#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:34:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180268 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/54/7115468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7115468
loop_
_publ_author_name
'Marc A. Little'
'Samantha Y. Chong'
'Marc Schmidtmann'
'Tom Hasell'
'Andrew I. Cooper'
_publ_section_title
;
 Guest control of structure in porous organic cages
;
_journal_name_full               Chem.Commun.
_journal_page_first              9465
_journal_paper_doi               10.1039/C4cc04158E
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C72 H84 N12, 8(N2), 4(0.75(N2))'
_chemical_formula_sum            'C72 H84 N27'
_chemical_formula_weight         1327.66
_chemical_name_common            cage3R
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   25.2558(11)
_cell_length_b                   25.2558(11)
_cell_length_c                   11.0068(5)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.217
_cell_measurement_theta_min      2.455
_cell_volume                     6080.1(5)
_computing_cell_refinement       'Bruker AXS SAINT V7.68A'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2011)'
_computing_data_reduction        'Bruker AXS SAINT V7.68A'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41937
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2115.0
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         9832
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1191P)²+2.5244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                8425
_reflns_number_total             9832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04158e2.cif
_cod_data_source_block           Cage3_R_11(N2)_100K_post_desolvation
_cod_database_code               7115468
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.49348(16) 0.69900(17) 1.3689(3) 0.0371(9) Uani 1 1 d .
N2 N 0.54893(17) 0.70021(17) 1.1360(3) 0.0380(9) Uani 1 1 d .
N3 N 0.43881(17) 0.55954(18) 0.6402(4) 0.0411(9) Uani 1 1 d .
N4 N 0.31317(17) 0.46926(17) 0.6697(4) 0.0400(9) Uani 1 1 d .
N5 N 0.63911(16) 0.46461(16) 0.8510(3) 0.0338(8) Uani 1 1 d .
N6 N 0.64932(16) 0.52898(17) 0.6236(4) 0.0370(9) Uani 1 1 d .
N7 N 0.50793(18) 0.38472(17) 0.1528(3) 0.0388(9) Uani 1 1 d .
N8 N 0.79913(17) 0.54455(17) 0.1358(4) 0.0403(9) Uani 1 1 d .
N9 N 0.24357(17) 0.12059(17) 0.4327(4) 0.0410(9) Uani 1 1 d .
N10 N 0.16972(16) 0.08769(16) 0.6523(3) 0.0364(9) Uani 1 1 d .
N11 N 0.16249(16) -0.03151(16) -0.0568(4) 0.0363(9) Uani 1 1 d .
N12 N 0.15495(17) 0.21607(17) -0.0340(3) 0.0374(9) Uani 1 1 d .
N13 N 0.2453(4) 0.3432(4) 0.1744(9) 0.123(3) Uiso 1 1 d .
N14 N 0.2258(4) 0.3168(4) 0.2433(9) 0.120(3) Uiso 1 1 d .
N15 N 0.5044(4) 0.3195(4) 0.5557(9) 0.138(3) Uiso 1 1 d D
N16 N 0.5007(5) 0.3287(5) 0.6413(10) 0.157(4) Uiso 1 1 d D
N17 N 0.3333 0.6667 0.6596(13) 0.102(4) Uiso 1 3 d S
N18 N 0.3333 0.6667 0.7540(15) 0.120(4) Uiso 1 3 d S
N19 N 0.6463(12) 0.3375(16) 0.5299(16) 0.156(8) Uiso 0.50 1 d P
N20 N 0.6667 0.3333 0.1505(14) 0.109(4) Uiso 1 3 d S
N21 N 0.6667 0.3333 0.2455(17) 0.138(5) Uiso 1 3 d S
N22 N 0.5147(4) 0.5272(3) 0.1845(7) 0.101(2) Uiso 1 1 d .
N23 N 0.5470(3) 0.5410(3) 0.2424(7) 0.0964(19) Uiso 1 1 d .
N24 N 0.3734(5) 0.5041(5) 0.0685(10) 0.164(4) Uiso 1 1 d D
N25 N 0.3673(5) 0.5115(5) 0.1542(10) 0.145(3) Uiso 1 1 d D
N26 N 0.3379(10) 0.6465(8) 0.0512(13) 0.117(5) Uiso 0.50 1 d P
N27 N 0.7533(4) 0.6590(3) 0.1668(8) 0.107(2) Uiso 1 1 d .
N28 N 0.7314(4) 0.6473(3) 0.2425(8) 0.105(2) Uiso 1 1 d .
N29 N 0.0000 0.0000 -0.0482(13) 0.104(4) Uiso 1 3 d SD
N30 N 0.0000 0.0000 0.0418(14) 0.193(9) Uiso 1 3 d SD
N31 N 0.8095(6) 0.9157(6) 0.4258(11) 0.090(4) Uiso 0.50 1 d PD
N32 N 0.8279(5) 0.9082(6) 0.3530(10) 0.083(3) Uiso 0.50 1 d PD
N33 N 0.0270(7) 0.0186(11) 0.3247(15) 0.139(7) Uiso 0.50 1 d P
C1 C 0.3280(2) 0.6093(2) 1.3632(4) 0.0367(10) Uani 1 1 d .
H1 H 0.3242 0.5699 1.3635 0.044 Uiso 1 1 calc R
C2 C 0.3856(2) 0.66071(19) 1.3630(4) 0.0345(10) Uani 1 1 d .
C3 C 0.4396(2) 0.6536(2) 1.3601(4) 0.0360(10) Uani 1 1 d .
H3 H 0.4342 0.6138 1.3514 0.043 Uiso 1 1 calc R
C4 C 0.5456(2) 0.6882(2) 1.3570(4) 0.0389(11) Uani 1 1 d .
H4 H 0.5300 0.6438 1.3412 0.047 Uiso 1 1 calc R
C5 C 0.5826(2) 0.7070(3) 1.4731(5) 0.0488(13) Uani 1 1 d .
H5A H 0.5580 0.6792 1.5396 0.059 Uiso 1 1 calc R
H5B H 0.5926 0.7489 1.4953 0.059 Uiso 1 1 calc R
C6 C 0.6422(2) 0.7050(3) 1.4590(5) 0.0520(13) Uani 1 1 d .
H6A H 0.6661 0.7192 1.5352 0.062 Uiso 1 1 calc R
H6B H 0.6323 0.6624 1.4441 0.062 Uiso 1 1 calc R
C7 C 0.6801(2) 0.7453(3) 1.3545(5) 0.0514(13) Uani 1 1 d .
H7A H 0.6923 0.7884 1.3712 0.062 Uiso 1 1 calc R
H7B H 0.7178 0.7426 1.3452 0.062 Uiso 1 1 calc R
C8 C 0.6430(2) 0.7243(2) 1.2394(5) 0.0468(12) Uani 1 1 d .
H8A H 0.6334 0.6820 1.2210 0.056 Uiso 1 1 calc R
H8B H 0.6678 0.7508 1.1715 0.056 Uiso 1 1 calc R
C9 C 0.5837(2) 0.7260(2) 1.2479(4) 0.0413(11) Uani 1 1 d .
H9 H 0.5932 0.7693 1.2571 0.050 Uiso 1 1 calc R
C10 C 0.5411(2) 0.7357(2) 1.0645(4) 0.0403(11) Uani 1 1 d .
H10 H 0.5540 0.7763 1.0902 0.048 Uiso 1 1 calc R
C11 C 0.5137(2) 0.7162(2) 0.9467(4) 0.0360(10) Uani 1 1 d .
C12 C 0.4884(2) 0.6551(2) 0.9075(4) 0.0392(11) Uani 1 1 d .
H12 H 0.4853 0.6251 0.9637 0.047 Uiso 1 1 calc R
C13 C 0.46815(19) 0.6376(2) 0.7910(4) 0.0347(10) Uani 1 1 d .
C14 C 0.47117(19) 0.6812(2) 0.7081(4) 0.0358(10) Uani 1 1 d .
H14 H 0.4568 0.6693 0.6273 0.043 Uiso 1 1 calc R
C15 C 0.4951(2) 0.7417(2) 0.7436(4) 0.0372(11) Uani 1 1 d .
C16 C 0.5154(2) 0.7584(2) 0.8621(4) 0.0370(10) Uani 1 1 d .
H16 H 0.5308 0.7997 0.8866 0.044 Uiso 1 1 calc R
C17 C 0.4464(2) 0.5742(2) 0.7510(4) 0.0378(11) Uani 1 1 d .
H17 H 0.4379 0.5436 0.8103 0.045 Uiso 1 1 calc R
C18 C 0.4159(2) 0.4941(2) 0.6110(5) 0.0401(11) Uani 1 1 d .
H18 H 0.4179 0.4724 0.6853 0.048 Uiso 1 1 calc R
C19 C 0.4545(2) 0.4892(2) 0.5121(5) 0.0502(13) Uani 1 1 d .
H19A H 0.4971 0.5070 0.5413 0.060 Uiso 1 1 calc R
H19B H 0.4547 0.5131 0.4407 0.060 Uiso 1 1 calc R
C20 C 0.4306(2) 0.4230(3) 0.4742(6) 0.0558(14) Uani 1 1 d .
H20A H 0.4342 0.3999 0.5432 0.067 Uiso 1 1 calc R
H20B H 0.4556 0.4217 0.4063 0.067 Uiso 1 1 calc R
C21 C 0.3637(3) 0.3931(3) 0.4345(6) 0.0601(15) Uani 1 1 d .
H21A H 0.3479 0.3493 0.4168 0.072 Uiso 1 1 calc R
H21B H 0.3607 0.4130 0.3592 0.072 Uiso 1 1 calc R
C22 C 0.3245(2) 0.3994(2) 0.5352(5) 0.0541(14) Uani 1 1 d .
H22A H 0.2819 0.3819 0.5064 0.065 Uiso 1 1 calc R
H22B H 0.3243 0.3761 0.6078 0.065 Uiso 1 1 calc R
C23 C 0.3495(2) 0.4659(2) 0.5697(5) 0.0434(12) Uani 1 1 d .
H23 H 0.3471 0.4890 0.4981 0.052 Uiso 1 1 calc R
C24 C 0.2860(2) 0.4994(2) 0.6518(4) 0.0408(11) Uani 1 1 d .
H24 H 0.2914 0.5193 0.5759 0.049 Uiso 1 1 calc R
C25 C 0.61571(19) 0.34089(19) 0.8499(4) 0.0308(9) Uani 1 1 d .
H25 H 0.5810 0.3461 0.8493 0.037 Uiso 1 1 calc R
C26 C 0.67435(19) 0.39226(19) 0.8504(4) 0.0309(9) Uani 1 1 d .
C27 C 0.6830(2) 0.4545(2) 0.8469(4) 0.0348(10) Uani 1 1 d .
H27 H 0.7233 0.4883 0.8413 0.042 Uiso 1 1 calc R
C28 C 0.6521(2) 0.52813(19) 0.8451(4) 0.0354(10) Uani 1 1 d .
H28 H 0.6972 0.5563 0.8372 0.043 Uiso 1 1 calc R
C29 C 0.6292(2) 0.5432(2) 0.9615(4) 0.0420(11) Uani 1 1 d .
H29A H 0.5859 0.5118 0.9753 0.050 Uiso 1 1 calc R
H29B H 0.6534 0.5423 1.0315 0.050 Uiso 1 1 calc R
C30 C 0.6346(2) 0.6060(2) 0.9538(5) 0.0466(12) Uani 1 1 d .
H30A H 0.6193 0.6144 1.0298 0.056 Uiso 1 1 calc R
H30B H 0.6781 0.6378 0.9442 0.056 Uiso 1 1 calc R
C31 C 0.5981(2) 0.6084(2) 0.8468(5) 0.0455(12) Uani 1 1 d .
H31A H 0.5544 0.5777 0.8580 0.055 Uiso 1 1 calc R
H31B H 0.6020 0.6493 0.8424 0.055 Uiso 1 1 calc R
C32 C 0.6211(2) 0.5955(2) 0.7300(5) 0.0403(11) Uani 1 1 d .
H32A H 0.6636 0.6287 0.7152 0.048 Uiso 1 1 calc R
H32B H 0.5956 0.5952 0.6616 0.048 Uiso 1 1 calc R
C33 C 0.6198(2) 0.5344(2) 0.7335(4) 0.0348(10) Uani 1 1 d .
H33 H 0.5762 0.5006 0.7343 0.042 Uiso 1 1 calc R
C34 C 0.6157(2) 0.4903(2) 0.5445(4) 0.0364(11) Uani 1 1 d .
H34 H 0.5737 0.4645 0.5635 0.044 Uiso 1 1 calc R
C35 C 0.6371(2) 0.48272(19) 0.4264(4) 0.0367(10) Uani 1 1 d .
C36 C 0.5940(2) 0.4451(2) 0.3410(4) 0.0388(11) Uani 1 1 d .
H36 H 0.5520 0.4232 0.3633 0.047 Uiso 1 1 calc R
C37 C 0.61051(19) 0.4388(2) 0.2247(4) 0.0349(10) Uani 1 1 d .
C38 C 0.6717(2) 0.4680(2) 0.1940(4) 0.0383(11) Uani 1 1 d .
H38 H 0.6835 0.4625 0.1152 0.046 Uiso 1 1 calc R
C39 C 0.7164(2) 0.5057(2) 0.2776(4) 0.0382(11) Uani 1 1 d .
C40 C 0.6987(2) 0.5125(2) 0.3934(4) 0.0381(11) Uani 1 1 d .
H40 H 0.7289 0.5377 0.4509 0.046 Uiso 1 1 calc R
C41 C 0.7814(2) 0.5403(2) 0.2428(5) 0.0369(11) Uani 1 1 d .
H41 H 0.8112 0.5603 0.3047 0.044 Uiso 1 1 calc R
C42 C 0.1908(2) 0.3008(2) -0.1781(5) 0.0426(11) Uani 1 1 d .
H42A H 0.2093 0.3291 -0.1086 0.051 Uiso 1 1 calc R
H42B H 0.2220 0.2921 -0.2117 0.051 Uiso 1 1 calc R
C43 C 0.5633(2) 0.4026(2) 0.1325(4) 0.0389(11) Uani 1 1 d .
H43 H 0.5750 0.3928 0.0575 0.047 Uiso 1 1 calc R
C44 C 0.4627(2) 0.3486(2) 0.0597(5) 0.0408(11) Uani 1 1 d .
H44 H 0.4841 0.3446 -0.0131 0.049 Uiso 1 1 calc R
C45 C 0.4203(2) 0.2857(2) 0.1114(5) 0.0415(11) Uani 1 1 d .
H45 H 0.4019 0.2898 0.1889 0.050 Uiso 1 1 calc R
C46 C 0.3689(2) 0.2476(2) 0.0198(5) 0.0506(13) Uani 1 1 d .
H46A H 0.3869 0.2404 -0.0538 0.061 Uiso 1 1 calc R
H46B H 0.3403 0.2074 0.0562 0.061 Uiso 1 1 calc R
C47 C 0.3342(2) 0.2795(3) -0.0156(6) 0.0606(15) Uani 1 1 d .
H47A H 0.3027 0.2545 -0.0767 0.073 Uiso 1 1 calc R
H47B H 0.3131 0.2835 0.0566 0.073 Uiso 1 1 calc R
C48 C 0.3763(3) 0.3420(3) -0.0675(6) 0.0630(16) Uani 1 1 d .
H48A H 0.3527 0.3627 -0.0862 0.076 Uiso 1 1 calc R
H48B H 0.3945 0.3380 -0.1441 0.076 Uiso 1 1 calc R
C49 C 0.4269(2) 0.3803(2) 0.0226(5) 0.0492(13) Uani 1 1 d .
H49A H 0.4087 0.3877 0.0958 0.059 Uiso 1 1 calc R
H49B H 0.4552 0.4205 -0.0144 0.059 Uiso 1 1 calc R
C50 C 0.0443(2) 0.0615(2) 0.6517(4) 0.0349(10) Uani 1 1 d .
H50 H 0.0749 0.1034 0.6509 0.042 Uiso 1 1 calc R
C51 C 0.0616(2) 0.01625(19) 0.6522(4) 0.0343(10) Uani 1 1 d .
C52 C 0.1269(2) 0.0335(2) 0.6482(4) 0.0354(10) Uani 1 1 d .
H52 H 0.1367 0.0019 0.6423 0.043 Uiso 1 1 calc R
C53 C 0.2324(2) 0.0988(2) 0.6483(4) 0.0367(10) Uani 1 1 d .
H53 H 0.2310 0.0597 0.6257 0.044 Uiso 1 1 calc R
C54 C 0.2609(2) 0.1179(2) 0.7729(4) 0.0415(11) Uani 1 1 d .
H54A H 0.2379 0.0841 0.8312 0.050 Uiso 1 1 calc R
H54B H 0.2584 0.1538 0.8006 0.050 Uiso 1 1 calc R
C55 C 0.3278(2) 0.1339(2) 0.7712(5) 0.0423(11) Uani 1 1 d .
H55A H 0.3302 0.0970 0.7501 0.051 Uiso 1 1 calc R
H55B H 0.3457 0.1475 0.8531 0.051 Uiso 1 1 calc R
C56 C 0.3647(2) 0.1845(2) 0.6790(5) 0.0456(12) Uani 1 1 d .
H56A H 0.3652 0.2224 0.7031 0.055 Uiso 1 1 calc R
H56B H 0.4075 0.1930 0.6771 0.055 Uiso 1 1 calc R
C57 C 0.3361(2) 0.1644(2) 0.5535(5) 0.0449(12) Uani 1 1 d .
H57A H 0.3590 0.1982 0.4952 0.054 Uiso 1 1 calc R
H57B H 0.3398 0.1290 0.5267 0.054 Uiso 1 1 calc R
C58 C 0.2687(2) 0.1468(2) 0.5504(4) 0.0368(10) Uani 1 1 d .
H58 H 0.2650 0.1839 0.5640 0.044 Uiso 1 1 calc R
C59 C 0.2258(2) 0.1480(2) 0.3619(4) 0.0386(11) Uani 1 1 d .
H59 H 0.2279 0.1849 0.3874 0.046 Uiso 1 1 calc R
C60 C 0.2019(2) 0.1232(2) 0.2403(4) 0.0372(11) Uani 1 1 d .
C61 C 0.1957(2) 0.0669(2) 0.2048(4) 0.0362(10) Uani 1 1 d .
H61 H 0.2063 0.0449 0.2601 0.043 Uiso 1 1 calc R
C62 C 0.1745(2) 0.04338(19) 0.0918(4) 0.0342(10) Uani 1 1 d .
C63 C 0.1580(2) 0.0756(2) 0.0092(4) 0.0345(10) Uani 1 1 d .
H63 H 0.1431 0.0593 -0.0692 0.041 Uiso 1 1 calc R
C64 C 0.1638(2) 0.1313(2) 0.0431(4) 0.0359(10) Uani 1 1 d .
C65 C 0.1858(2) 0.1551(2) 0.1571(4) 0.0382(11) Uani 1 1 d .
H65 H 0.1901 0.1933 0.1795 0.046 Uiso 1 1 calc R
C66 C 0.1734(2) -0.0132(2) 0.0520(4) 0.0349(10) Uani 1 1 d .
H66 H 0.1810 -0.0364 0.1100 0.042 Uiso 1 1 calc R
C67 C 0.1473(2) 0.1629(2) -0.0482(4) 0.0344(10) Uani 1 1 d .
H67 H 0.1299 0.1423 -0.1224 0.041 Uiso 1 1 calc R
C68 C 0.13634(19) 0.24133(19) -0.1332(4) 0.0347(10) Uani 1 1 d .
H68 H 0.1203 0.2112 -0.2016 0.042 Uiso 1 1 calc R
C69 C 0.0852(2) 0.25256(19) -0.0877(4) 0.0344(10) Uani 1 1 d .
H69 H 0.0996 0.2793 -0.0140 0.041 Uiso 1 1 calc R
C70 C 0.0669(2) 0.2829(2) -0.1860(5) 0.0409(11) Uani 1 1 d .
H70A H 0.0492 0.2548 -0.2560 0.049 Uiso 1 1 calc R
H70B H 0.0353 0.2914 -0.1538 0.049 Uiso 1 1 calc R
C71 C 0.1221(2) 0.3423(2) -0.2278(5) 0.0434(12) Uani 1 1 d .
H71A H 0.1096 0.3609 -0.2927 0.052 Uiso 1 1 calc R
H71B H 0.1381 0.3714 -0.1589 0.052 Uiso 1 1 calc R
C72 C 0.1723(2) 0.3314(2) -0.2752(5) 0.0460(12) Uani 1 1 d .
H72A H 0.1576 0.3050 -0.3482 0.055 Uiso 1 1 calc R
H72B H 0.2083 0.3708 -0.2988 0.055 Uiso 1 1 calc R
N34 N 0.8166(12) 0.8806(8) 0.4239(17) 0.186(9) Uiso 0.50 1 d PD
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'
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
C3 N1 C4 118.5(4) . .
C10 N2 C9 118.3(4) . .
C17 N3 C18 116.9(4) . .
C24 N4 C23 117.4(4) . .
C27 N5 C28 118.8(4) . .
C34 N6 C33 117.6(4) . .
C43 N7 C44 118.7(4) . .
C41 N8 C45 118.3(4) . 3_665
C59 N9 C58 119.8(4) . .
C52 N10 C53 118.0(4) . .
C66 N11 C69 117.2(4) . 3
C67 N12 C68 117.4(4) . .
N19 N19 N19 59.999(14) 2_655 3_665
N26 N26 N26 60.005(10) 2_665 3_565
N34 N31 N32 59.9(4) . .
N34 N32 N31 60.0(4) . .
N33 N33 N33 60.004(5) 2 3
C2 C1 C2 120.9(4) . 3_565
C2 C1 H1 119.5 . .
C2 C1 H1 119.5 3_565 .
C1 C2 C1 119.1(4) . 2_665
C1 C2 C3 119.5(4) . .
C1 C2 C3 121.5(4) 2_665 .
N1 C3 C2 122.1(4) . .
N1 C3 H3 118.9 . .
C2 C3 H3 118.9 . .
N1 C4 C5 109.6(4) . .
N1 C4 C9 107.0(4) . .
C5 C4 C9 111.6(4) . .
N1 C4 H4 109.5 . .
C5 C4 H4 109.5 . .
C9 C4 H4 109.5 . .
C4 C5 C6 111.5(4) . .
C4 C5 H5A 109.3 . .
C6 C5 H5A 109.3 . .
C4 C5 H5B 109.3 . .
C6 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
C7 C6 C5 110.8(4) . .
C7 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
C8 C7 C6 109.2(4) . .
C8 C7 H7A 109.8 . .
C6 C7 H7A 109.8 . .
C8 C7 H7B 109.8 . .
C6 C7 H7B 109.8 . .
H7A C7 H7B 108.3 . .
C7 C8 C9 112.8(4) . .
C7 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
C7 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
N2 C9 C8 108.4(4) . .
N2 C9 C4 109.4(4) . .
C8 C9 C4 110.4(4) . .
N2 C9 H9 109.5 . .
C8 C9 H9 109.5 . .
C4 C9 H9 109.5 . .
N2 C10 C11 122.2(4) . .
N2 C10 H10 118.9 . .
C11 C10 H10 118.9 . .
C16 C11 C12 117.1(4) . .
C16 C11 C10 120.9(4) . .
C12 C11 C10 121.8(4) . .
C13 C12 C11 122.1(4) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 119.4(4) . .
C12 C13 C17 120.4(4) . .
C14 C13 C17 120.1(4) . .
C15 C14 C13 120.2(4) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 119.4(4) . .
C16 C15 C24 122.1(4) . 2_665
C14 C15 C24 118.4(4) . 2_665
C15 C16 C11 121.8(4) . .
C15 C16 H16 119.1 . .
C11 C16 H16 119.1 . .
N3 C17 C13 121.8(4) . .
N3 C17 H17 119.1 . .
C13 C17 H17 119.1 . .
N3 C18 C19 109.7(4) . .
N3 C18 C23 107.9(4) . .
C19 C18 C23 110.6(4) . .
N3 C18 H18 109.5 . .
C19 C18 H18 109.5 . .
C23 C18 H18 109.5 . .
C18 C19 C20 111.7(4) . .
C18 C19 H19A 109.3 . .
C20 C19 H19A 109.3 . .
C18 C19 H19B 109.3 . .
C20 C19 H19B 109.3 . .
H19A C19 H19B 107.9 . .
C19 C20 C21 110.6(4) . .
C19 C20 H20A 109.5 . .
C21 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 108.1 . .
C20 C21 C22 110.5(5) . .
C20 C21 H21A 109.6 . .
C22 C21 H21A 109.6 . .
C20 C21 H21B 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 C21 111.1(4) . .
C23 C22 H22A 109.4 . .
C21 C22 H22A 109.4 . .
C23 C22 H22B 109.4 . .
C21 C22 H22B 109.4 . .
H22A C22 H22B 108.0 . .
N4 C23 C22 109.1(4) . .
N4 C23 C18 108.9(4) . .
C22 C23 C18 109.9(4) . .
N4 C23 H23 109.7 . .
C22 C23 H23 109.7 . .
C18 C23 H23 109.7 . .
N4 C24 C15 122.9(4) . 3_565
N4 C24 H24 118.5 . .
C15 C24 H24 118.5 3_565 .
C26 C25 C26 120.6(4) 2_655 .
C26 C25 H25 119.7 2_655 .
C26 C25 H25 119.7 . .
C25 C26 C25 119.4(4) 3_665 .
C25 C26 C27 119.8(4) 3_665 .
C25 C26 C27 120.8(4) . .
N5 C27 C26 122.7(4) . .
N5 C27 H27 118.6 . .
C26 C27 H27 118.6 . .
N5 C28 C33 108.0(3) . .
N5 C28 C29 109.2(4) . .
C33 C28 C29 111.0(4) . .
N5 C28 H28 109.5 . .
C33 C28 H28 109.5 . .
C29 C28 H28 109.5 . .
C30 C29 C28 111.3(4) . .
C30 C29 H29A 109.4 . .
C28 C29 H29A 109.4 . .
C30 C29 H29B 109.4 . .
C28 C29 H29B 109.4 . .
H29A C29 H29B 108.0 . .
C31 C30 C29 110.2(4) . .
C31 C30 H30A 109.6 . .
C29 C30 H30A 109.6 . .
C31 C30 H30B 109.6 . .
C29 C30 H30B 109.6 . .
H30A C30 H30B 108.1 . .
C32 C31 C30 110.1(4) . .
C32 C31 H31A 109.6 . .
C30 C31 H31A 109.6 . .
C32 C31 H31B 109.6 . .
C30 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
C31 C32 C33 112.3(4) . .
C31 C32 H32A 109.1 . .
C33 C32 H32A 109.1 . .
C31 C32 H32B 109.1 . .
C33 C32 H32B 109.1 . .
H32A C32 H32B 107.9 . .
N6 C33 C32 108.6(4) . .
N6 C33 C28 109.3(3) . .
C32 C33 C28 112.5(4) . .
N6 C33 H33 108.8 . .
C32 C33 H33 108.8 . .
C28 C33 H33 108.8 . .
N6 C34 C35 124.4(4) . .
N6 C34 H34 117.8 . .
C35 C34 H34 117.8 . .
C36 C35 C40 118.2(4) . .
C36 C35 C34 118.6(4) . .
C40 C35 C34 123.2(4) . .
C37 C36 C35 121.8(4) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C38 C37 C36 119.2(4) . .
C38 C37 C43 120.2(4) . .
C36 C37 C43 120.6(4) . .
C37 C38 C39 120.7(4) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C40 C39 C38 119.1(4) . .
C40 C39 C41 119.9(4) . .
C38 C39 C41 121.0(4) . .
C39 C40 C35 120.9(4) . .
C39 C40 H40 119.6 . .
C35 C40 H40 119.6 . .
N8 C41 C39 122.8(4) . .
N8 C41 H41 118.6 . .
C39 C41 H41 118.6 . .
C72 C42 C68 111.9(4) . .
C72 C42 H42A 109.2 . .
C68 C42 H42A 109.2 . .
C72 C42 H42B 109.2 . .
C68 C42 H42B 109.2 . .
H42A C42 H42B 107.9 . .
N7 C43 C37 120.5(4) . .
N7 C43 H43 119.7 . .
C37 C43 H43 119.7 . .
N7 C44 C45 108.2(4) . .
N7 C44 C49 110.0(4) . .
C45 C44 C49 110.8(4) . .
N7 C44 H44 109.3 . .
C45 C44 H44 109.3 . .
C49 C44 H44 109.3 . .
N8 C45 C44 109.2(4) 2_655 .
N8 C45 C46 109.2(4) 2_655 .
C44 C45 C46 110.0(4) . .
N8 C45 H45 109.5 2_655 .
C44 C45 H45 109.5 . .
C46 C45 H45 109.5 . .
C47 C46 C45 111.6(4) . .
C47 C46 H46A 109.3 . .
C45 C46 H46A 109.3 . .
C47 C46 H46B 109.3 . .
C45 C46 H46B 109.3 . .
H46A C46 H46B 108.0 . .
C48 C47 C46 111.3(5) . .
C48 C47 H47A 109.4 . .
C46 C47 H47A 109.4 . .
C48 C47 H47B 109.4 . .
C46 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
C47 C48 C49 110.3(5) . .
C47 C48 H48A 109.6 . .
C49 C48 H48A 109.6 . .
C47 C48 H48B 109.6 . .
C49 C48 H48B 109.6 . .
H48A C48 H48B 108.1 . .
C48 C49 C44 111.6(4) . .
C48 C49 H49A 109.3 . .
C44 C49 H49A 109.3 . .
C48 C49 H49B 109.3 . .
C44 C49 H49B 109.3 . .
H49A C49 H49B 108.0 . .
C51 C50 C51 120.7(5) 2 .
C51 C50 H50 119.7 2 .
C51 C50 H50 119.7 . .
C50 C51 C50 119.3(5) 3 .
C50 C51 C52 119.9(4) 3 .
C50 C51 C52 120.7(4) . .
N10 C52 C51 123.3(4) . .
N10 C52 H52 118.4 . .
C51 C52 H52 118.4 . .
N10 C53 C54 109.3(4) . .
N10 C53 C58 109.5(4) . .
C54 C53 C58 112.6(4) . .
N10 C53 H53 108.4 . .
C54 C53 H53 108.4 . .
C58 C53 H53 108.4 . .
C53 C54 C55 111.2(4) . .
C53 C54 H54A 109.4 . .
C55 C54 H54A 109.4 . .
C53 C54 H54B 109.4 . .
C55 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
C54 C55 C56 111.1(4) . .
C54 C55 H55A 109.4 . .
C56 C55 H55A 109.4 . .
C54 C55 H55B 109.4 . .
C56 C55 H55B 109.4 . .
H55A C55 H55B 108.0 . .
C57 C56 C55 109.5(4) . .
C57 C56 H56A 109.8 . .
C55 C56 H56A 109.8 . .
C57 C56 H56B 109.8 . .
C55 C56 H56B 109.8 . .
H56A C56 H56B 108.2 . .
C58 C57 C56 113.1(4) . .
C58 C57 H57A 109.0 . .
C56 C57 H57A 109.0 . .
C58 C57 H57B 109.0 . .
C56 C57 H57B 109.0 . .
H57A C57 H57B 107.8 . .
N9 C58 C57 108.9(4) . .
N9 C58 C53 108.3(4) . .
C57 C58 C53 110.7(4) . .
N9 C58 H58 109.6 . .
C57 C58 H58 109.6 . .
C53 C58 H58 109.6 . .
N9 C59 C60 120.7(4) . .
N9 C59 H59 119.7 . .
C60 C59 H59 119.7 . .
C65 C60 C61 118.6(4) . .
C65 C60 C59 121.5(4) . .
C61 C60 C59 119.8(4) . .
C62 C61 C60 121.0(4) . .
C62 C61 H61 119.5 . .
C60 C61 H61 119.5 . .
C61 C62 C63 119.8(4) . .
C61 C62 C66 120.3(4) . .
C63 C62 C66 119.7(4) . .
C64 C63 C62 119.8(4) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C65 C64 C63 120.0(4) . .
C65 C64 C67 123.1(4) . .
C63 C64 C67 116.9(4) . .
C64 C65 C60 120.7(4) . .
C64 C65 H65 119.7 . .
C60 C65 H65 119.7 . .
N11 C66 C62 122.1(4) . .
N11 C66 H66 119.0 . .
C62 C66 H66 119.0 . .
N12 C67 C64 123.9(4) . .
N12 C67 H67 118.0 . .
C64 C67 H67 118.0 . .
N12 C68 C42 110.2(4) . .
N12 C68 C69 108.7(4) . .
C42 C68 C69 110.5(3) . .
N12 C68 H68 109.1 . .
C42 C68 H68 109.1 . .
C69 C68 H68 109.1 . .
N11 C69 C70 108.2(4) 2 .
N11 C69 C68 109.2(3) 2 .
C70 C69 C68 110.8(4) . .
N11 C69 H69 109.5 2 .
C70 C69 H69 109.5 . .
C68 C69 H69 109.5 . .
C71 C70 C69 110.6(4) . .
C71 C70 H70A 109.5 . .
C69 C70 H70A 109.5 . .
C71 C70 H70B 109.5 . .
C69 C70 H70B 109.5 . .
H70A C70 H70B 108.1 . .
C72 C71 C70 111.2(4) . .
C72 C71 H71A 109.4 . .
C70 C71 H71A 109.4 . .
C72 C71 H71B 109.4 . .
C70 C71 H71B 109.4 . .
H71A C71 H71B 108.0 . .
C42 C72 C71 110.2(4) . .
C42 C72 H72A 109.6 . .
C71 C72 H72A 109.6 . .
C42 C72 H72B 109.6 . .
C71 C72 H72B 109.6 . .
H72A C72 H72B 108.1 . .
N32 N34 N31 60.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C3 1.271(6) .
N1 C4 1.479(6) .
N2 C10 1.280(6) .
N2 C9 1.463(6) .
N3 C17 1.261(6) .
N3 C18 1.489(6) .
N4 C24 1.268(6) .
N4 C23 1.462(6) .
N5 C27 1.255(5) .
N5 C28 1.469(5) .
N6 C34 1.266(6) .
N6 C33 1.464(6) .
N7 C43 1.256(6) .
N7 C44 1.465(6) .
N8 C41 1.245(6) .
N8 C45 1.476(6) 3_665
N9 C59 1.265(6) .
N9 C58 1.449(6) .
N10 C52 1.250(5) .
N10 C53 1.465(6) .
N11 C66 1.263(6) .
N11 C69 1.462(6) 3
N12 C67 1.268(6) .
N12 C68 1.457(6) .
N13 N14 0.966(10) .
N15 N16 0.987(5) .
N17 N18 1.039(16) .
N19 N19 1.00(3) 2_655
N19 N19 1.00(3) 3_665
N20 N21 1.046(18) .
N22 N23 0.954(8) .
N24 N25 0.988(5) .
N26 N26 1.00(2) 2_665
N26 N26 1.00(2) 3_565
N27 N28 0.960(9) .
N29 N30 0.991(5) .
N31 N34 0.990(5) .
N31 N32 0.991(5) .
N32 N34 0.990(5) .
N33 N33 1.05(3) 2
N33 N33 1.05(3) 3
C1 C2 1.382(6) .
C1 C2 1.405(6) 3_565
C1 H1 0.9500 .
C2 C1 1.405(6) 2_665
C2 C3 1.463(6) .
C3 H3 0.9500 .
C4 C5 1.512(7) .
C4 C9 1.537(7) .
C4 H4 1.0000 .
C5 C6 1.537(7) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.517(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.505(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.524(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9 1.0000 .
C10 C11 1.437(7) .
C10 H10 0.9500 .
C11 C16 1.400(6) .
C11 C12 1.411(7) .
C12 C13 1.369(7) .
C12 H12 0.9500 .
C13 C14 1.404(6) .
C13 C17 1.476(7) .
C14 C15 1.389(7) .
C14 H14 0.9500 .
C15 C16 1.388(6) .
C15 C24 1.473(7) 2_665
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.507(7) .
C18 C23 1.527(7) .
C18 H18 1.0000 .
C19 C20 1.526(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.531(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.546(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.518(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23 1.0000 .
C24 C15 1.473(7) 3_565
C24 H24 0.9500 .
C25 C26 1.395(6) 2_655
C25 C26 1.398(6) .
C25 H25 0.9500 .
C26 C25 1.395(6) 3_665
C26 C27 1.476(6) .
C27 H27 0.9500 .
C28 C33 1.527(6) .
C28 C29 1.531(7) .
C28 H28 1.0000 .
C29 C30 1.524(6) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.515(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.512(7) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.525(6) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33 1.0000 .
C34 C35 1.457(7) .
C34 H34 0.9500 .
C35 C36 1.392(7) .
C35 C40 1.396(6) .
C36 C37 1.380(7) .
C36 H36 0.9500 .
C37 C38 1.380(6) .
C37 C43 1.482(6) .
C38 C39 1.398(6) .
C38 H38 0.9500 .
C39 C40 1.390(7) .
C39 C41 1.474(7) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C72 1.522(7) .
C42 C68 1.525(6) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43 0.9500 .
C44 C45 1.514(7) .
C44 C49 1.534(7) .
C44 H44 1.0000 .
C45 N8 1.476(6) 2_655
C45 C46 1.541(7) .
C45 H45 1.0000 .
C46 C47 1.509(8) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.508(8) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.521(7) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.372(6) 2
C50 C51 1.412(6) .
C50 H50 0.9500 .
C51 C50 1.372(6) 3
C51 C52 1.480(6) .
C52 H52 0.9500 .
C53 C54 1.511(7) .
C53 C58 1.536(6) .
C53 H53 1.0000 .
C54 C55 1.528(7) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.530(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.524(7) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.527(7) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58 1.0000 .
C59 C60 1.473(7) .
C59 H59 0.9500 .
C60 C65 1.406(6) .
C60 C61 1.405(6) .
C61 C62 1.366(6) .
C61 H61 0.9500 .
C62 C63 1.415(6) .
C62 C66 1.480(6) .
C63 C64 1.389(6) .
C63 H63 0.9500 .
C64 C65 1.382(6) .
C64 C67 1.467(6) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 H67 0.9500 .
C68 C69 1.538(6) .
C68 H68 1.0000 .
C69 N11 1.462(6) 2
C69 C70 1.525(6) .
C69 H69 1.0000 .
C70 C71 1.522(6) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.519(7) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
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_4
C2 C1 C2 C1 0.3(9) 3_565 2_665
C2 C1 C2 C3 -178.5(3) 3_565 .
C4 N1 C3 C2 -176.0(4) . .
C1 C2 C3 N1 -174.6(4) . .
C1 C2 C3 N1 6.6(7) 2_665 .
C3 N1 C4 C5 -119.1(5) . .
C3 N1 C4 C9 119.7(4) . .
N1 C4 C5 C6 -172.1(4) . .
C9 C4 C5 C6 -53.7(6) . .
C4 C5 C6 C7 56.8(6) . .
C5 C6 C7 C8 -57.9(6) . .
C6 C7 C8 C9 58.4(6) . .
C10 N2 C9 C8 -113.3(5) . .
C10 N2 C9 C4 126.3(4) . .
C7 C8 C9 N2 -175.4(4) . .
C7 C8 C9 C4 -55.6(6) . .
N1 C4 C9 N2 -68.4(4) . .
C5 C4 C9 N2 171.7(4) . .
N1 C4 C9 C8 172.3(4) . .
C5 C4 C9 C8 52.5(5) . .
C9 N2 C10 C11 172.9(4) . .
N2 C10 C11 C16 -168.7(4) . .
N2 C10 C11 C12 6.1(7) . .
C16 C11 C12 C13 2.2(6) . .
C10 C11 C12 C13 -172.8(4) . .
C11 C12 C13 C14 -1.5(6) . .
C11 C12 C13 C17 175.3(4) . .
C12 C13 C14 C15 0.7(6) . .
C17 C13 C14 C15 -176.0(4) . .
C13 C14 C15 C16 -0.7(6) . .
C13 C14 C15 C24 176.6(4) . 2_665
C14 C15 C16 C11 1.5(6) . .
C24 C15 C16 C11 -175.7(4) 2_665 .
C12 C11 C16 C15 -2.2(6) . .
C10 C11 C16 C15 172.8(4) . .
C18 N3 C17 C13 -179.2(4) . .
C12 C13 C17 N3 -166.0(4) . .
C14 C13 C17 N3 10.8(6) . .
C17 N3 C18 C19 -131.8(5) . .
C17 N3 C18 C23 107.6(5) . .
N3 C18 C19 C20 -176.9(4) . .
C23 C18 C19 C20 -57.9(6) . .
C18 C19 C20 C21 56.2(6) . .
C19 C20 C21 C22 -54.5(7) . .
C20 C21 C22 C23 56.1(7) . .
C24 N4 C23 C22 -120.4(5) . .
C24 N4 C23 C18 119.7(5) . .
C21 C22 C23 N4 -176.8(5) . .
C21 C22 C23 C18 -57.5(6) . .
N3 C18 C23 N4 -62.3(5) . .
C19 C18 C23 N4 177.7(4) . .
N3 C18 C23 C22 178.3(4) . .
C19 C18 C23 C22 58.3(5) . .
C23 N4 C24 C15 178.2(4) . 3_565
C26 C25 C26 C25 0.7(8) 2_655 3_665
C26 C25 C26 C27 178.5(3) 2_655 .
C28 N5 C27 C26 -179.1(4) . .
C25 C26 C27 N5 -177.7(4) 3_665 .
C25 C26 C27 N5 4.5(7) . .
C27 N5 C28 C33 119.9(4) . .
C27 N5 C28 C29 -119.2(4) . .
N5 C28 C29 C30 -173.2(4) . .
C33 C28 C29 C30 -54.1(5) . .
C28 C29 C30 C31 58.8(5) . .
C29 C30 C31 C32 -59.2(5) . .
C30 C31 C32 C33 56.2(5) . .
C34 N6 C33 C32 -109.6(4) . .
C34 N6 C33 C28 127.3(4) . .
C31 C32 C33 N6 -173.4(4) . .
C31 C32 C33 C28 -52.3(5) . .
N5 C28 C33 N6 -69.0(4) . .
C29 C28 C33 N6 171.3(3) . .
N5 C28 C33 C32 170.3(4) . .
C29 C28 C33 C32 50.6(5) . .
C33 N6 C34 C35 174.8(4) . .
N6 C34 C35 C36 -170.5(4) . .
N6 C34 C35 C40 7.9(7) . .
C40 C35 C36 C37 -2.7(6) . .
C34 C35 C36 C37 175.8(4) . .
C35 C36 C37 C38 3.4(7) . .
C35 C36 C37 C43 -174.8(4) . .
C36 C37 C38 C39 -2.7(7) . .
C43 C37 C38 C39 175.5(4) . .
C37 C38 C39 C40 1.4(6) . .
C37 C38 C39 C41 -175.8(4) . .
C38 C39 C40 C35 -0.7(6) . .
C41 C39 C40 C35 176.6(4) . .
C36 C35 C40 C39 1.3(6) . .
C34 C35 C40 C39 -177.1(4) . .
C45 N8 C41 C39 -179.2(4) 3_665 .
C40 C39 C41 N8 -167.4(4) . .
C38 C39 C41 N8 9.8(7) . .
C44 N7 C43 C37 -179.5(4) . .
C38 C37 C43 N7 -167.7(4) . .
C36 C37 C43 N7 10.5(7) . .
C43 N7 C44 C45 116.4(5) . .
C43 N7 C44 C49 -122.4(5) . .
N7 C44 C45 N8 -64.4(5) . 2_655
C49 C44 C45 N8 175.0(4) . 2_655
N7 C44 C45 C46 175.8(4) . .
C49 C44 C45 C46 55.2(5) . .
N8 C45 C46 C47 -175.9(4) 2_655 .
C44 C45 C46 C47 -56.1(6) . .
C45 C46 C47 C48 56.9(7) . .
C46 C47 C48 C49 -56.4(7) . .
C47 C48 C49 C44 56.2(7) . .
N7 C44 C49 C48 -176.0(5) . .
C45 C44 C49 C48 -56.4(6) . .
C51 C50 C51 C50 0.8(9) 2 3
C51 C50 C51 C52 178.3(3) 2 .
C53 N10 C52 C51 179.7(4) . .
C50 C51 C52 N10 -177.7(4) 3 .
C50 C51 C52 N10 4.9(7) . .
C52 N10 C53 C54 -106.7(5) . .
C52 N10 C53 C58 129.5(4) . .
N10 C53 C54 C55 -176.4(4) . .
C58 C53 C54 C55 -54.4(5) . .
C53 C54 C55 C56 57.2(5) . .
C54 C55 C56 C57 -57.2(5) . .
C55 C56 C57 C58 56.0(6) . .
C59 N9 C58 C57 -114.5(5) . .
C59 N9 C58 C53 125.0(4) . .
C56 C57 C58 N9 -172.2(4) . .
C56 C57 C58 C53 -53.2(5) . .
N10 C53 C58 N9 -66.9(4) . .
C54 C53 C58 N9 171.3(4) . .
N10 C53 C58 C57 173.8(4) . .
C54 C53 C58 C57 52.0(5) . .
C58 N9 C59 C60 178.1(4) . .
N9 C59 C60 C65 -175.6(4) . .
N9 C59 C60 C61 3.4(7) . .
C65 C60 C61 C62 0.0(7) . .
C59 C60 C61 C62 -179.0(4) . .
C60 C61 C62 C63 -0.5(7) . .
C60 C61 C62 C66 174.6(4) . .
C61 C62 C63 C64 0.4(6) . .
C66 C62 C63 C64 -174.8(4) . .
C62 C63 C64 C65 0.2(6) . .
C62 C63 C64 C67 178.5(4) . .
C63 C64 C65 C60 -0.7(6) . .
C67 C64 C65 C60 -178.9(4) . .
C61 C60 C65 C64 0.6(6) . .
C59 C60 C65 C64 179.5(4) . .
C69 N11 C66 C62 175.2(4) 3 .
C61 C62 C66 N11 -169.7(4) . .
C63 C62 C66 N11 5.4(7) . .
C68 N12 C67 C64 179.9(4) . .
C65 C64 C67 N12 4.3(7) . .
C63 C64 C67 N12 -174.0(4) . .
C67 N12 C68 C42 -121.0(4) . .
C67 N12 C68 C69 117.7(4) . .
C72 C42 C68 N12 -175.5(4) . .
C72 C42 C68 C69 -55.4(5) . .
N12 C68 C69 N11 -64.6(4) . 2
C42 C68 C69 N11 174.4(4) . 2
N12 C68 C69 C70 176.3(3) . .
C42 C68 C69 C70 55.3(5) . .
N11 C69 C70 C71 -176.3(4) 2 .
C68 C69 C70 C71 -56.7(5) . .
C69 C70 C71 C72 57.9(5) . .
C68 C42 C72 C71 56.2(5) . .
C70 C71 C72 C42 -57.1(5) . .
