 H 0.1827 0.0618 0.1118 0.049 Uiso 1 1 calc R U . . .
C21' C 0.5825(3) 0.2463(6) -0.03989(16) 0.0563(14) Uani 1 1 d . . . . .
H21' H 0.5729 0.1855 -0.0692 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3189(3) 0.0828(4) 0.13231(14) 0.0369(11) Uani 1 1 d . . . . .
H22 H 0.3201 0.1771 0.1223 0.044 Uiso 1 1 calc R U . . .
C22' C 0.5756(3) 0.1974(5) 0.00982(14) 0.0425(12) Uani 1 1 d . . . . .
H22' H 0.5606 0.1033 0.0141 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4504(3) 0.1592(4) 0.29480(15) 0.0399(11) Uani 1 1 d . . . . .
H23C H 0.4233 0.1885 0.2587 0.048 Uiso 1 1 calc R U . . .
H23D H 0.4509 0.2402 0.3182 0.048 Uiso 1 1 calc R U . . .
C23' C 0.8201(3) 0.1510(5) 0.09206(14) 0.0435(12) Uani 1 1 d . . . . .
H23A H 0.7586 0.1196 0.0760 0.052 Uiso 1 1 calc R U . . .
H23B H 0.8612 0.0705 0.0939 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3913(3) 0.0465(5) 0.31241(15) 0.0458(12) Uani 1 1 d . . . . .
H24A H 0.3310 0.0855 0.3140 0.055 Uiso 1 1 calc R U . . .
H24B H 0.3829 -0.0284 0.2859 0.055 Uiso 1 1 calc R U . . .
C24' C 0.8502(3) 0.2581(5) 0.05755(16) 0.0615(14) Uani 1 1 d . . . . .
H24C H 0.9066 0.3012 0.0764 0.074 Uiso 1 1 calc R U . . .
H24D H 0.8034 0.3311 0.0506 0.074 Uiso 1 1 calc R U . . .
C25 C 0.4312(3) -0.0140(6) 0.36543(19) 0.0812(18) Uani 1 1 d . . . . .
H25A H 0.4498 0.0620 0.3907 0.097 Uiso 1 1 calc R U . . .
H25B H 0.4860 -0.0680 0.3623 0.097 Uiso 1 1 calc R U . . .
C25' C 0.8672(4) 0.2008(7) 0.00481(19) 0.0854(19) Uani 1 1 d . . . . .
H25C H 0.9081 0.1202 0.0117 0.120 Uiso 0.5391 1 calc R U P A 1
H25D H 0.8090 0.1681 -0.0158 0.120 Uiso 0.5391 1 calc R U P A 1
H25E H 0.8113 0.1524 -0.0119 0.120 Uiso 0.4609 1 calc R U P B 2
H25F H 0.8743 0.2812 -0.0178 0.120 Uiso 0.4609 1 calc R U P B 2
C26 C 0.3636(4) -0.1080(7) 0.3868(2) 0.104(2) Uani 1 1 d . . . . .
H26A H 0.3141 -0.0520 0.3956 0.156 Uiso 1 1 calc R U . . .
H26B H 0.3946 -0.1557 0.4184 0.156 Uiso 1 1 calc R U . . .
H26C H 0.3390 -0.1763 0.3600 0.156 Uiso 1 1 calc R U . . .
C26' C 0.9063(7) 0.2990(12) -0.0261(4) 0.090(4) Uani 0.5391 1 d . . P C 1
H26D H 0.8591 0.3621 -0.0434 0.117 Uiso 0.5391 1 calc R U P C 1
H26E H 0.9330 0.2502 -0.0528 0.117 Uiso 0.5391 1 calc R U P C 1
H26F H 0.9534 0.3519 -0.0033 0.117 Uiso 0.5391 1 calc R U P C 1
C26" C 0.9381(9) 0.1136(16) 0.0026(5) 0.106(5) Uani 0.4609 1 d . . P C 2
H26G H 0.9952 0.1611 0.0159 0.137 Uiso 0.4609 1 calc R U P C 2
H26H H 0.9368 0.0852 -0.0339 0.137 Uiso 0.4609 1 calc R U P C 2
H26I H 0.9329 0.0318 0.0242 0.137 Uiso 0.4609 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C23 1.465(5) . ?
N1 C9 1.467(5) . ?
N1 C10 1.479(4) . ?
N1' C23' 1.471(4) . ?
N1' C9' 1.475(5) . ?
N1' C10' 1.487(5) . ?
C1 C2' 1.393(5) . ?
C1 C2 1.407(5) . ?
C1 C5 1.509(5) . ?
C2 C3 1.409(5) . ?
C2 C9 1.513(5) . ?
C2' C3' 1.412(5) . ?
C2' C9' 1.518(5) . ?
C3 C4 1.392(5) . ?
C3 C11 1.494(5) . ?
C3' C4 1.386(5) . ?
C3' C11' 1.495(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(5) . ?
C5 C6' 1.412(5) . ?
C6 C7 1.406(5) . ?
C6 C10 1.527(5) . ?
C6' C7' 1.415(5) . ?
C6' C10' 1.516(5) . ?
C7 C8 1.402(5) . ?
C7 C17 1.493(5) . ?
C7' C8 1.383(5) . ?
C7' C17' 1.497(5) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C11 C12 1.389(5) . ?
C11 C16 1.405(5) . ?
C11' C12' 1.389(5) . ?
C11' C16' 1.398(5) . ?
C12 C13 1.395(5) . ?
C12 H12 0.9500 . ?
C12' C13' 1.390(5) . ?
C12' H12' 0.9500 . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C13' C14' 1.375(5) . ?
C13' H13' 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14 0.9500 . ?
C14' C15' 1.386(6) . ?
C14' H14' 0.9500 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9500 . ?
C15' C16' 1.382(5) . ?
C15' H15' 0.9500 . ?
C16 H16 0.9500 . ?
C16' H16' 0.9500 . ?
C17 C18 1.383(5) . ?
C17 C22 1.403(5) . ?
C17' C18' 1.387(5) . ?
C17' C22' 1.388(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C18' C19' 1.400(5) . ?
C18' H18' 0.9500 . ?
C19 C20 1.380(6) . ?
C19 H19 0.9500 . ?
C19' C20' 1.376(6) . ?
C19' H19' 0.9500 . ?
C20 C21 1.384(6) . ?
C20 H20 0.9500 . ?
C20' C21' 1.382(6) . ?
C20' H20' 0.9500 . ?
C21 C22 1.379(5) . ?
C21 H21 0.9500 . ?
C21' C22' 1.392(5) . ?
C21' H21' 0.9500 . ?
C22 H22 0.9500 . ?
C22' H22' 0.9500 . ?
C23 C24 1.527(5) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23' C24' 1.491(6) . ?
C23' H23A 0.9900 . ?
C23' H23B 0.9900 . ?
C24 C25 1.512(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24' C25' 1.537(6) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25 C26 1.539(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25' C26" 1.368(12) . ?
C25' C26' 1.435(10) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C25' H25E 0.9900 . ?
C25' H25F 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C26" H26G 0.9800 . ?
C26" H26H 0.9800 . ?
C26" H26I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 N1 C9 110.0(3) . . ?
C23 N1 C10 112.8(3) . . ?
C9 N1 C10 111.9(3) . . ?
C23' N1' C9' 109.3(3) . . ?
C23' N1' C10' 113.5(3) . . ?
C9' N1' C10' 110.4(3) . . ?
C2' C1 C2 121.4(3) . . ?
C2' C1 C5 119.5(3) . . ?
C2 C1 C5 119.0(3) . . ?
C1 C2 C3 118.9(3) . . ?
C1 C2 C9 118.0(3) . . ?
C3 C2 C9 123.1(3) . . ?
C1 C2' C3' 119.9(3) . . ?
C1 C2' C9' 117.5(3) . . ?
C3' C2' C9' 122.6(3) . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C11 119.6(3) . . ?
C2 C3 C11 122.0(3) . . ?
C4 C3' C2' 117.8(4) . . ?
C4 C3' C11' 120.2(3) . . ?
C2' C3' C11' 122.0(3) . . ?
C3' C4 C3 123.6(4) . . ?
C3' C4 H4 118.2 . . ?
C3 C4 H4 118.2 . . ?
C6 C5 C6' 122.6(3) . . ?
C6 C5 C1 119.4(3) . . ?
C6' C5 C1 117.9(3) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 C10 117.9(3) . . ?
C7 C6 C10 123.2(4) . . ?
C5 C6' C7' 118.0(3) . . ?
C5 C6' C10' 118.8(3) . . ?
C7' C6' C10' 123.1(3) . . ?
C8 C7 C6 118.1(4) . . ?
C8 C7 C17 117.0(3) . . ?
C6 C7 C17 124.9(3) . . ?
C8 C7' C6' 118.8(3) . . ?
C8 C7' C17' 117.8(3) . . ?
C6' C7' C17' 123.3(4) . . ?
C7' C8 C7 123.7(4) . . ?
C7' C8 H8 118.2 . . ?
C7 C8 H8 118.2 . . ?
N1 C9 C2 111.6(3) . . ?
N1 C9 H9A 109.3 . . ?
C2 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C2 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N1' C9' C2' 111.3(3) . . ?
N1' C9' H9'1 109.4 . . ?
C2' C9' H9'1 109.4 . . ?
N1' C9' H9'2 109.4 . . ?
C2' C9' H9'2 109.4 . . ?
H9'1 C9' H9'2 108.0 . . ?
N1 C10 C6 115.4(3) . . ?
N1 C10 H10C 108.4 . . ?
C6 C10 H10C 108.4 . . ?
N1 C10 H10D 108.4 . . ?
C6 C10 H10D 108.4 . . ?
H10C C10 H10D 107.5 . . ?
N1' C10' C6' 114.7(3) . . ?
N1' C10' H10A 108.6 . . ?
C6' C10' H10A 108.6 . . ?
N1' C10' H10B 108.6 . . ?
C6' C10' H10B 108.6 . . ?
H10A C10' H10B 107.6 . . ?
C12 C11 C16 118.2(4) . . ?
C12 C11 C3 121.5(3) . . ?
C16 C11 C3 120.3(3) . . ?
C12' C11' C16' 118.4(4) . . ?
C12' C11' C3' 120.2(3) . . ?
C16' C11' C3' 121.4(4) . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C11' C12' C13' 120.6(4) . . ?
C11' C12' H12' 119.7 . . ?
C13' C12' H12' 119.7 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14' C13' C12' 120.6(4) . . ?
C14' C13' H13' 119.7 . . ?
C12' C13' H13' 119.7 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C13' C14' C15' 119.1(4) . . ?
C13' C14' H14' 120.4 . . ?
C15' C14' H14' 120.4 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C16' C15' C14' 120.8(4) . . ?
C16' C15' H15' 119.6 . . ?
C14' C15' H15' 119.6 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C15' C16' C11' 120.3(4) . . ?
C15' C16' H16' 119.8 . . ?
C11' C16' H16' 119.8 . . ?
C18 C17 C22 117.5(4) . . ?
C18 C17 C7 121.9(4) . . ?
C22 C17 C7 120.3(4) . . ?
C18' C17' C22' 118.5(4) . . ?
C18' C17' C7' 123.0(3) . . ?
C22' C17' C7' 118.4(4) . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C17' C18' C19' 120.6(4) . . ?
C17' C18' H18' 119.7 . . ?
C19' C18' H18' 119.7 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20' C19' C18' 120.0(5) . . ?
C20' C19' H19' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C19 C20 C21 119.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C19' C20' C21' 120.0(4) . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20' C21' C22' 119.9(4) . . ?
C20' C21' H21' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C21 C22 C17 121.5(4) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C17' C22' C21' 120.9(4) . . ?
C17' C22' H22' 119.5 . . ?
C21' C22' H22' 119.5 . . ?
N1 C23 C24 113.2(3) . . ?
N1 C23 H23C 108.9 . . ?
C24 C23 H23C 108.9 . . ?
N1 C23 H23D 108.9 . . ?
C24 C23 H23D 108.9 . . ?
H23C C23 H23D 107.8 . . ?
N1' C23' C24' 113.7(4) . . ?
N1' C23' H23A 108.8 . . ?
C24' C23' H23A 108.8 . . ?
N1' C23' H23B 108.8 . . ?
C24' C23' H23B 108.8 . . ?
H23A C23' H23B 107.7 . . ?
C25 C24 C23 113.0(3) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C23' C24' C25' 113.5(4) . . ?
C23' C24' H24C 108.9 . . ?
C25' C24' H24C 108.9 . . ?
C23' C24' H24D 108.9 . . ?
C25' C24' H24D 108.9 . . ?
H24C C24' H24D 107.7 . . ?
C24 C25 C26 112.1(4) . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
C26 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26" C25' C24' 121.0(7) . . ?
C26' C25' C24' 114.0(7) . . ?
C26' C25' H25C 108.8 . . ?
C24' C25' H25C 108.8 . . ?
C26' C25' H25D 108.8 . . ?
C24' C25' H25D 108.8 . . ?
H25C C25' H25D 107.6 . . ?
C26" C25' H25E 107.1 . . ?
C24' C25' H25E 107.1 . . ?
C26" C25' H25F 107.1 . . ?
C24' C25' H25F 107.1 . . ?
H25E C25' H25F 106.8 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25' C26" H26G 109.5 . . ?
C25' C26" H26H 109.5 . . ?
H26G C26" H26H 109.5 . . ?
C25' C26" H26I 109.5 . . ?
H26G C26" H26I 109.5 . . ?
H26H C26" H26I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2' C1 C2 C3 -0.1(6) . . . . ?
C5 C1 C2 C3 179.1(3) . . . . ?
C2' C1 C2 C9 178.6(4) . . . . ?
C5 C1 C2 C9 -2.2(5) . . . . ?
C2 C1 C2' C3' -1.5(6) . . . . ?
C5 C1 C2' C3' 179.3(3) . . . . ?
C2 C1 C2' C9' 175.7(3) . . . . ?
C5 C1 C2' C9' -3.5(5) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C9 C2 C3 C4 -176.5(4) . . . . ?
C1 C2 C3 C11 -177.3(4) . . . . ?
C9 C2 C3 C11 4.1(6) . . . . ?
C1 C2' C3' C4 1.1(6) . . . . ?
C9' C2' C3' C4 -176.0(3) . . . . ?
C1 C2' C3' C11' 178.2(4) . . . . ?
C9' C2' C3' C11' 1.1(6) . . . . ?
C2' C3' C4 C3 1.0(6) . . . . ?
C11' C3' C4 C3 -176.2(4) . . . . ?
C2 C3 C4 C3' -2.6(6) . . . . ?
C11 C3 C4 C3' 176.8(4) . . . . ?
C2' C1 C5 C6 129.6(4) . . . . ?
C2 C1 C5 C6 -49.6(5) . . . . ?
C2' C1 C5 C6' -48.4(5) . . . . ?
C2 C1 C5 C6' 132.4(4) . . . . ?
C6' C5 C6 C7 -0.2(6) . . . . ?
C1 C5 C6 C7 -178.1(3) . . . . ?
C6' C5 C6 C10 179.9(4) . . . . ?
C1 C5 C6 C10 2.0(5) . . . . ?
C6 C5 C6' C7' -0.6(6) . . . . ?
C1 C5 C6' C7' 177.4(3) . . . . ?
C6 C5 C6' C10' -177.4(4) . . . . ?
C1 C5 C6' C10' 0.5(5) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C10 C6 C7 C8 -179.7(4) . . . . ?
C5 C6 C7 C17 178.3(4) . . . . ?
C10 C6 C7 C17 -1.7(6) . . . . ?
C5 C6' C7' C8 1.1(6) . . . . ?
C10' C6' C7' C8 177.8(4) . . . . ?
C5 C6' C7' C17' -175.1(4) . . . . ?
C10' C6' C7' C17' 1.6(6) . . . . ?
C6' C7' C8 C7 -1.0(6) . . . . ?
C17' C7' C8 C7 175.4(4) . . . . ?
C6 C7 C8 C7' 0.2(6) . . . . ?
C17 C7 C8 C7' -177.9(4) . . . . ?
C23 N1 C9 C2 -174.8(3) . . . . ?
C10 N1 C9 C2 -48.5(4) . . . . ?
C1 C2 C9 N1 78.2(4) . . . . ?
C3 C2 C9 N1 -103.2(4) . . . . ?
C23' N1' C9' C2' -174.5(3) . . . . ?
C10' N1' C9' C2' -49.0(4) . . . . ?
C1 C2' C9' N1' 80.7(4) . . . . ?
C3' C2' C9' N1' -102.1(4) . . . . ?
C23 N1 C10 C6 83.6(4) . . . . ?
C9 N1 C10 C6 -41.2(4) . . . . ?
C5 C6 C10 N1 71.5(5) . . . . ?
C7 C6 C10 N1 -108.4(4) . . . . ?
C23' N1' C10' C6' 81.6(4) . . . . ?
C9' N1' C10' C6' -41.6(4) . . . . ?
C5 C6' C10' N1' 73.4(4) . . . . ?
C7' C6' C10' N1' -103.3(4) . . . . ?
C4 C3 C11 C12 48.9(5) . . . . ?
C2 C3 C11 C12 -131.8(4) . . . . ?
C4 C3 C11 C16 -130.8(4) . . . . ?
C2 C3 C11 C16 48.5(5) . . . . ?
C4 C3' C11' C12' 45.1(5) . . . . ?
C2' C3' C11' C12' -131.9(4) . . . . ?
C4 C3' C11' C16' -135.6(4) . . . . ?
C2' C3' C11' C16' 47.3(6) . . . . ?
C16 C11 C12 C13 -1.6(6) . . . . ?
C3 C11 C12 C13 178.7(4) . . . . ?
C16' C11' C12' C13' -2.3(6) . . . . ?
C3' C11' C12' C13' 176.9(4) . . . . ?
C11 C12 C13 C14 0.8(6) . . . . ?
C11' C12' C13' C14' 0.1(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C12' C13' C14' C15' 2.1(6) . . . . ?
C13 C14 C15 C16 -1.9(7) . . . . ?
C13' C14' C15' C16' -2.1(6) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C12 C11 C16 C15 0.7(6) . . . . ?
C3 C11 C16 C15 -179.6(4) . . . . ?
C14' C15' C16' C11' -0.2(6) . . . . ?
C12' C11' C16' C15' 2.4(6) . . . . ?
C3' C11' C16' C15' -176.8(4) . . . . ?
C8 C7 C17 C18 126.0(4) . . . . ?
C6 C7 C17 C18 -52.0(5) . . . . ?
C8 C7 C17 C22 -48.2(5) . . . . ?
C6 C7 C17 C22 133.7(4) . . . . ?
C8 C7' C17' C18' 124.3(4) . . . . ?
C6' C7' C17' C18' -59.5(6) . . . . ?
C8 C7' C17' C22' -53.6(5) . . . . ?
C6' C7' C17' C22' 122.6(4) . . . . ?
C22 C17 C18 C19 -1.5(5) . . . . ?
C7 C17 C18 C19 -175.9(3) . . . . ?
C22' C17' C18' C19' -2.2(6) . . . . ?
C7' C17' C18' C19' 179.9(4) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C17' C18' C19' C20' 0.8(6) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C18' C19' C20' C21' 0.8(7) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C19' C20' C21' C22' -0.8(7) . . . . ?
C20 C21 C22 C17 0.5(6) . . . . ?
C18 C17 C22 C21 0.9(5) . . . . ?
C7 C17 C22 C21 175.4(3) . . . . ?
C18' C17' C22' C21' 2.1(6) . . . . ?
C7' C17' C22' C21' -179.8(4) . . . . ?
C20' C21' C22' C17' -0.6(7) . . . . ?
C9 N1 C23 C24 -159.9(3) . . . . ?
C10 N1 C23 C24 74.4(4) . . . . ?
C9' N1' C23' C24' -163.9(4) . . . . ?
C10' N1' C23' C24' 72.3(5) . . . . ?
N1 C23 C24 C25 53.8(5) . . . . ?
N1' C23' C24' C25' 170.2(4) . . . . ?
C23 C24 C25 C26 169.9(5) . . . . ?
C23' C24' C25' C26" -68.5(10) . . . . ?
C23' C24' C25' C26' -173.1(7) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.045


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1813222'
_audit_update_record             
;
2017-12-22 deposited with the CCDC.
2018-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
5,11-dibutyl-1,3,7,9-tetraphenyl-4,5,6,10,11,12-hexahydro-5,11-diazadibenzo[ef,kl]heptalene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 N2'
_chemical_formula_sum            'C48 H48 N2'
_chemical_formula_weight         652.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2542(11)
_cell_length_b                   12.3204(11)
_cell_length_c                   12.4610(11)
_cell_angle_alpha                91.981(7)
_cell_angle_beta                 106.699(7)
_cell_angle_gamma                93.107(7)
_cell_volume                     1796.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    10162
_cell_measurement_theta_min      6.23
_cell_measurement_theta_max      54.84

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
T.Higashi, Numerical Absorption Correction, NUMABS, 2002
T.Higashi, Empirical Absorption Correction, 2001
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID II'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_details      
;
 Scan : N=1,PHI=0.0,CHI=30.0,OMEGA=25.0,225.0,5.0,COUPLE=0.0
 Scan : N=2,PHI=180.0,CHI=30.0,OMEGA=0.0,225.0,5.0,COUPLE=0.0
 ORIENTATION matrix:
 U(1,1)= 0.0553 U(1,2)= 0.0392 U(1,3)=-0.0329
 U(2,1)=-0.0173 U(2,2)= 0.0709 U(2,3)= 0.0309
 U(3,1)= 0.0627 U(3,2)=-0.0076 U(3,3)= 0.0707
;
_diffrn_reflns_number            27627
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.120
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6561
_reflns_number_gt                4502
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
# Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²+0.5240P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6561
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.25717(13) 0.35629(12) 0.81162(13) 0.0270(4) Uani 1 1 d . . . . .
N1' N 0.61218(14) 0.31337(13) 0.54321(14) 0.0324(4) Uani 1 1 d . . . . .
C1 C 0.40195(16) 0.28667(15) 0.64643(15) 0.0255(4) Uani 1 1 d . . . . .
C2 C 0.33511(15) 0.22322(15) 0.69895(15) 0.0246(4) Uani 1 1 d . . . . .
C2' C 0.41044(16) 0.25589(15) 0.53897(15) 0.0271(4) Uani 1 1 d . . . . .
C3 C 0.27573(16) 0.12744(15) 0.64321(15) 0.0256(4) Uani 1 1 d . . . . .
C3' C 0.34823(16) 0.16114(15) 0.48306(15) 0.0272(4) Uani 1 1 d . . . . .
C4 C 0.28355(16) 0.09870(15) 0.53660(16) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.2431 0.0338 0.4989 0.034 Uiso 1 1 calc R U . . .
C5 C 0.46625(17) 0.38903(15) 0.70618(16) 0.0271(4) Uani 1 1 d . . . . .
C6 C 0.41155(16) 0.46242(15) 0.75880(15) 0.0267(4) Uani 1 1 d . . . . .
C6' C 0.58116(16) 0.40754(15) 0.71045(16) 0.0274(4) Uani 1 1 d . . . . .
C7 C 0.47512(16) 0.55401(15) 0.82129(15) 0.0270(4) Uani 1 1 d . . . . .
C7' C 0.64146(16) 0.50391(15) 0.76466(16) 0.0276(4) Uani 1 1 d . . . . .
C8 C 0.58817(17) 0.57303(15) 0.82081(16) 0.0290(5) Uani 1 1 d . . . . .
H8 H 0.6306 0.6361 0.8607 0.035 Uiso 1 1 calc R U . . .
C9 C 0.32829(16) 0.26300(15) 0.81370(15) 0.0268(4) Uani 1 1 d . . . . .
H9A H 0.2972 0.2020 0.8482 0.032 Uiso 1 1 calc R U . . .
H9B H 0.4065 0.2840 0.8621 0.032 Uiso 1 1 calc R U . . .
C9' C 0.48842(17) 0.32409(16) 0.48956(16) 0.0311(5) Uani 1 1 d . . . . .
H9'1 H 0.4705 0.3032 0.4086 0.037 Uiso 1 1 calc R U . . .
H9'2 H 0.4722 0.4015 0.4963 0.037 Uiso 1 1 calc R U . . .
C10 C 0.28434(16) 0.44079(15) 0.74056(16) 0.0282(4) Uani 1 1 d . . . . .
H10C H 0.2519 0.5092 0.7566 0.034 Uiso 1 1 calc R U . . .
H10D H 0.2475 0.4179 0.6608 0.034 Uiso 1 1 calc R U . . .
C10' C 0.63850(17) 0.31881(16) 0.66571(16) 0.0308(5) Uani 1 1 d . . . . .
H10A H 0.7222 0.3309 0.6989 0.037 Uiso 1 1 calc R U . . .
H10B H 0.6145 0.2480 0.6899 0.037 Uiso 1 1 calc R U . . .
C11 C 0.19970(17) 0.05660(15) 0.69034(16) 0.0277(4) Uani 1 1 d . . . . .
C11' C 0.34264(17) 0.12734(15) 0.36402(16) 0.0297(5) Uani 1 1 d . . . . .
C12 C 0.08267(17) 0.04846(17) 0.63973(17) 0.0350(5) Uani 1 1 d . . . . .
H12 H 0.0514 0.0887 0.5756 0.042 Uiso 1 1 calc R U . . .
C12' C 0.26513(18) 0.17245(16) 0.27551(16) 0.0350(5) Uani 1 1 d . . . . .
H12' H 0.2183 0.2265 0.2905 0.042 Uiso 1 1 calc R U . . .
C13 C 0.01062(19) -0.01770(19) 0.68145(19) 0.0444(6) Uani 1 1 d . . . . .
H13 H -0.0694 -0.0216 0.6463 0.053 Uiso 1 1 calc R U . . .
C13' C 0.2553(2) 0.13940(17) 0.16521(17) 0.0396(5) Uani 1 1 d . . . . .
H13' H 0.2016 0.1707 0.1054 0.048 Uiso 1 1 calc R U . . .
C14 C 0.05449(19) -0.07782(18) 0.77361(19) 0.0424(6) Uani 1 1 d . . . . .
H14 H 0.0052 -0.1236 0.8016 0.051 Uiso 1 1 calc R U . . .
C14' C 0.3228(2) 0.06182(17) 0.14221(18) 0.0390(5) Uani 1 1 d . . . . .
H14' H 0.3159 0.0395 0.0667 0.047 Uiso 1 1 calc R U . . .
C15 C 0.17046(19) -0.07071(18) 0.82454(19) 0.0406(5) Uani 1 1 d . . . . .
H15 H 0.2013 -0.1116 0.8882 0.049 Uiso 1 1 calc R U . . .
C15' C 0.4011(2) 0.01621(17) 0.22957(18) 0.0396(5) Uani 1 1 d . . . . .
H15' H 0.4486 -0.0369 0.2141 0.047 Uiso 1 1 calc R U . . .
C16 C 0.24268(18) -0.00417(16) 0.78349(17) 0.0340(5) Uani 1 1 d . . . . .
H16 H 0.3226 -0.0001 0.8195 0.041 Uiso 1 1 calc R U . . .
C16' C 0.40977(18) 0.04834(16) 0.33937(17) 0.0354(5) Uani 1 1 d . . . . .
H16' H 0.4626 0.0158 0.3989 0.042 Uiso 1 1 calc R U . . .
C17 C 0.42918(16) 0.63082(15) 0.89028(16) 0.0276(4) Uani 1 1 d . . . . .
C17' C 0.76207(17) 0.53237(15) 0.76641(17) 0.0321(5) Uani 1 1 d . . . . .
C18 C 0.35728(17) 0.59469(16) 0.95225(16) 0.0303(5) Uani 1 1 d . . . . .
H18 H 0.3332 0.5197 0.9481 0.036 Uiso 1 1 calc R U . . .
C18' C 0.79331(19) 0.53219(17) 0.6672(2) 0.0413(5) Uani 1 1 d . . . . .
H18' H 0.7386 0.5090 0.5981 0.050 Uiso 1 1 calc R U . . .
C19 C 0.32051(17) 0.66720(16) 1.01988(17) 0.0329(5) Uani 1 1 d . . . . .
H19 H 0.2697 0.6417 1.0598 0.039 Uiso 1 1 calc R U . . .
C19' C 0.9033(2) 0.56544(19) 0.6687(2) 0.0522(7) Uani 1 1 d . . . . .
H19' H 0.9233 0.5659 0.6005 0.063 Uiso 1 1 calc R U . . .
C20 C 0.35701(18) 0.77596(17) 1.02977(17) 0.0355(5) Uani 1 1 d . . . . .
H20 H 0.3328 0.8249 1.0776 0.043 Uiso 1 1 calc R U . . .
C20' C 0.9844(2) 0.59805(19) 0.7686(3) 0.0555(7) Uani 1 1 d . . . . .
H20' H 1.0597 0.6215 0.7691 0.067 Uiso 1 1 calc R U . . .
C21 C 0.42906(17) 0.81327(16) 0.96954(17) 0.0340(5) Uani 1 1 d . . . . .
H21 H 0.4546 0.8881 0.9761 0.041 Uiso 1 1 calc R U . . .
C21' C 0.9551(2) 0.59633(18) 0.8673(2) 0.0498(6) Uani 1 1 d . . . . .
H21' H 1.0110 0.6175 0.9363 0.060 Uiso 1 1 calc R U . . .
C22 C 0.46398(17) 0.74170(15) 0.89961(16) 0.0305(5) Uani 1 1 d . . . . .
H22 H 0.5122 0.7683 0.8574 0.037 Uiso 1 1 calc R U . . .
C22' C 0.84508(17) 0.56404(16) 0.86681(19) 0.0383(5) Uani 1 1 d . . . . .
H22' H 0.8259 0.5634 0.9354 0.046 Uiso 1 1 calc R U . . .
C23 C 0.13370(16) 0.32635(16) 0.77237(17) 0.0312(5) Uani 1 1 d . . . . .
H23A H 0.1156 0.2873 0.6979 0.037 Uiso 1 1 calc R U . . .
H23B H 0.0923 0.3938 0.7627 0.037 Uiso 1 1 calc R U . . .
C23' C 0.65312(19) 0.21162(16) 0.50795(18) 0.0371(5) Uani 1 1 d . . . . .
H23C H 0.5970 0.1507 0.5078 0.044 Uiso 1 1 calc R U . . .
H23D H 0.7261 0.1973 0.5635 0.044 Uiso 1 1 calc R U . . .
C24 C 0.09027(17) 0.25527(17) 0.85076(17) 0.0342(5) Uani 1 1 d . . . . .
H24A H 0.1214 0.1828 0.8507 0.041 Uiso 1 1 calc R U . . .
H24B H 0.1184 0.2884 0.9281 0.041 Uiso 1 1 calc R U . . .
C24' C 0.6711(2) 0.21423(19) 0.39383(19) 0.0456(6) Uani 1 1 d . . . . .
H24C H 0.5980 0.2285 0.3384 0.055 Uiso 1 1 calc R U . . .
H24D H 0.6925 0.1417 0.3736 0.055 Uiso 1 1 calc R U . . .
C25 C -0.03931(19) 0.2415(2) 0.8166(2) 0.0478(6) Uani 1 1 d . . . . .
H25A H -0.0699 0.3136 0.8218 0.057 Uiso 1 1 calc R U . . .
H25B H -0.0673 0.2138 0.7373 0.057 Uiso 1 1 calc R U . . .
C25' C 0.7622(2) 0.2992(2) 0.3855(2) 0.0530(6) Uani 1 1 d . . . . .
H25E H 0.7490 0.3707 0.4164 0.064 Uiso 0.5308 1 calc R U P A 1
H25F H 0.7602 0.3065 0.3061 0.064 Uiso 0.5308 1 calc R U P A 1
H25C H 0.7732 0.2873 0.3104 0.064 Uiso 0.4692 1 calc R U P B 2
H25D H 0.7294 0.3708 0.3861 0.064 Uiso 0.4692 1 calc R U P B 2
C26 C -0.0850(2) 0.1647(2) 0.8879(3) 0.0637(8) Uani 1 1 d . . . . .
H26A H -0.0536 0.0935 0.8848 0.096 Uiso 1 1 calc R U . . .
H26B H -0.1685 0.1564 0.8594 0.096 Uiso 1 1 calc R U . . .
H26C H -0.0626 0.1943 0.9657 0.096 Uiso 1 1 calc R U . . .
C26' C 0.8825(5) 0.2600(5) 0.4556(5) 0.0545(14) Uiso 0.5308 1 d . . P C 1
H26G H 0.8870 0.2617 0.5354 0.082 Uiso 0.5308 1 calc R U P C 1
H26H H 0.9439 0.3085 0.4445 0.082 Uiso 0.5308 1 calc R U P C 1
H26I H 0.8907 0.1855 0.4300 0.082 Uiso 0.5308 1 calc R U P C 1
C26" C 0.8745(5) 0.3096(6) 0.4653(5) 0.0597(17) Uiso 0.4692 1 d . . P C 2
H26D H 0.8674 0.3160 0.5416 0.090 Uiso 0.4692 1 calc R U P C 2
H26E H 0.9168 0.3748 0.4511 0.090 Uiso 0.4692 1 calc R U P C 2
H26F H 0.9157 0.2452 0.4573 0.090 Uiso 0.4692 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C23 1.472(2) . ?
N1 C10 1.475(2) . ?
N1 C9 1.476(2) . ?
N1' C10' 1.465(2) . ?
N1' C23' 1.474(2) . ?
N1' C9' 1.486(3) . ?
C1 C2 1.409(3) . ?
C1 C2' 1.413(3) . ?
C1 C5 1.502(3) . ?
C2 C3 1.402(3) . ?
C2 C9 1.522(3) . ?
C2' C3' 1.404(3) . ?
C2' C9' 1.512(3) . ?
C3 C4 1.394(3) . ?
C3 C11 1.496(3) . ?
C3' C4 1.392(3) . ?
C3' C11' 1.508(3) . ?
C4 H4 0.9500 . ?
C5 C6' 1.400(3) . ?
C5 C6 1.405(3) . ?
C6 C7 1.408(3) . ?
C6 C10 1.516(3) . ?
C6' C7' 1.405(3) . ?
C6' C10' 1.505(3) . ?
C7 C8 1.394(3) . ?
C7 C17 1.494(3) . ?
C7' C8 1.387(3) . ?
C7' C17' 1.494(3) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10' H10A 0.9900 . ?
C10' H10B 0.9900 . ?
C11 C12 1.387(3) . ?
C11 C16 1.392(3) . ?
C11' C12' 1.387(3) . ?
C11' C16' 1.389(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C12' C13' 1.389(3) . ?
C12' H12' 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C13' C14' 1.372(3) . ?
C13' H13' 0.9500 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C14' C15' 1.386(3) . ?
C14' H14' 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C15' C16' 1.384(3) . ?
C15' H15' 0.9500 . ?
C16 H16 0.9500 . ?
C16' H16' 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C22 1.400(3) . ?
C17' C22' 1.394(3) . ?
C17' C18' 1.396(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.9500 . ?
C18' C19' 1.381(3) . ?
C18' H18' 0.9500 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C19' C20' 1.382(4) . ?
C19' H19' 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C20' C21' 1.377(4) . ?
C20' H20' 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C21' C22' 1.383(3) . ?
C21' H21' 0.9500 . ?
C22 H22 0.9500 . ?
C22' H22' 0.9500 . ?
C23 C24 1.520(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23' C24' 1.501(3) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24 C25 1.519(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24' C25' 1.516(3) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25 C26 1.513(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25' C26" 1.445(6) . ?
C25' C26' 1.593(6) . ?
C25' H25E 0.9900 . ?
C25' H25F 0.9900 . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26' H26G 0.9800 . ?
C26' H26H 0.9800 . ?
C26' H26I 0.9800 . ?
C26" H26D 0.9800 . ?
C26" H26E 0.9800 . ?
C26" H26F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 N1 C10 108.66(15) . . ?
C23 N1 C9 113.59(14) . . ?
C10 N1 C9 110.84(15) . . ?
C10' N1' C23' 108.50(16) . . ?
C10' N1' C9' 110.87(15) . . ?
C23' N1' C9' 113.15(15) . . ?
C2 C1 C2' 121.49(16) . . ?
C2 C1 C5 119.32(16) . . ?
C2' C1 C5 119.19(17) . . ?
C3 C2 C1 119.16(17) . . ?
C3 C2 C9 122.44(17) . . ?
C1 C2 C9 118.38(16) . . ?
C3' C2' C1 118.66(18) . . ?
C3' C2' C9' 122.28(17) . . ?
C1 C2' C9' 119.04(16) . . ?
C4 C3 C2 118.81(18) . . ?
C4 C3 C11 117.99(16) . . ?
C2 C3 C11 123.14(17) . . ?
C4 C3' C2' 119.12(17) . . ?
C4 C3' C11' 118.14(16) . . ?
C2' C3' C11' 122.63(17) . . ?
C3' C4 C3 122.72(17) . . ?
C3' C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C6' C5 C6 121.43(17) . . ?
C6' C5 C1 118.70(17) . . ?
C6 C5 C1 119.86(17) . . ?
C5 C6 C7 119.19(18) . . ?
C5 C6 C10 117.52(16) . . ?
C7 C6 C10 123.22(17) . . ?
C5 C6' C7' 119.07(17) . . ?
C5 C6' C10' 118.54(17) . . ?
C7' C6' C10' 122.17(18) . . ?
C8 C7 C6 118.27(17) . . ?
C8 C7 C17 117.98(16) . . ?
C6 C7 C17 123.73(17) . . ?
C8 C7' C6' 118.80(18) . . ?
C8 C7' C17' 119.15(17) . . ?
C6' C7' C17' 122.03(17) . . ?
C7' C8 C7 122.90(18) . . ?
C7' C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N1 C9 C2 114.42(15) . . ?
N1 C9 H9A 108.7 . . ?
C2 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C2 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N1' C9' C2' 114.36(16) . . ?
N1' C9' H9'1 108.7 . . ?
C2' C9' H9'1 108.7 . . ?
N1' C9' H9'2 108.7 . . ?
C2' C9' H9'2 108.7 . . ?
H9'1 C9' H9'2 107.6 . . ?
N1 C10 C6 113.10(15) . . ?
N1 C10 H10C 109.0 . . ?
C6 C10 H10C 109.0 . . ?
N1 C10 H10D 109.0 . . ?
C6 C10 H10D 109.0 . . ?
H10C C10 H10D 107.8 . . ?
N1' C10' C6' 113.48(16) . . ?
N1' C10' H10A 108.9 . . ?
C6' C10' H10A 108.9 . . ?
N1' C10' H10B 108.9 . . ?
C6' C10' H10B 108.9 . . ?
H10A C10' H10B 107.7 . . ?
C12 C11 C16 117.99(19) . . ?
C12 C11 C3 119.98(17) . . ?
C16 C11 C3 122.02(17) . . ?
C12' C11' C16' 118.26(18) . . ?
C12' C11' C3' 119.69(18) . . ?
C16' C11' C3' 121.99(18) . . ?
C11 C12 C13 120.92(19) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C11' C12' C13' 120.7(2) . . ?
C11' C12' H12' 119.6 . . ?
C13' C12' H12' 119.6 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C14' C13' C12' 120.3(2) . . ?
C14' C13' H13' 119.8 . . ?
C12' C13' H13' 119.8 . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13' C14' C15' 119.75(19) . . ?
C13' C14' H14' 120.1 . . ?
C15' C14' H14' 120.1 . . ?
C14 C15 C16 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C16' C15' C14' 119.8(2) . . ?
C16' C15' H15' 120.1 . . ?
C14' C15' H15' 120.1 . . ?
C15 C16 C11 120.92(19) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C15' C16' C11' 121.1(2) . . ?
C15' C16' H16' 119.4 . . ?
C11' C16' H16' 119.4 . . ?
C18 C17 C22 118.09(18) . . ?
C18 C17 C7 121.91(17) . . ?
C22 C17 C7 119.88(18) . . ?
C22' C17' C18' 118.4(2) . . ?
C22' C17' C7' 120.71(19) . . ?
C18' C17' C7' 120.83(18) . . ?
C19 C18 C17 120.62(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C19' C18' C17' 120.5(2) . . ?
C19' C18' H18' 119.8 . . ?
C17' C18' H18' 119.8 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C18' C19' C20' 120.6(2) . . ?
C18' C19' H19' 119.7 . . ?
C20' C19' H19' 119.7 . . ?
C19 C20 C21 119.54(19) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C21' C20' C19' 119.5(2) . . ?
C21' C20' H20' 120.3 . . ?
C19' C20' H20' 120.3 . . ?
C20 C21 C22 120.11(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C20' C21' C22' 120.5(2) . . ?
C20' C21' H21' 119.7 . . ?
C22' C21' H21' 119.7 . . ?
C21 C22 C17 120.9(2) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C21' C22' C17' 120.6(2) . . ?
C21' C22' H22' 119.7 . . ?
C17' C22' H22' 119.7 . . ?
N1 C23 C24 114.15(16) . . ?
N1 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
N1 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
N1' C23' C24' 113.45(18) . . ?
N1' C23' H23C 108.9 . . ?
C24' C23' H23C 108.9 . . ?
N1' C23' H23D 108.9 . . ?
C24' C23' H23D 108.9 . . ?
H23C C23' H23D 107.7 . . ?
C25 C24 C23 112.14(18) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C23' C24' C25' 114.04(19) . . ?
C23' C24' H24C 108.7 . . ?
C25' C24' H24C 108.7 . . ?
C23' C24' H24D 108.7 . . ?
C25' C24' H24D 108.7 . . ?
H24C C24' H24D 107.6 . . ?
C26 C25 C24 113.4(2) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26" C25' C24' 122.2(3) . . ?
C24' C25' C26' 107.5(3) . . ?
C24' C25' H25E 110.2 . . ?
C26' C25' H25E 110.2 . . ?
C24' C25' H25F 110.2 . . ?
C26' C25' H25F 110.2 . . ?
H25E C25' H25F 108.5 . . ?
C26" C25' H25C 106.8 . . ?
C24' C25' H25C 106.8 . . ?
C26" C25' H25D 106.8 . . ?
C24' C25' H25D 106.8 . . ?
H25C C25' H25D 106.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25' C26' H26G 109.5 . . ?
C25' C26' H26H 109.5 . . ?
H26G C26' H26H 109.5 . . ?
C25' C26' H26I 109.5 . . ?
H26G C26' H26I 109.5 . . ?
H26H C26' H26I 109.5 . . ?
C25' C26" H26D 109.5 . . ?
C25' C26" H26E 109.5 . . ?
H26D C26" H26E 109.5 . . ?
C25' C26" H26F 109.5 . . ?
H26D C26" H26F 109.5 . . ?
H26E C26" H26F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2' C1 C2 C3 0.0(3) . . . . ?
C5 C1 C2 C3 -179.65(16) . . . . ?
C2' C1 C2 C9 -178.75(16) . . . . ?
C5 C1 C2 C9 1.6(2) . . . . ?
C2 C1 C2' C3' 1.6(3) . . . . ?
C5 C1 C2' C3' -178.81(17) . . . . ?
C2 C1 C2' C9' -176.78(17) . . . . ?
C5 C1 C2' C9' 2.8(3) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C9 C2 C3 C4 177.84(16) . . . . ?
C1 C2 C3 C11 -177.97(17) . . . . ?
C9 C2 C3 C11 0.7(3) . . . . ?
C1 C2' C3' C4 -2.2(3) . . . . ?
C9' C2' C3' C4 176.08(17) . . . . ?
C1 C2' C3' C11' 173.98(17) . . . . ?
C9' C2' C3' C11' -7.7(3) . . . . ?
C2' C3' C4 C3 1.4(3) . . . . ?
C11' C3' C4 C3 -174.96(17) . . . . ?
C2 C3 C4 C3' 0.1(3) . . . . ?
C11 C3 C4 C3' 177.43(17) . . . . ?
C2 C1 C5 C6' 132.54(19) . . . . ?
C2' C1 C5 C6' -47.1(2) . . . . ?
C2 C1 C5 C6 -45.8(2) . . . . ?
C2' C1 C5 C6 134.55(19) . . . . ?
C6' C5 C6 C7 -2.8(3) . . . . ?
C1 C5 C6 C7 175.46(17) . . . . ?
C6' C5 C6 C10 174.49(17) . . . . ?
C1 C5 C6 C10 -7.2(3) . . . . ?
C6 C5 C6' C7' -2.7(3) . . . . ?
C1 C5 C6' C7' 179.01(16) . . . . ?
C6 C5 C6' C10' 171.97(17) . . . . ?
C1 C5 C6' C10' -6.4(3) . . . . ?
C5 C6 C7 C8 5.2(3) . . . . ?
C10 C6 C7 C8 -171.99(18) . . . . ?
C5 C6 C7 C17 -173.40(18) . . . . ?
C10 C6 C7 C17 9.4(3) . . . . ?
C5 C6' C7' C8 5.7(3) . . . . ?
C10' C6' C7' C8 -168.76(18) . . . . ?
C5 C6' C7' C17' -176.16(18) . . . . ?
C10' C6' C7' C17' 9.4(3) . . . . ?
C6' C7' C8 C7 -3.3(3) . . . . ?
C17' C7' C8 C7 178.46(18) . . . . ?
C6 C7 C8 C7' -2.2(3) . . . . ?
C17 C7 C8 C7' 176.50(18) . . . . ?
C23 N1 C9 C2 76.1(2) . . . . ?
C10 N1 C9 C2 -46.6(2) . . . . ?
C3 C2 C9 N1 -104.9(2) . . . . ?
C1 C2 C9 N1 73.8(2) . . . . ?
C10' N1' C9' C2' -45.4(2) . . . . ?
C23' N1' C9' C2' 76.8(2) . . . . ?
C3' C2' C9' N1' -106.0(2) . . . . ?
C1 C2' C9' N1' 72.3(2) . . . . ?
C23 N1 C10 C6 -169.01(15) . . . . ?
C9 N1 C10 C6 -43.5(2) . . . . ?
C5 C6 C10 N1 79.6(2) . . . . ?
C7 C6 C10 N1 -103.2(2) . . . . ?
C23' N1' C10' C6' -168.78(17) . . . . ?
C9' N1' C10' C6' -43.9(2) . . . . ?
C5 C6' C10' N1' 79.6(2) . . . . ?
C7' C6' C10' N1' -105.9(2) . . . . ?
C4 C3 C11 C12 -65.2(2) . . . . ?
C2 C3 C11 C12 111.9(2) . . . . ?
C4 C3 C11 C16 113.6(2) . . . . ?
C2 C3 C11 C16 -69.3(3) . . . . ?
C4 C3' C11' C12' 93.3(2) . . . . ?
C2' C3' C11' C12' -82.9(2) . . . . ?
C4 C3' C11' C16' -83.9(2) . . . . ?
C2' C3' C11' C16' 99.9(2) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C3 C11 C12 C13 179.35(19) . . . . ?
C16' C11' C12' C13' -0.1(3) . . . . ?
C3' C11' C12' C13' -177.43(18) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C11' C12' C13' C14' -0.4(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C12' C13' C14' C15' 0.1(3) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C13' C14' C15' C16' 0.7(3) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C12 C11 C16 C15 -0.1(3) . . . . ?
C3 C11 C16 C15 -178.94(18) . . . . ?
C14' C15' C16' C11' -1.2(3) . . . . ?
C12' C11' C16' C15' 0.9(3) . . . . ?
C3' C11' C16' C15' 178.13(19) . . . . ?
C8 C7 C17 C18 -140.13(19) . . . . ?
C6 C7 C17 C18 38.5(3) . . . . ?
C8 C7 C17 C22 35.8(3) . . . . ?
C6 C7 C17 C22 -145.63(19) . . . . ?
C8 C7' C17' C22' 47.8(3) . . . . ?
C6' C7' C17' C22' -130.4(2) . . . . ?
C8 C7' C17' C18' -129.6(2) . . . . ?
C6' C7' C17' C18' 52.3(3) . . . . ?
C22 C17 C18 C19 0.8(3) . . . . ?
C7 C17 C18 C19 176.78(18) . . . . ?
C22' C17' C18' C19' -1.7(3) . . . . ?
C7' C17' C18' C19' 175.8(2) . . . . ?
C17 C18 C19 C20 -1.9(3) . . . . ?
C17' C18' C19' C20' 0.8(4) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C18' C19' C20' C21' 0.6(4) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C19' C20' C21' C22' -1.1(4) . . . . ?
C20 C21 C22 C17 -1.3(3) . . . . ?
C18 C17 C22 C21 0.8(3) . . . . ?
C7 C17 C22 C21 -175.29(17) . . . . ?
C20' C21' C22' C17' 0.2(3) . . . . ?
C18' C17' C22' C21' 1.2(3) . . . . ?
C7' C17' C22' C21' -176.27(19) . . . . ?
C10 N1 C23 C24 -169.44(16) . . . . ?
C9 N1 C23 C24 66.7(2) . . . . ?
C10' N1' C23' C24' -158.83(18) . . . . ?
C9' N1' C23' C24' 77.7(2) . . . . ?
N1 C23 C24 C25 170.87(17) . . . . ?
N1' C23' C24' C25' 62.9(3) . . . . ?
C23 C24 C25 C26 175.83(19) . . . . ?
C23' C24' C25' C26" 50.0(4) . . . . ?
C23' C24' C25' C26' 70.4(3) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.046


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
