# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_m2-sqd
_database_code_depnum_ccdc_archive 'CCDC 1015636'
_audit_update_record             
;
2014-07-23 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_audit_creation_date             2014-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2012-9
_chemical_name_common            triazolophane
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C26 H28 N8 O2'
_chemical_formula_sum            'C26 H28 N8 O2'
_chemical_formula_weight         484.56
_chemical_melting_point          '>300 degree'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5863(4)
_cell_length_b                   13.8917(7)
_cell_length_c                   20.1426(8)
_cell_angle_alpha                83.305(4)
_cell_angle_beta                 76.310(4)
_cell_angle_gamma                81.100(4)
_cell_volume                     2565.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4745
_cell_measurement_temperature    173(2)
_cell_measurement_theta_min      3.7866
_cell_measurement_theta_max      72.7613
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         72.916
_diffrn_reflns_theta_min         3.790
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7482
_reflns_number_total             9897
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9897
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1415P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C12B(H12C,H12D), C15A(H15A,H15B), C15B(H15C,H15D), C22A(H22A,
 H22B), C22B(H22C,H22D), C25A(H25A,H25B), C25B(H25C,H25D)
2.b Me refined with riding coordinates:
 C8A(H8AA,H8AB,H8AC), C8B(H8BA,H8BB,H8BC), C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,
 H9BC), C10A(H10A,H10B,H10C), C10B(H10D,H10E,H10F)
2.c Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N1B(H1B), N8A(H8A), N8B(H8B), C1A(H1AA), C1B(H1BA), C3A(H3A),
 C3B(H3B), C5A(H5A), C5B(H5B), C14A(H14A), C14B(H14B), C17A(H17A), C17B(H17B),
 C18A(H18A), C18B(H18B), C20A(H20A), C20B(H20B), C21A(H21A), C21B(H21B),
 C23A(H23A), C23B(H23B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1A O 0.99470(17) -0.03721(14) 0.40829(9) 0.0377(4) Uani 1 1 d . . . . .
O1B O 0.62290(17) 0.50238(14) -0.09826(9) 0.0382(4) Uani 1 1 d . . . . .
O2A O 0.46566(17) 0.02826(14) 0.67232(9) 0.0375(4) Uani 1 1 d . . . . .
O2B O 0.82493(18) 0.52248(13) 0.18319(8) 0.0355(4) Uani 1 1 d . . . . .
N1A N 0.8275(2) -0.03689(15) 0.34573(10) 0.0309(4) Uani 1 1 d . . . . .
H1A H 0.7422 -0.0521 0.3451 0.037 Uiso 1 1 calc R . . . .
N1B N 0.8591(2) 0.48387(14) -0.15252(10) 0.0307(4) Uani 1 1 d . . . . .
H1B H 0.9469 0.4963 -0.1536 0.037 Uiso 1 1 calc R . . . .
N2A N 0.7932(2) 0.17074(17) 0.27170(13) 0.0453(6) Uani 1 1 d . . . . .
N2B N 0.9048(3) 0.24974(19) -0.19561(15) 0.0538(6) Uani 1 1 d . . . . .
N3A N 0.8123(2) 0.26197(17) 0.27394(13) 0.0454(6) Uani 1 1 d . . . . .
N3B N 0.8485(3) 0.16931(19) -0.17002(15) 0.0564(7) Uani 1 1 d . . . . .
N4A N 0.9445(2) 0.25971(16) 0.28600(11) 0.0376(5) Uani 1 1 d . . . . .
N4B N 0.7111(3) 0.19604(17) -0.14004(11) 0.0413(5) Uani 1 1 d . . . . .
N5A N 0.7896(2) 0.34345(16) 0.62593(12) 0.0397(5) Uani 1 1 d . . . . .
N5B N 0.4644(2) 0.21305(16) 0.21204(11) 0.0382(5) Uani 1 1 d . . . . .
N6A N 0.6603(3) 0.37380(17) 0.66441(13) 0.0483(6) Uani 1 1 d . . . . .
N6B N 0.3411(3) 0.25297(19) 0.25127(13) 0.0503(6) Uani 1 1 d . . . . .
N7A N 0.6074(3) 0.29501(18) 0.69716(12) 0.0447(5) Uani 1 1 d . . . . .
N7B N 0.3613(2) 0.34088(18) 0.26222(13) 0.0474(6) Uani 1 1 d . . . . .
N8A N 0.7012(2) 0.04475(15) 0.65741(10) 0.0302(4) Uani 1 1 d . . . . .
H8A H 0.7909 0.0249 0.6365 0.036 Uiso 1 1 calc R . . . .
N8B N 0.6093(2) 0.49582(15) 0.16616(10) 0.0313(4) Uani 1 1 d . . . . .
H8B H 0.5519 0.5038 0.1372 0.038 Uiso 1 1 calc R . . . .
C1A C 0.7462(2) -0.03324(16) 0.52579(12) 0.0277(5) Uani 1 1 d . . . . .
H1AA H 0.8118 0.0102 0.5284 0.033 Uiso 1 1 calc R . . . .
C1B C 0.7303(2) 0.53348(17) 0.02026(12) 0.0283(5) Uani 1 1 d . . . . .
H1BA H 0.6589 0.4903 0.0312 0.034 Uiso 1 1 calc R . . . .
C2A C 0.6328(2) -0.05079(17) 0.58102(12) 0.0289(5) Uani 1 1 d . . . . .
C2B C 0.7777(2) 0.56842(16) 0.07221(12) 0.0281(5) Uani 1 1 d . . . . .
C3A C 0.5457(2) -0.12171(17) 0.57911(12) 0.0304(5) Uani 1 1 d . . . . .
H3A H 0.4692 -0.1338 0.6174 0.037 Uiso 1 1 calc R . . . .
C3B C 0.8697(2) 0.63980(17) 0.05607(12) 0.0298(5) Uani 1 1 d . . . . .
H3B H 0.8997 0.6641 0.0919 0.036 Uiso 1 1 calc R . . . .
C4A C 0.5687(2) -0.17532(16) 0.52198(12) 0.0274(5) Uani 1 1 d . . . . .
C4B C 0.9196(2) 0.67696(16) -0.01187(12) 0.0270(5) Uani 1 1 d . . . . .
C5A C 0.6734(2) -0.15014(16) 0.46478(12) 0.0285(5) Uani 1 1 d . . . . .
H5A H 0.6850 -0.1808 0.4237 0.034 Uiso 1 1 calc R . . . .
C5B C 0.8832(2) 0.63357(17) -0.06330(12) 0.0288(5) Uani 1 1 d . . . . .
H5B H 0.9230 0.6525 -0.1100 0.035 Uiso 1 1 calc R . . . .
C6A C 0.7622(2) -0.07980(17) 0.46696(12) 0.0284(5) Uani 1 1 d . . . . .
C6B C 0.7890(2) 0.56262(17) -0.04734(12) 0.0282(5) Uani 1 1 d . . . . .
C7A C 0.4782(2) -0.25793(17) 0.52500(12) 0.0301(5) Uani 1 1 d . . . . .
C7B C 1.0134(3) 0.76098(17) -0.02691(12) 0.0307(5) Uani 1 1 d . . . . .
C8A C 0.3174(3) -0.21589(19) 0.53500(15) 0.0394(6) Uani 1 1 d . . . . .
H8AA H 0.2597 -0.2689 0.5369 0.059 Uiso 1 1 calc R . . . .
H8AB H 0.3039 -0.1680 0.4965 0.059 Uiso 1 1 calc R . . . .
H8AC H 0.2862 -0.1839 0.5779 0.059 Uiso 1 1 calc R . . . .
C8B C 0.9571(4) 0.8351(2) 0.02704(17) 0.0537(8) Uani 1 1 d . . . . .
H8BA H 1.0175 0.8881 0.0170 0.081 Uiso 1 1 calc R . . . .
H8BB H 0.9610 0.8025 0.0726 0.081 Uiso 1 1 calc R . . . .
H8BC H 0.8568 0.8620 0.0261 0.081 Uiso 1 1 calc R . . . .
C9A C 0.5027(3) -0.33293(19) 0.58413(14) 0.0399(6) Uani 1 1 d . . . . .
H9AA H 0.6057 -0.3589 0.5768 0.060 Uiso 1 1 calc R . . . .
H9AB H 0.4458 -0.3865 0.5862 0.060 Uiso 1 1 calc R . . . .
H9AC H 0.4723 -0.3016 0.6273 0.060 Uiso 1 1 calc R . . . .
C9B C 1.1692(3) 0.7187(2) -0.02306(19) 0.0521(8) Uani 1 1 d . . . . .
H9BA H 1.2298 0.7715 -0.0325 0.078 Uiso 1 1 calc R . . . .
H9BB H 1.2072 0.6707 -0.0571 0.078 Uiso 1 1 calc R . . . .
H9BC H 1.1700 0.6867 0.0229 0.078 Uiso 1 1 calc R . . . .
C10A C 0.5207(3) -0.3097(2) 0.45893(14) 0.0437(6) Uani 1 1 d . . . . .
H10A H 0.6231 -0.3374 0.4512 0.066 Uiso 1 1 calc R . . . .
H10B H 0.5052 -0.2627 0.4203 0.066 Uiso 1 1 calc R . . . .
H10C H 0.4611 -0.3623 0.4629 0.066 Uiso 1 1 calc R . . . .
C10B C 1.0126(4) 0.8139(3) -0.09709(17) 0.0632(10) Uani 1 1 d . . . . .
H10D H 1.0731 0.8667 -0.1049 0.095 Uiso 1 1 calc R . . . .
H10E H 0.9132 0.8414 -0.0994 0.095 Uiso 1 1 calc R . . . .
H10F H 1.0511 0.7677 -0.1323 0.095 Uiso 1 1 calc R . . . .
C11A C 0.8729(2) -0.05007(16) 0.40434(12) 0.0288(5) Uani 1 1 d . . . . .
C11B C 0.7494(2) 0.51470(17) -0.10191(12) 0.0291(5) Uani 1 1 d . . . . .
C12A C 0.9190(3) 0.00283(19) 0.28247(12) 0.0355(5) Uani 1 1 d . . . . .
H12A H 0.8857 -0.0125 0.2424 0.043 Uiso 1 1 calc R . . . .
H12B H 1.0203 -0.0285 0.2787 0.043 Uiso 1 1 calc R . . . .
C12B C 0.8354(3) 0.42945(19) -0.20644(12) 0.0348(5) Uani 1 1 d . . . . .
H12C H 0.9229 0.4265 -0.2443 0.042 Uiso 1 1 calc R . . . .
H12D H 0.7536 0.4656 -0.2250 0.042 Uiso 1 1 calc R . . . .
C13A C 0.9133(3) 0.11129(19) 0.28168(12) 0.0338(5) Uani 1 1 d . . . . .
C13B C 0.8035(3) 0.32801(19) -0.18217(12) 0.0331(5) Uani 1 1 d . . . . .
C14A C 1.0096(3) 0.1677(2) 0.29118(14) 0.0392(6) Uani 1 1 d . . . . .
H14A H 1.1033 0.1464 0.2997 0.047 Uiso 1 1 calc R . . . .
C14B C 0.6789(3) 0.2936(2) -0.14687(16) 0.0484(7) Uani 1 1 d . . . . .
H14B H 0.5880 0.3311 -0.1305 0.058 Uiso 1 1 calc R . . . .
C15A C 0.9931(3) 0.35308(19) 0.29446(14) 0.0407(6) Uani 1 1 d . . . . .
H15A H 0.9404 0.4076 0.2702 0.049 Uiso 1 1 calc R . . . .
H15B H 1.0977 0.3510 0.2734 0.049 Uiso 1 1 calc R . . . .
C15B C 0.6171(4) 0.1222(2) -0.10742(15) 0.0519(8) Uani 1 1 d . . . . .
H15C H 0.6660 0.0570 -0.1209 0.062 Uiso 1 1 calc R . . . .
H15D H 0.5264 0.1356 -0.1242 0.062 Uiso 1 1 calc R . . . .
C16A C 0.9668(3) 0.37159(18) 0.36877(14) 0.0357(5) Uani 1 1 d . . . . .
C16B C 0.5803(3) 0.1208(2) -0.02974(14) 0.0404(6) Uani 1 1 d . . . . .
C17A C 1.0564(3) 0.32110(19) 0.41050(14) 0.0385(6) Uani 1 1 d . . . . .
H17A H 1.1372 0.2761 0.3915 0.046 Uiso 1 1 calc R . . . .
C17B C 0.4683(3) 0.1838(2) 0.00388(14) 0.0433(6) Uani 1 1 d . . . . .
H17B H 0.4124 0.2290 -0.0218 0.052 Uiso 1 1 calc R . . . .
C18A C 1.0278(3) 0.3364(2) 0.47939(15) 0.0412(6) Uani 1 1 d . . . . .
H18A H 1.0900 0.3020 0.5071 0.049 Uiso 1 1 calc R . . . .
C18B C 0.4354(3) 0.1825(2) 0.07452(14) 0.0409(6) Uani 1 1 d . . . . .
H18B H 0.3572 0.2266 0.0969 0.049 Uiso 1 1 calc R . . . .
C19A C 0.9100(3) 0.40106(19) 0.50880(14) 0.0399(6) Uani 1 1 d . . . . .
C19B C 0.5164(3) 0.11689(18) 0.11293(13) 0.0365(6) Uani 1 1 d . . . . .
C20A C 0.8230(3) 0.45272(18) 0.46736(15) 0.0413(6) Uani 1 1 d . . . . .
H20A H 0.7435 0.4986 0.4864 0.050 Uiso 1 1 calc R . . . .
C20B C 0.6289(3) 0.05313(18) 0.07940(15) 0.0415(6) Uani 1 1 d . . . . .
H20B H 0.6848 0.0077 0.1051 0.050 Uiso 1 1 calc R . . . .
C21A C 0.8505(3) 0.43820(18) 0.39807(15) 0.0391(6) Uani 1 1 d . . . . .
H21A H 0.7894 0.4741 0.3704 0.047 Uiso 1 1 calc R . . . .
C21B C 0.6608(3) 0.05491(19) 0.00881(15) 0.0437(6) Uani 1 1 d . . . . .
H21B H 0.7386 0.0107 -0.0137 0.052 Uiso 1 1 calc R . . . .
C22A C 0.8778(4) 0.4155(2) 0.58400(15) 0.0493(7) Uani 1 1 d . . . . .
H22A H 0.9702 0.4104 0.5989 0.059 Uiso 1 1 calc R . . . .
H22B H 0.8259 0.4821 0.5916 0.059 Uiso 1 1 calc R . . . .
C22B C 0.4800(3) 0.1156(2) 0.18989(14) 0.0466(7) Uani 1 1 d . . . . .
H22C H 0.3884 0.0874 0.2085 0.056 Uiso 1 1 calc R . . . .
H22D H 0.5575 0.0734 0.2084 0.056 Uiso 1 1 calc R . . . .
C23A C 0.8195(3) 0.2460(2) 0.63334(15) 0.0431(6) Uani 1 1 d . . . . .
H23A H 0.9042 0.2067 0.6114 0.052 Uiso 1 1 calc R . . . .
C23B C 0.5628(3) 0.2752(2) 0.19865(13) 0.0380(6) Uani 1 1 d . . . . .
H23B H 0.6593 0.2647 0.1723 0.046 Uiso 1 1 calc R . . . .
C24A C 0.7027(3) 0.21514(19) 0.67908(12) 0.0325(5) Uani 1 1 d . . . . .
C24B C 0.4970(2) 0.35593(19) 0.23017(12) 0.0326(5) Uani 1 1 d . . . . .
C25A C 0.6752(3) 0.11424(19) 0.70912(12) 0.0328(5) Uani 1 1 d . . . . .
H25A H 0.7387 0.0911 0.7416 0.039 Uiso 1 1 calc R . . . .
H25B H 0.5735 0.1166 0.7353 0.039 Uiso 1 1 calc R . . . .
C25B C 0.5581(2) 0.44807(19) 0.23477(12) 0.0325(5) Uani 1 1 d . . . . .
H25C H 0.4824 0.4935 0.2622 0.039 Uiso 1 1 calc R . . . .
H25D H 0.6395 0.4319 0.2583 0.039 Uiso 1 1 calc R . . . .
C26A C 0.5939(2) 0.01075(16) 0.64101(11) 0.0276(5) Uani 1 1 d . . . . .
C26B C 0.7371(2) 0.52742(16) 0.14562(11) 0.0277(5) 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
O1A C11A 1.230(3) . ?
O1B C11B 1.234(3) . ?
O2A C26A 1.242(3) . ?
O2B C26B 1.248(3) . ?
N1A H1A 0.8800 . ?
N1A C11A 1.336(3) . ?
N1A C12A 1.467(3) . ?
N1B H1B 0.8800 . ?
N1B C11B 1.336(3) . ?
N1B C12B 1.471(3) . ?
N2A N3A 1.316(3) . ?
N2A C13A 1.351(3) . ?
N2B N3B 1.314(4) . ?
N2B C13B 1.348(4) . ?
N3A N4A 1.341(3) . ?
N3B N4B 1.328(3) . ?
N4A C14A 1.336(3) . ?
N4A C15A 1.484(3) . ?
N4B C14B 1.342(4) . ?
N4B C15B 1.464(3) . ?
N5A N6A 1.333(3) . ?
N5A C22A 1.469(3) . ?
N5A C23A 1.338(4) . ?
N5B N6B 1.337(3) . ?
N5B C22B 1.450(4) . ?
N5B C23B 1.336(3) . ?
N6A N7A 1.317(3) . ?
N6B N7B 1.317(3) . ?
N7A C24A 1.350(3) . ?
N7B C24B 1.345(3) . ?
N8A H8A 0.8800 . ?
N8A C25A 1.455(3) . ?
N8A C26A 1.319(3) . ?
N8B H8B 0.8800 . ?
N8B C25B 1.469(3) . ?
N8B C26B 1.323(3) . ?
C1A H1AA 0.9500 . ?
C1A C2A 1.387(3) . ?
C1A C6A 1.381(3) . ?
C1B H1BA 0.9500 . ?
C1B C2B 1.396(3) . ?
C1B C6B 1.383(3) . ?
C2A C3A 1.395(3) . ?
C2A C26A 1.503(3) . ?
C2B C3B 1.388(3) . ?
C2B C26B 1.504(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.399(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.404(3) . ?
C4A C5A 1.387(3) . ?
C4A C7A 1.530(3) . ?
C4B C5B 1.393(3) . ?
C4B C7B 1.541(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.402(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.398(3) . ?
C6A C11A 1.506(3) . ?
C6B C11B 1.498(3) . ?
C7A C8A 1.536(3) . ?
C7A C9A 1.525(3) . ?
C7A C10A 1.527(4) . ?
C7B C8B 1.531(4) . ?
C7B C9B 1.534(4) . ?
C7B C10B 1.516(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.498(4) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.490(3) . ?
C13A C14A 1.359(3) . ?
C13B C14B 1.362(4) . ?
C14A H14A 0.9500 . ?
C14B H14B 0.9500 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.504(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.519(4) . ?
C16A C17A 1.398(4) . ?
C16A C21A 1.394(4) . ?
C16B C17B 1.371(4) . ?
C16B C21B 1.392(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.384(4) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.381(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.388(4) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.391(4) . ?
C19A C20A 1.383(4) . ?
C19A C22A 1.504(4) . ?
C19B C20B 1.379(4) . ?
C19B C22B 1.505(4) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.390(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.380(4) . ?
C21A H21A 0.9500 . ?
C21B H21B 0.9500 . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23A H23A 0.9500 . ?
C23A C24A 1.362(3) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.347(4) . ?
C24A C25A 1.497(3) . ?
C24B C25B 1.508(3) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?

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
C11A N1A H1A 119.8 . . ?
C11A N1A C12A 120.5(2) . . ?
C12A N1A H1A 119.8 . . ?
C11B N1B H1B 119.5 . . ?
C11B N1B C12B 121.03(19) . . ?
C12B N1B H1B 119.5 . . ?
N3A N2A C13A 109.0(2) . . ?
N3B N2B C13B 109.7(2) . . ?
N2A N3A N4A 106.8(2) . . ?
N2B N3B N4B 107.0(2) . . ?
N3A N4A C15A 118.7(2) . . ?
C14A N4A N3A 110.7(2) . . ?
C14A N4A C15A 130.5(2) . . ?
N3B N4B C14B 110.4(2) . . ?
N3B N4B C15B 120.4(3) . . ?
C14B N4B C15B 129.2(3) . . ?
N6A N5A C22A 119.6(2) . . ?
N6A N5A C23A 111.0(2) . . ?
C23A N5A C22A 129.4(2) . . ?
N6B N5B C22B 121.7(2) . . ?
C23B N5B N6B 110.0(2) . . ?
C23B N5B C22B 128.2(2) . . ?
N7A N6A N5A 106.6(2) . . ?
N7B N6B N5B 107.1(2) . . ?
N6A N7A C24A 109.4(2) . . ?
N6B N7B C24B 108.7(2) . . ?
C25A N8A H8A 119.2 . . ?
C26A N8A H8A 119.2 . . ?
C26A N8A C25A 121.7(2) . . ?
C25B N8B H8B 118.3 . . ?
C26B N8B H8B 118.3 . . ?
C26B N8B C25B 123.49(19) . . ?
C2A C1A H1AA 120.5 . . ?
C6A C1A H1AA 120.5 . . ?
C6A C1A C2A 119.0(2) . . ?
C2B C1B H1BA 120.5 . . ?
C6B C1B H1BA 120.5 . . ?
C6B C1B C2B 119.0(2) . . ?
C1A C2A C3A 119.9(2) . . ?
C1A C2A C26A 121.2(2) . . ?
C3A C2A C26A 118.7(2) . . ?
C1B C2B C26B 121.7(2) . . ?
C3B C2B C1B 119.8(2) . . ?
C3B C2B C26B 118.4(2) . . ?
C2A C3A H3A 119.3 . . ?
C2A C3A C4A 121.4(2) . . ?
C4A C3A H3A 119.3 . . ?
C2B C3B H3B 119.2 . . ?
C2B C3B C4B 121.6(2) . . ?
C4B C3B H3B 119.2 . . ?
C3A C4A C7A 119.2(2) . . ?
C5A C4A C3A 117.7(2) . . ?
C5A C4A C7A 123.1(2) . . ?
C3B C4B C7B 119.8(2) . . ?
C5B C4B C3B 117.3(2) . . ?
C5B C4B C7B 122.9(2) . . ?
C4A C5A H5A 119.7 . . ?
C4A C5A C6A 120.7(2) . . ?
C6A C5A H5A 119.7 . . ?
C4B C5B H5B 119.5 . . ?
C4B C5B C6B 121.1(2) . . ?
C6B C5B H5B 119.5 . . ?
C1A C6A C5A 120.8(2) . . ?
C1A C6A C11A 118.4(2) . . ?
C5A C6A C11A 120.8(2) . . ?
C1B C6B C5B 120.5(2) . . ?
C1B C6B C11B 117.7(2) . . ?
C5B C6B C11B 121.8(2) . . ?
C4A C7A C8A 109.60(19) . . ?
C9A C7A C4A 108.86(19) . . ?
C9A C7A C8A 110.7(2) . . ?
C9A C7A C10A 108.2(2) . . ?
C10A C7A C4A 111.79(19) . . ?
C10A C7A C8A 107.6(2) . . ?
C8B C7B C4B 110.2(2) . . ?
C8B C7B C9B 108.1(2) . . ?
C9B C7B C4B 108.77(19) . . ?
C10B C7B C4B 111.6(2) . . ?
C10B C7B C8B 108.5(2) . . ?
C10B C7B C9B 109.5(2) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
O1A C11A N1A 123.4(2) . . ?
O1A C11A C6A 121.4(2) . . ?
N1A C11A C6A 115.13(19) . . ?
O1B C11B N1B 123.0(2) . . ?
O1B C11B C6B 121.1(2) . . ?
N1B C11B C6B 115.93(19) . . ?
N1A C12A H12A 109.4 . . ?
N1A C12A H12B 109.4 . . ?
N1A C12A C13A 111.1(2) . . ?
H12A C12A H12B 108.0 . . ?
C13A C12A H12A 109.4 . . ?
C13A C12A H12B 109.4 . . ?
N1B C12B H12C 108.8 . . ?
N1B C12B H12D 108.8 . . ?
N1B C12B C13B 113.59(19) . . ?
H12C C12B H12D 107.7 . . ?
C13B C12B H12C 108.8 . . ?
C13B C12B H12D 108.8 . . ?
N2A C13A C12A 119.8(2) . . ?
N2A C13A C14A 108.1(2) . . ?
C14A C13A C12A 132.1(2) . . ?
N2B C13B C12B 121.8(2) . . ?
N2B C13B C14B 107.1(2) . . ?
C14B C13B C12B 131.1(3) . . ?
N4A C14A C13A 105.4(2) . . ?
N4A C14A H14A 127.3 . . ?
C13A C14A H14A 127.3 . . ?
N4B C14B C13B 105.8(3) . . ?
N4B C14B H14B 127.1 . . ?
C13B C14B H14B 127.1 . . ?
N4A C15A H15A 109.3 . . ?
N4A C15A H15B 109.3 . . ?
N4A C15A C16A 111.7(2) . . ?
H15A C15A H15B 107.9 . . ?
C16A C15A H15A 109.3 . . ?
C16A C15A H15B 109.3 . . ?
N4B C15B H15C 109.1 . . ?
N4B C15B H15D 109.1 . . ?
N4B C15B C16B 112.4(2) . . ?
H15C C15B H15D 107.9 . . ?
C16B C15B H15C 109.1 . . ?
C16B C15B H15D 109.1 . . ?
C17A C16A C15A 120.9(2) . . ?
C21A C16A C15A 120.7(2) . . ?
C21A C16A C17A 118.4(3) . . ?
C17B C16B C15B 121.3(3) . . ?
C17B C16B C21B 118.6(3) . . ?
C21B C16B C15B 120.1(3) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A C16A 120.2(3) . . ?
C18A C17A H17A 119.9 . . ?
C16B C17B H17B 119.4 . . ?
C16B C17B C18B 121.2(3) . . ?
C18B C17B H17B 119.4 . . ?
C17A C18A H18A 119.4 . . ?
C17A C18A C19A 121.3(3) . . ?
C19A C18A H18A 119.4 . . ?
C17B C18B H18B 119.9 . . ?
C17B C18B C19B 120.1(3) . . ?
C19B C18B H18B 119.9 . . ?
C18A C19A C22A 120.9(3) . . ?
C20A C19A C18A 118.6(3) . . ?
C20A C19A C22A 120.5(3) . . ?
C18B C19B C22B 120.0(3) . . ?
C20B C19B C18B 119.0(3) . . ?
C20B C19B C22B 121.0(2) . . ?
C19A C20A H20A 119.7 . . ?
C19A C20A C21A 120.7(3) . . ?
C21A C20A H20A 119.7 . . ?
C19B C20B H20B 119.8 . . ?
C21B C20B C19B 120.4(2) . . ?
C21B C20B H20B 119.8 . . ?
C16A C21A H21A 119.6 . . ?
C20A C21A C16A 120.8(2) . . ?
C20A C21A H21A 119.6 . . ?
C16B C21B H21B 119.7 . . ?
C20B C21B C16B 120.7(3) . . ?
C20B C21B H21B 119.7 . . ?
N5A C22A C19A 112.3(2) . . ?
N5A C22A H22A 109.1 . . ?
N5A C22A H22B 109.1 . . ?
C19A C22A H22A 109.1 . . ?
C19A C22A H22B 109.1 . . ?
H22A C22A H22B 107.9 . . ?
N5B C22B C19B 111.5(2) . . ?
N5B C22B H22C 109.3 . . ?
N5B C22B H22D 109.3 . . ?
C19B C22B H22C 109.3 . . ?
C19B C22B H22D 109.3 . . ?
H22C C22B H22D 108.0 . . ?
N5A C23A H23A 127.3 . . ?
N5A C23A C24A 105.4(2) . . ?
C24A C23A H23A 127.3 . . ?
N5B C23B H23B 127.1 . . ?
N5B C23B C24B 105.9(2) . . ?
C24B C23B H23B 127.1 . . ?
N7A C24A C23A 107.6(2) . . ?
N7A C24A C25A 122.2(2) . . ?
C23A C24A C25A 130.2(2) . . ?
N7B C24B C23B 108.3(2) . . ?
N7B C24B C25B 122.5(2) . . ?
C23B C24B C25B 129.1(2) . . ?
N8A C25A C24A 112.84(19) . . ?
N8A C25A H25A 109.0 . . ?
N8A C25A H25B 109.0 . . ?
C24A C25A H25A 109.0 . . ?
C24A C25A H25B 109.0 . . ?
H25A C25A H25B 107.8 . . ?
N8B C25B C24B 110.78(19) . . ?
N8B C25B H25C 109.5 . . ?
N8B C25B H25D 109.5 . . ?
C24B C25B H25C 109.5 . . ?
C24B C25B H25D 109.5 . . ?
H25C C25B H25D 108.1 . . ?
O2A C26A N8A 123.0(2) . . ?
O2A C26A C2A 120.3(2) . . ?
N8A C26A C2A 116.74(19) . . ?
O2B C26B N8B 123.5(2) . . ?
O2B C26B C2B 119.5(2) . . ?
N8B C26B C2B 116.98(19) . . ?

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
N1A H1A O2A 0.88 2.07 2.901(3) 156.3 2_656
N1B H1B O2B 0.88 2.11 2.934(3) 155.8 2_765
N8A H8A O1A 0.88 2.06 2.893(3) 156.5 2_756
N8B H8B O1B 0.88 2.03 2.871(2) 160.1 2_665
C1A H1AA O1A 0.95 2.58 3.392(3) 143.7 2_756
C15A H15B N6B 0.99 2.48 3.361(4) 147.7 1_655
C15A H15B N7B 0.99 2.47 3.415(4) 160.5 1_655
C23A H23A O1A 0.95 2.44 3.248(3) 142.4 2_756
C25B H25C N6A 0.99 2.52 3.491(3) 166.6 2_666


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
N1A C12A C13A N2A -73.0(3) . . . . ?
N1A C12A C13A C14A 105.1(3) . . . . ?
N1B C12B C13B N2B -102.3(3) . . . . ?
N1B C12B C13B C14B 79.8(3) . . . . ?
N2A N3A N4A C14A 0.2(3) . . . . ?
N2A N3A N4A C15A -177.1(2) . . . . ?
N2A C13A C14A N4A -0.5(3) . . . . ?
N2B N3B N4B C14B 0.4(3) . . . . ?
N2B N3B N4B C15B 178.9(2) . . . . ?
N2B C13B C14B N4B 0.5(3) . . . . ?
N3A N2A C13A C12A 179.2(2) . . . . ?
N3A N2A C13A C14A 0.7(3) . . . . ?
N3A N4A C14A C13A 0.2(3) . . . . ?
N3A N4A C15A C16A 95.8(3) . . . . ?
N3B N2B C13B C12B -178.6(2) . . . . ?
N3B N2B C13B C14B -0.3(3) . . . . ?
N3B N4B C14B C13B -0.6(3) . . . . ?
N3B N4B C15B C16B 109.1(3) . . . . ?
N4A C15A C16A C17A 76.1(3) . . . . ?
N4A C15A C16A C21A -102.6(3) . . . . ?
N4B C15B C16B C17B 84.2(3) . . . . ?
N4B C15B C16B C21B -95.7(3) . . . . ?
N5A N6A N7A C24A -0.4(3) . . . . ?
N5A C23A C24A N7A 0.1(3) . . . . ?
N5A C23A C24A C25A -178.0(2) . . . . ?
N5B N6B N7B C24B -0.2(3) . . . . ?
N5B C23B C24B N7B 0.4(3) . . . . ?
N5B C23B C24B C25B 177.4(2) . . . . ?
N6A N5A C22A C19A -119.7(3) . . . . ?
N6A N5A C23A C24A -0.4(3) . . . . ?
N6A N7A C24A C23A 0.1(3) . . . . ?
N6A N7A C24A C25A 178.4(2) . . . . ?
N6B N5B C22B C19B 120.7(3) . . . . ?
N6B N5B C23B C24B -0.6(3) . . . . ?
N6B N7B C24B C23B -0.1(3) . . . . ?
N6B N7B C24B C25B -177.3(2) . . . . ?
N7A C24A C25A N8A 131.9(2) . . . . ?
N7B C24B C25B N8B -123.4(2) . . . . ?
C1A C2A C3A C4A -0.9(3) . . . . ?
C1A C2A C26A O2A 146.4(2) . . . . ?
C1A C2A C26A N8A -33.0(3) . . . . ?
C1A C6A C11A O1A 43.9(3) . . . . ?
C1A C6A C11A N1A -134.6(2) . . . . ?
C1B C2B C3B C4B -1.3(3) . . . . ?
C1B C2B C26B O2B 146.3(2) . . . . ?
C1B C2B C26B N8B -32.0(3) . . . . ?
C1B C6B C11B O1B 44.7(3) . . . . ?
C1B C6B C11B N1B -133.1(2) . . . . ?
C2A C1A C6A C5A -5.4(3) . . . . ?
C2A C1A C6A C11A 172.0(2) . . . . ?
C2A C3A C4A C5A -5.3(3) . . . . ?
C2A C3A C4A C7A 175.0(2) . . . . ?
C2B C1B C6B C5B -6.5(3) . . . . ?
C2B C1B C6B C11B 172.8(2) . . . . ?
C2B C3B C4B C5B -5.3(3) . . . . ?
C2B C3B C4B C7B 175.9(2) . . . . ?
C3A C2A C26A O2A -28.7(3) . . . . ?
C3A C2A C26A N8A 151.9(2) . . . . ?
C3A C4A C5A C6A 6.1(3) . . . . ?
C3A C4A C7A C8A 62.2(3) . . . . ?
C3A C4A C7A C9A -59.0(3) . . . . ?
C3A C4A C7A C10A -178.6(2) . . . . ?
C3B C2B C26B O2B -30.9(3) . . . . ?
C3B C2B C26B N8B 150.9(2) . . . . ?
C3B C4B C5B C6B 6.1(3) . . . . ?
C3B C4B C7B C8B -39.5(3) . . . . ?
C3B C4B C7B C9B 78.9(3) . . . . ?
C3B C4B C7B C10B -160.1(2) . . . . ?
C4A C5A C6A C1A -0.8(3) . . . . ?
C4A C5A C6A C11A -178.2(2) . . . . ?
C4B C5B C6B C1B -0.3(3) . . . . ?
C4B C5B C6B C11B -179.6(2) . . . . ?
C5A C4A C7A C8A -117.6(2) . . . . ?
C5A C4A C7A C9A 121.2(2) . . . . ?
C5A C4A C7A C10A 1.7(3) . . . . ?
C5A C6A C11A O1A -138.7(2) . . . . ?
C5A C6A C11A N1A 42.8(3) . . . . ?
C5B C4B C7B C8B 141.9(2) . . . . ?
C5B C4B C7B C9B -99.8(3) . . . . ?
C5B C4B C7B C10B 21.2(3) . . . . ?
C5B C6B C11B O1B -136.0(2) . . . . ?
C5B C6B C11B N1B 46.2(3) . . . . ?
C6A C1A C2A C3A 6.2(3) . . . . ?
C6A C1A C2A C26A -168.8(2) . . . . ?
C6B C1B C2B C3B 7.3(3) . . . . ?
C6B C1B C2B C26B -169.9(2) . . . . ?
C7A C4A C5A C6A -174.2(2) . . . . ?
C7B C4B C5B C6B -175.1(2) . . . . ?
C11A N1A C12A C13A -77.7(3) . . . . ?
C11B N1B C12B C13B -71.4(3) . . . . ?
C12A N1A C11A O1A -5.5(4) . . . . ?
C12A N1A C11A C6A 173.0(2) . . . . ?
C12A C13A C14A N4A -178.8(2) . . . . ?
C12B N1B C11B O1B -2.2(4) . . . . ?
C12B N1B C11B C6B 175.6(2) . . . . ?
C12B C13B C14B N4B 178.7(2) . . . . ?
C13A N2A N3A N4A -0.6(3) . . . . ?
C13B N2B N3B N4B -0.1(3) . . . . ?
C14A N4A C15A C16A -81.0(3) . . . . ?
C14B N4B C15B C16B -72.9(4) . . . . ?
C15A N4A C14A C13A 177.2(2) . . . . ?
C15A C16A C17A C18A -177.7(2) . . . . ?
C15A C16A C21A C20A 177.6(2) . . . . ?
C15B N4B C14B C13B -178.8(2) . . . . ?
C15B C16B C17B C18B -179.8(2) . . . . ?
C15B C16B C21B C20B 179.7(2) . . . . ?
C16A C17A C18A C19A 0.5(4) . . . . ?
C16B C17B C18B C19B 0.2(4) . . . . ?
C17A C16A C21A C20A -1.1(4) . . . . ?
C17A C18A C19A C20A -1.9(4) . . . . ?
C17A C18A C19A C22A 178.6(2) . . . . ?
C17B C16B C21B C20B -0.2(4) . . . . ?
C17B C18B C19B C20B -0.4(4) . . . . ?
C17B C18B C19B C22B -179.8(3) . . . . ?
C18A C19A C20A C21A 1.8(4) . . . . ?
C18A C19A C22A N5A -86.1(3) . . . . ?
C18B C19B C20B C21B 0.3(4) . . . . ?
C18B C19B C22B N5B -49.2(4) . . . . ?
C19A C20A C21A C16A -0.3(4) . . . . ?
C19B C20B C21B C16B -0.1(4) . . . . ?
C20A C19A C22A N5A 94.4(3) . . . . ?
C20B C19B C22B N5B 131.3(3) . . . . ?
C21A C16A C17A C18A 1.0(4) . . . . ?
C21B C16B C17B C18B 0.1(4) . . . . ?
C22A N5A N6A N7A -178.7(2) . . . . ?
C22A N5A C23A C24A 178.7(3) . . . . ?
C22A C19A C20A C21A -178.7(2) . . . . ?
C22B N5B N6B N7B -179.8(2) . . . . ?
C22B N5B C23B C24B 179.8(2) . . . . ?
C22B C19B C20B C21B 179.8(2) . . . . ?
C23A N5A N6A N7A 0.5(3) . . . . ?
C23A N5A C22A C19A 61.3(4) . . . . ?
C23A C24A C25A N8A -50.3(4) . . . . ?
C23B N5B N6B N7B 0.5(3) . . . . ?
C23B N5B C22B C19B -59.7(4) . . . . ?
C23B C24B C25B N8B 60.0(3) . . . . ?
C25A N8A C26A O2A -6.7(3) . . . . ?
C25A N8A C26A C2A 172.7(2) . . . . ?
C25B N8B C26B O2B -2.3(4) . . . . ?
C25B N8B C26B C2B 175.9(2) . . . . ?
C26A N8A C25A C24A -107.6(2) . . . . ?
C26A C2A C3A C4A 174.3(2) . . . . ?
C26B N8B C25B C24B -132.2(2) . . . . ?
C26B C2B C3B C4B 175.9(2) . . . . ?

