# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Song Ti'
_publ_contact_author_email       wangnan83@mail.nankai.edu.cn
_publ_author_name                'Peng Cheng'

data_p110410h
_database_code_depnum_ccdc_archive 'CCDC 848257'
#TrackingRef '- 1 and 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H56 Cd Cl2 N18 O12'
_chemical_formula_weight         1332.47

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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'

_cell_length_a                   10.6908(3)
_cell_length_b                   10.6908(3)
_cell_length_c                   92.650(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     9170.6(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5132
_cell_measurement_theta_min      2.4542
_cell_measurement_theta_max      29.1558

_exptl_crystal_description       polyhedral
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4104
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10566
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -109
_diffrn_reflns_limit_l_max       109
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1809
_reflns_number_gt                1531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
(compiled Sep 15 2009,11:49:04)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

It should be noted C3 C4 C5 C6 C7 C8 and C9 of btpe were treated by split and these atoms were refined nisotropically with application of restrains on bond distence and thermal parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+20.7718P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1809
_refine_ls_number_parameters     203
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1610
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.0000 1.0000 0.0430(3) Uani 1 6 d S . .
C1 C 0.2284(4) 0.2283(5) 0.97611(4) 0.0551(10) Uani 1 1 d . . .
H1 H 0.1734 0.2732 0.9752 0.066 Uiso 1 1 calc R . .
C2 C 0.3846(6) 0.1673(6) 0.97265(6) 0.0770(15) Uani 1 1 d . . .
H2 H 0.4615 0.1606 0.9688 0.092 Uiso 1 1 calc R . .
C3B C 0.4009(15) 0.3686(17) 0.9566(2) 0.046(3) Uani 0.62(3) 1 d PDU . 2
C4B C 0.4344(17) 0.506(2) 0.9587(3) 0.066(4) Uani 0.62(3) 1 d PDU . 2
H4B H 0.4207 0.5347 0.9678 0.079 Uiso 0.62(3) 1 calc PR . 2
C5B C 0.4879(15) 0.6027(13) 0.94784(15) 0.074(3) Uani 0.62(3) 1 d PDU . 2
H5B H 0.5103 0.6972 0.9497 0.089 Uiso 0.62(3) 1 calc PR . 2
C6B C 0.5106(15) 0.5694(10) 0.93437(12) 0.073(3) Uani 0.62(3) 1 d PDU . 2
C7B C 0.4730(16) 0.4229(13) 0.93168(13) 0.078(3) Uani 0.62(3) 1 d PDU . 2
H7B H 0.4873 0.3960 0.9226 0.094 Uiso 0.62(3) 1 calc PR . 2
C8B C 0.4143(16) 0.3191(14) 0.94277(15) 0.067(3) Uani 0.62(3) 1 d PDU . 2
H8B H 0.3858 0.2226 0.9411 0.080 Uiso 0.62(3) 1 calc PR . 2
C9B C 0.5637(16) 0.6856(12) 0.92276(10) 0.111(5) Uani 0.601(18) 1 d PDU . 2
H9BA H 0.5176 0.7428 0.9244 0.134 Uiso 0.601(18) 1 calc PR . 2
H9BB H 0.6666 0.7491 0.9242 0.134 Uiso 0.601(18) 1 calc PR . 2
Cl1 Cl 1.0000 1.0000 0.94398(2) 0.0591(5) Uani 1 3 d S . .
N1 N 0.2025(4) 0.1269(4) 0.98525(3) 0.0537(9) Uani 1 1 d . . .
N2 N 0.3037(5) 0.0869(5) 0.98310(5) 0.0760(12) Uani 1 1 d . . .
N3 N 0.3454(3) 0.2605(3) 0.96803(3) 0.0511(8) Uani 1 1 d . . .
O1 O 0.8655(4) 0.8868(4) 0.94930(4) 0.0937(12) Uani 1 1 d . . .
O2 O 1.0000 1.0000 0.92881(8) 0.125(4) Uani 1 3 d S . .
C9 C 0.6332(14) 0.6439(15) 0.92088(12) 0.071(5) Uani 0.399(18) 1 d PU . 1
H9A H 0.6603 0.7299 0.9266 0.085 Uiso 0.399(18) 1 calc PR . 1
H9B H 0.7184 0.6338 0.9214 0.085 Uiso 0.399(18) 1 calc PR . 1
C6A C 0.5531(17) 0.5370(19) 0.93339(16) 0.060(5) Uani 0.38(3) 1 d PDU . 1
C7A C 0.516(2) 0.400(2) 0.9326(2) 0.070(5) Uani 0.38(3) 1 d PDU . 1
H7A H 0.5321 0.3632 0.9241 0.084 Uiso 0.38(3) 1 calc PR . 1
C8A C 0.452(2) 0.311(2) 0.9445(2) 0.063(5) Uani 0.38(3) 1 d PDU . 1
H8A H 0.4339 0.2163 0.9439 0.075 Uiso 0.38(3) 1 calc PR . 1
C3A C 0.415(3) 0.348(3) 0.9561(4) 0.045(6) Uani 0.38(3) 1 d PDU . 1
C5A C 0.527(2) 0.592(2) 0.9458(2) 0.065(5) Uani 0.38(3) 1 d PDU . 1
H5A H 0.5561 0.6895 0.9465 0.078 Uiso 0.38(3) 1 calc PR . 1
C4A C 0.454(3) 0.495(4) 0.9577(4) 0.059(7) Uani 0.38(3) 1 d PDU . 1
H4A H 0.4335 0.5282 0.9661 0.071 Uiso 0.38(3) 1 calc PR . 1
O3 O 0.4345(18) 0.9302(18) 0.99825(18) 0.171(5) Uani 0.50 1 d PU . .
O4 O 0.6667 0.3333 0.0051(4) 0.258(19) Uani 0.50 3 d SP . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0528(4) 0.0528(4) 0.0233(4) 0.000 0.000 0.02642(18)
C1 0.052(2) 0.068(2) 0.046(2) 0.0057(19) 0.0054(18) 0.030(2)
C2 0.074(3) 0.080(3) 0.092(4) 0.029(3) 0.032(3) 0.050(3)
C3B 0.045(4) 0.046(5) 0.047(4) 0.008(3) 0.010(3) 0.023(4)
C4B 0.071(6) 0.061(5) 0.065(6) 0.006(4) 0.004(4) 0.033(4)
C5B 0.079(5) 0.066(4) 0.080(5) 0.011(3) 0.009(4) 0.038(4)
C6B 0.082(5) 0.064(4) 0.076(5) 0.016(3) 0.011(4) 0.039(3)
C7B 0.080(5) 0.087(5) 0.061(4) 0.010(4) 0.020(4) 0.038(4)
C8B 0.067(5) 0.069(4) 0.059(5) 0.007(3) 0.011(4) 0.030(4)
C9B 0.122(6) 0.103(6) 0.109(6) -0.002(4) 0.015(4) 0.056(4)
Cl1 0.0674(7) 0.0674(7) 0.0427(10) 0.000 0.000 0.0337(4)
N1 0.058(2) 0.061(2) 0.0380(16) 0.0066(15) 0.0087(15) 0.0265(17)
N2 0.079(3) 0.078(3) 0.081(3) 0.029(2) 0.023(2) 0.047(2)
N3 0.0478(17) 0.0535(17) 0.0463(16) 0.0065(14) 0.0079(14) 0.0211(15)
O1 0.078(2) 0.087(2) 0.100(3) 0.005(2) 0.015(2) 0.029(2)
O2 0.165(6) 0.165(6) 0.045(4) 0.000 0.000 0.082(3)
C9 0.064(6) 0.081(6) 0.064(6) 0.021(4) 0.001(4) 0.034(4)
C6A 0.052(6) 0.067(7) 0.058(6) 0.014(4) 0.001(4) 0.029(4)
C7A 0.070(6) 0.075(6) 0.065(6) 0.014(4) 0.010(5) 0.036(4)
C8A 0.060(6) 0.068(6) 0.056(6) 0.008(4) 0.009(5) 0.029(5)
C3A 0.044(7) 0.046(7) 0.050(7) 0.007(4) 0.005(4) 0.025(5)
C5A 0.064(6) 0.060(6) 0.072(7) 0.014(4) 0.003(5) 0.033(5)
C4A 0.060(7) 0.060(8) 0.058(8) 0.004(4) 0.002(5) 0.030(5)
O3 0.199(10) 0.188(10) 0.177(9) 0.038(7) 0.006(7) 0.135(8)
O4 0.28(3) 0.28(3) 0.22(3) 0.000 0.000 0.139(15)

_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
Cd1 N1 2.336(3) 21_557 ?
Cd1 N1 2.336(4) 19_557 ?
Cd1 N1 2.336(3) 20_557 ?
Cd1 N1 2.336(4) . ?
Cd1 N1 2.336(3) 3 ?
Cd1 N1 2.336(3) 2 ?
C1 N1 1.292(5) . ?
C1 N3 1.346(5) . ?
C1 H1 0.9300 . ?
C2 N2 1.296(6) . ?
C2 N3 1.330(6) . ?
C2 H2 0.9300 . ?
C3B C4B 1.34(3) . ?
C3B C8B 1.42(2) . ?
C3B N3 1.460(19) . ?
C4B C5B 1.35(3) . ?
C4B H4B 0.9300 . ?
C5B C6B 1.353(18) . ?
C5B H5B 0.9300 . ?
C6B C7B 1.431(17) . ?
C6B C9B 1.522(9) . ?
C7B C8B 1.409(17) . ?
C7B H7B 0.9300 . ?
C8B H8B 0.9300 . ?
C9B C9B 1.182(19) 10_566 ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
Cl1 O2 1.406(7) . ?
Cl1 O1 1.426(4) 3_675 ?
Cl1 O1 1.426(4) 2_765 ?
Cl1 O1 1.426(4) . ?
N1 N2 1.362(5) . ?
N3 C3A 1.40(4) . ?
C9 C9 0.887(19) 10_566 ?
C9 C6A 1.551(17) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C6A C7A 1.31(3) . ?
C6A C5A 1.38(3) . ?
C7A C8A 1.40(3) . ?
C7A H7A 0.9300 . ?
C8A C3A 1.27(4) . ?
C8A H8A 0.9300 . ?
C3A C4A 1.42(4) . ?
C5A C4A 1.45(4) . ?
C5A H5A 0.9300 . ?
C4A H4A 0.9300 . ?
O3 O3 1.48(4) 19_677 ?

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
N1 Cd1 N1 89.24(12) 21_557 19_557 ?
N1 Cd1 N1 89.24(12) 21_557 20_557 ?
N1 Cd1 N1 89.24(12) 19_557 20_557 ?
N1 Cd1 N1 90.76(12) 21_557 . ?
N1 Cd1 N1 180.00(12) 19_557 . ?
N1 Cd1 N1 90.76(12) 20_557 . ?
N1 Cd1 N1 180.000(4) 21_557 3 ?
N1 Cd1 N1 90.76(13) 19_557 3 ?
N1 Cd1 N1 90.76(12) 20_557 3 ?
N1 Cd1 N1 89.24(12) . 3 ?
N1 Cd1 N1 90.76(12) 21_557 2 ?
N1 Cd1 N1 90.76(12) 19_557 2 ?
N1 Cd1 N1 180.00(12) 20_557 2 ?
N1 Cd1 N1 89.24(12) . 2 ?
N1 Cd1 N1 89.24(12) 3 2 ?
N1 C1 N3 111.2(4) . . ?
N1 C1 H1 124.4 . . ?
N3 C1 H1 124.4 . . ?
N2 C2 N3 112.4(4) . . ?
N2 C2 H2 123.8 . . ?
N3 C2 H2 123.8 . . ?
C4B C3B C8B 121.6(18) . . ?
C4B C3B N3 122.5(17) . . ?
C8B C3B N3 116.0(12) . . ?
C3B C4B C5B 120(2) . . ?
C3B C4B H4B 119.9 . . ?
C5B C4B H4B 119.9 . . ?
C4B C5B C6B 123.4(13) . . ?
C4B C5B H5B 118.3 . . ?
C6B C5B H5B 118.3 . . ?
C5B C6B C7B 117.4(9) . . ?
C5B C6B C9B 118.7(10) . . ?
C7B C6B C9B 123.8(11) . . ?
C8B C7B C6B 120.4(11) . . ?
C8B C7B H7B 119.8 . . ?
C6B C7B H7B 119.8 . . ?
C7B C8B C3B 116.8(12) . . ?
C7B C8B H8B 121.6 . . ?
C3B C8B H8B 121.6 . . ?
C9B C9B C6B 117.7(14) 10_566 . ?
C9B C9B H9BA 107.9 10_566 . ?
C6B C9B H9BA 107.9 . . ?
C9B C9B H9BB 107.9 10_566 . ?
C6B C9B H9BB 107.9 . . ?
H9BA C9B H9BB 107.2 . . ?
O2 Cl1 O1 110.19(19) . 3_675 ?
O2 Cl1 O1 110.19(19) . 2_765 ?
O1 Cl1 O1 108.7(2) 3_675 2_765 ?
O2 Cl1 O1 110.19(19) . . ?
O1 Cl1 O1 108.75(19) 3_675 . ?
O1 Cl1 O1 108.75(19) 2_765 . ?
C1 N1 N2 107.2(3) . . ?
C1 N1 Cd1 128.2(3) . . ?
N2 N1 Cd1 123.7(3) . . ?
C2 N2 N1 105.9(4) . . ?
C2 N3 C1 103.3(3) . . ?
C2 N3 C3A 119.5(11) . . ?
C1 N3 C3A 136.6(11) . . ?
C2 N3 C3B 132.2(8) . . ?
C1 N3 C3B 124.4(7) . . ?
C3A N3 C3B 12.9(15) . . ?
C9 C9 C6A 164(2) 10_566 . ?
C9 C9 H9A 95.0 10_566 . ?
C6A C9 H9A 95.0 . . ?
C9 C9 H9B 95.0 10_566 . ?
C6A C9 H9B 95.0 . . ?
H9A C9 H9B 103.2 . . ?
C7A C6A C5A 120.6(16) . . ?
C7A C6A C9 121.8(17) . . ?
C5A C6A C9 117.5(16) . . ?
C6A C7A C8A 119.3(19) . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A H7A 120.4 . . ?
C3A C8A C7A 125(2) . . ?
C3A C8A H8A 117.5 . . ?
C7A C8A H8A 117.5 . . ?
C8A C3A N3 127(2) . . ?
C8A C3A C4A 118(3) . . ?
N3 C3A C4A 115(3) . . ?
C6A C5A C4A 119(2) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C3A C4A C5A 118(3) . . ?
C3A C4A H4A 121.0 . . ?
C5A C4A H4A 121.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.093

# Attachment '2.cif'

data_p110619c
_database_code_depnum_ccdc_archive 'CCDC 848258'
#TrackingRef '- 1 and 2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H23.50 Cd N6 O6'
_chemical_formula_weight         628.42

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c

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

_cell_length_a                   15.2257(4)
_cell_length_b                   9.4717(3)
_cell_length_c                   21.6848(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.913(2)
_cell_angle_gamma                90.00
_cell_volume                     2564.40(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       sheet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1270
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84448
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9735
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4526
_reflns_number_gt                3916
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
ISOR 0.01 0.02 C12 C11 C16 C15 C14 C13
DELU C15 C16 C11 C12 C13 C14
It should be noted C11 C12 C13 C14 C15 C16 in btpe were treated by
disorder and these atoms were refined anisotropically with application
of restrains on thermal parameters.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+2.2192P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4526
_refine_ls_number_parameters     354
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0830
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.208710(17) 1.07203(3) 0.091228(12) 0.02987(10) Uani 1 1 d . . .
O1 O 0.47287(19) 1.0743(3) 0.15482(13) 0.0400(6) Uani 1 1 d . . .
O2 O 0.31014(18) 1.0606(3) 0.04732(13) 0.0452(7) Uani 1 1 d . . .
O3 O 0.23787(19) 1.1389(4) 0.24851(13) 0.0591(9) Uani 1 1 d . . .
O4 O 0.09963(17) 1.1081(3) 0.13036(12) 0.0396(6) Uani 1 1 d . . .
O6 O 0.0993(2) 0.8963(3) 0.00184(13) 0.0489(7) Uani 1 1 d . . .
H6A H 0.1089 0.8179 0.0243 0.073 Uiso 1 1 d R . .
H6B H 0.0336 0.9205 -0.0214 0.073 Uiso 1 1 d R . .
O5 O 0.3439(2) 1.2097(3) 0.18677(14) 0.0477(7) Uani 1 1 d . . .
H5A H 0.4042 1.1877 0.1939 0.072 Uiso 1 1 d R . .
H5B H 0.3313 1.2982 0.1750 0.072 Uiso 1 1 d R . .
N1 N 0.2750(2) 0.8579(3) 0.15886(16) 0.0397(7) Uani 1 1 d . . .
N2 N 0.2351(2) 0.7282(4) 0.12509(17) 0.0479(8) Uani 1 1 d . . .
N3 N 0.3718(2) 0.6947(3) 0.24183(15) 0.0390(7) Uani 1 1 d . . .
N4 N 1.1045(2) 0.2316(3) 0.99487(16) 0.0404(7) Uani 1 1 d . . .
N5 N 1.0841(3) 0.3634(4) 1.00705(18) 0.0683(12) Uani 1 1 d . . .
N6 N 0.9969(2) 0.3315(3) 0.88566(16) 0.0433(8) Uani 1 1 d . . .
C1 C 0.3555(3) 0.8344(4) 0.22795(19) 0.0408(9) Uani 1 1 d . . .
H1 H 0.3963 0.9046 0.2630 0.049 Uiso 1 1 calc R . .
C2 C 0.2938(3) 0.6335(4) 0.1755(2) 0.0504(10) Uani 1 1 d . . .
H2 H 0.2840 0.5366 0.1675 0.060 Uiso 1 1 calc R . .
C3 C 0.4530(3) 0.6286(4) 0.31192(19) 0.0420(9) Uani 1 1 d . . .
C4 C 0.5224(4) 0.7102(5) 0.3711(2) 0.0755(16) Uani 1 1 d . . .
H4 H 0.5170 0.8080 0.3667 0.091 Uiso 1 1 calc R . .
C5 C 0.6020(4) 0.6490(6) 0.4387(2) 0.0817(17) Uani 1 1 d . . .
H5 H 0.6485 0.7074 0.4791 0.098 Uiso 1 1 calc R . .
C6 C 0.6144(4) 0.5097(5) 0.4479(2) 0.0653(13) Uani 1 1 d . . .
C7 C 0.5427(6) 0.4295(5) 0.3877(3) 0.115(3) Uani 1 1 d . . .
H7 H 0.5474 0.3318 0.3927 0.139 Uiso 1 1 calc R . .
C8 C 0.4623(5) 0.4879(5) 0.3187(3) 0.093(2) Uani 1 1 d . . .
H8 H 0.4157 0.4300 0.2780 0.112 Uiso 1 1 calc R . .
C9 C 0.7038(5) 0.4472(6) 0.5247(3) 0.0860(18) Uani 1 1 d . . .
H9A H 0.7264 0.3570 0.5171 0.103 Uiso 1 1 calc R . .
H9B H 0.7651 0.5101 0.5493 0.103 Uiso 1 1 calc R . .
C10 C 0.6661(5) 0.4281(6) 0.5724(3) 0.0879(18) Uani 1 1 d . . .
H10A H 0.6160 0.3498 0.5535 0.105 Uiso 1 1 calc R . .
H10B H 0.6284 0.5124 0.5704 0.105 Uiso 1 1 calc R . .
C11 C 0.7602(4) 0.3983(6) 0.6553(3) 0.0778(16) Uani 1 1 d U . .
C12 C 0.7943(4) 0.2684(6) 0.6832(2) 0.0789(16) Uani 1 1 d U . .
H12 H 0.7654 0.1916 0.6507 0.095 Uiso 1 1 calc R . .
C13 C 0.8709(4) 0.2447(5) 0.7587(2) 0.0677(14) Uani 1 1 d U . .
H13 H 0.8878 0.1527 0.7769 0.081 Uiso 1 1 calc R . .
C14 C 0.9213(3) 0.3534(4) 0.8060(2) 0.0494(10) Uani 1 1 d U . .
C15 C 0.8928(6) 0.4864(6) 0.7793(3) 0.133(3) Uani 1 1 d U . .
H15 H 0.9274 0.5632 0.8110 0.159 Uiso 1 1 calc R . .
C16 C 0.8103(6) 0.5074(7) 0.7032(3) 0.140(3) Uani 1 1 d U . .
H16 H 0.7897 0.5991 0.6852 0.168 Uiso 1 1 calc R . .
C17 C 1.0517(3) 0.2142(4) 0.9224(2) 0.0487(10) Uani 1 1 d . . .
H17 H 1.0519 0.1316 0.8993 0.058 Uiso 1 1 calc R . .
C18 C 1.0205(4) 0.4203(5) 0.9406(2) 0.0742(16) Uani 1 1 d . . .
H18 H 0.9947 0.5122 0.9327 0.089 Uiso 1 1 calc R . .
C19 C 0.4110(3) 1.0575(4) 0.08538(18) 0.0308(8) Uani 1 1 d . . .
C20 C 0.4577(2) 1.0292(4) 0.04122(17) 0.0287(7) Uani 1 1 d . . .
C21 C 0.5668(3) 1.0426(4) 0.07436(18) 0.0352(8) Uani 1 1 d . . .
H21 H 0.6122 1.0712 0.1242 0.042 Uiso 1 1 calc R . .
C22 C 0.3920(2) 0.9866(4) -0.03314(18) 0.0359(8) Uani 1 1 d . . .
H22 H 0.3188 0.9775 -0.0558 0.043 Uiso 1 1 calc R . .
C26 C 0.1411(2) 1.1278(4) 0.19992(17) 0.0313(8) Uani 1 1 d . . .
C23 C -0.0447(2) 1.1325(4) 0.17371(17) 0.0337(8) Uani 1 1 d . . .
H23 H -0.0755 1.1317 0.1223 0.040 Uiso 1 1 calc R . .
C24 C 0.1090(3) 1.1339(4) 0.30067(17) 0.0343(8) Uani 1 1 d . . .
H24 H 0.1830 1.1361 0.3353 0.041 Uiso 1 1 calc R . .
C25 C 0.0662(2) 1.1322(4) 0.22445(17) 0.0279(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.02397(15) 0.04477(18) 0.02452(15) 0.00614(10) 0.01601(12) 0.00614(10)
O1 0.0353(13) 0.0623(18) 0.0253(12) -0.0002(11) 0.0191(11) 0.0060(12)
O2 0.0268(13) 0.083(2) 0.0329(13) 0.0011(13) 0.0211(11) 0.0060(12)
O3 0.0270(14) 0.125(3) 0.0272(13) 0.0036(15) 0.0164(12) 0.0015(15)
O4 0.0282(12) 0.0733(19) 0.0229(12) 0.0002(12) 0.0179(10) 0.0049(12)
O6 0.0348(14) 0.0623(19) 0.0312(14) 0.0043(12) 0.0081(11) -0.0009(12)
O5 0.0507(16) 0.0541(18) 0.0459(15) -0.0109(13) 0.0321(13) -0.0102(13)
N1 0.0370(17) 0.0387(18) 0.0313(16) 0.0055(14) 0.0123(14) 0.0044(14)
N2 0.0467(19) 0.045(2) 0.0330(17) 0.0028(15) 0.0117(15) 0.0026(16)
N3 0.0434(17) 0.0344(18) 0.0271(15) 0.0043(13) 0.0130(13) 0.0059(14)
N4 0.0400(17) 0.049(2) 0.0335(16) 0.0105(14) 0.0218(14) 0.0111(15)
N5 0.089(3) 0.066(3) 0.0365(19) 0.0049(18) 0.028(2) 0.032(2)
N6 0.0489(19) 0.0438(19) 0.0309(16) 0.0081(15) 0.0193(15) 0.0071(15)
C1 0.042(2) 0.036(2) 0.0290(19) 0.0012(16) 0.0117(17) 0.0054(17)
C2 0.057(3) 0.038(2) 0.037(2) -0.0003(18) 0.015(2) -0.003(2)
C3 0.049(2) 0.040(2) 0.0271(18) 0.0075(17) 0.0160(17) 0.0115(18)
C4 0.087(3) 0.038(3) 0.044(3) 0.007(2) 0.004(2) 0.005(2)
C5 0.086(4) 0.061(3) 0.039(2) 0.009(2) 0.001(2) 0.008(3)
C6 0.078(3) 0.063(3) 0.039(2) 0.015(2) 0.024(2) 0.031(3)
C7 0.181(7) 0.039(3) 0.053(3) 0.013(2) 0.025(4) 0.038(4)
C8 0.131(5) 0.036(3) 0.041(3) 0.001(2) 0.007(3) 0.012(3)
C9 0.096(4) 0.096(5) 0.058(3) 0.021(3) 0.039(3) 0.040(3)
C10 0.087(4) 0.105(5) 0.053(3) 0.020(3) 0.030(3) 0.007(3)
C11 0.091(4) 0.071(3) 0.039(2) 0.015(2) 0.018(2) -0.005(3)
C12 0.092(4) 0.064(3) 0.037(2) 0.000(2) 0.012(2) 0.007(3)
C13 0.086(3) 0.045(3) 0.041(2) 0.0092(19) 0.019(2) 0.013(2)
C14 0.057(2) 0.044(2) 0.0319(19) 0.0127(17) 0.0166(18) 0.0010(19)
C15 0.177(6) 0.053(3) 0.054(3) 0.015(3) -0.002(3) -0.021(4)
C16 0.179(6) 0.060(3) 0.064(3) 0.031(3) 0.001(3) -0.010(4)
C17 0.058(2) 0.043(2) 0.035(2) 0.0098(18) 0.0207(19) 0.008(2)
C18 0.106(4) 0.055(3) 0.043(3) 0.013(2) 0.031(3) 0.040(3)
C19 0.0307(19) 0.039(2) 0.0291(18) 0.0031(15) 0.0208(16) 0.0046(15)
C20 0.0255(16) 0.039(2) 0.0266(16) 0.0015(14) 0.0176(14) 0.0011(14)
C21 0.0262(17) 0.057(2) 0.0204(16) -0.0054(15) 0.0121(14) -0.0031(16)
C22 0.0191(16) 0.060(2) 0.0278(17) -0.0028(17) 0.0131(14) -0.0025(16)
C26 0.0290(18) 0.045(2) 0.0237(17) 0.0064(15) 0.0175(15) 0.0081(15)
C23 0.0286(17) 0.055(2) 0.0191(15) -0.0007(16) 0.0145(14) 0.0020(16)
C24 0.0231(16) 0.055(2) 0.0237(16) 0.0041(16) 0.0128(14) 0.0014(16)
C25 0.0287(17) 0.0346(19) 0.0258(16) 0.0031(14) 0.0188(14) 0.0043(14)

_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
Cd1 O2 2.233(2) . ?
Cd1 O4 2.282(2) . ?
Cd1 O5 2.312(2) . ?
Cd1 N4 2.318(3) 1_464 ?
Cd1 N1 2.365(3) . ?
Cd1 O6 2.368(3) . ?
O1 C19 1.248(4) . ?
O2 C19 1.261(4) . ?
O3 C26 1.231(4) . ?
O4 C26 1.272(4) . ?
O6 H6A 0.8537 . ?
O6 H6B 0.8540 . ?
O5 H5A 0.8647 . ?
O5 H5B 0.8651 . ?
N1 C1 1.301(4) . ?
N1 N2 1.380(4) . ?
N2 C2 1.296(5) . ?
N3 C1 1.349(5) . ?
N3 C2 1.364(5) . ?
N3 C3 1.442(4) . ?
N4 C17 1.302(5) . ?
N4 N5 1.348(5) . ?
N4 Cd1 2.318(3) 1_646 ?
N5 C18 1.306(5) . ?
N6 C18 1.329(5) . ?
N6 C17 1.344(5) . ?
N6 C14 1.441(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C8 1.339(6) . ?
C3 C4 1.345(6) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.332(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.357(7) . ?
C6 C9 1.544(6) . ?
C7 C8 1.396(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.452(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.555(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.338(7) . ?
C11 C16 1.349(8) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.341(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.350(7) . ?
C15 C16 1.403(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.508(4) . ?
C20 C22 1.384(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.382(5) 3_675 ?
C21 H21 0.9300 . ?
C22 C21 1.382(5) 3_675 ?
C22 H22 0.9300 . ?
C26 C25 1.510(4) . ?
C23 C24 1.375(4) 2 ?
C23 C25 1.392(4) . ?
C23 H23 0.9300 . ?
C24 C23 1.375(4) 2 ?
C24 C25 1.387(4) . ?
C24 H24 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
O2 Cd1 O4 173.65(10) . . ?
O2 Cd1 O5 86.06(9) . . ?
O4 Cd1 O5 92.66(9) . . ?
O2 Cd1 N4 86.03(10) . 1_464 ?
O4 Cd1 N4 88.24(9) . 1_464 ?
O5 Cd1 N4 103.83(11) . 1_464 ?
O2 Cd1 N1 93.94(10) . . ?
O4 Cd1 N1 92.36(10) . . ?
O5 Cd1 N1 94.75(10) . . ?
N4 Cd1 N1 161.37(11) 1_464 . ?
O2 Cd1 O6 87.20(10) . . ?
O4 Cd1 O6 95.09(9) . . ?
O5 Cd1 O6 168.01(10) . . ?
N4 Cd1 O6 85.57(11) 1_464 . ?
N1 Cd1 O6 75.83(10) . . ?
C19 O2 Cd1 127.1(2) . . ?
C26 O4 Cd1 119.3(2) . . ?
Cd1 O6 H6A 109.5 . . ?
Cd1 O6 H6B 109.3 . . ?
H6A O6 H6B 109.3 . . ?
Cd1 O5 H5A 109.5 . . ?
Cd1 O5 H5B 110.4 . . ?
H5A O5 H5B 108.6 . . ?
C1 N1 N2 107.3(3) . . ?
C1 N1 Cd1 130.3(3) . . ?
N2 N1 Cd1 122.2(2) . . ?
C2 N2 N1 106.7(3) . . ?
C1 N3 C2 104.1(3) . . ?
C1 N3 C3 126.7(3) . . ?
C2 N3 C3 129.2(3) . . ?
C17 N4 N5 107.5(3) . . ?
C17 N4 Cd1 129.5(3) . 1_646 ?
N5 N4 Cd1 122.9(2) . 1_646 ?
C18 N5 N4 105.9(3) . . ?
C18 N6 C17 103.5(3) . . ?
C18 N6 C14 127.2(3) . . ?
C17 N6 C14 129.0(3) . . ?
N1 C1 N3 110.8(3) . . ?
N1 C1 H1 124.6 . . ?
N3 C1 H1 124.6 . . ?
N2 C2 N3 111.1(4) . . ?
N2 C2 H2 124.5 . . ?
N3 C2 H2 124.5 . . ?
C8 C3 C4 119.4(4) . . ?
C8 C3 N3 121.3(4) . . ?
C4 C3 N3 119.2(4) . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C7 116.3(4) . . ?
C5 C6 C9 120.3(5) . . ?
C7 C6 C9 123.4(5) . . ?
C6 C7 C8 122.6(5) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C3 C8 C7 119.0(4) . . ?
C3 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C6 110.6(5) . . ?
C10 C9 H9A 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 111.6(5) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C16 117.0(5) . . ?
C12 C11 C10 123.5(5) . . ?
C16 C11 C10 119.5(5) . . ?
C11 C12 C13 122.1(5) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 N6 121.4(4) . . ?
C15 C14 N6 119.2(4) . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 121.9(6) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
N4 C17 N6 110.8(4) . . ?
N4 C17 H17 124.6 . . ?
N6 C17 H17 124.6 . . ?
N5 C18 N6 112.2(4) . . ?
N5 C18 H18 123.9 . . ?
N6 C18 H18 123.9 . . ?
O1 C19 O2 125.6(3) . . ?
O1 C19 C20 119.0(3) . . ?
O2 C19 C20 115.4(3) . . ?
C22 C20 C21 118.8(3) . . ?
C22 C20 C19 120.2(3) . . ?
C21 C20 C19 121.0(3) . . ?
C22 C21 C20 119.9(3) 3_675 . ?
C22 C21 H21 120.0 3_675 . ?
C20 C21 H21 120.0 . . ?
C21 C22 C20 121.3(3) 3_675 . ?
C21 C22 H22 119.4 3_675 . ?
C20 C22 H22 119.4 . . ?
O3 C26 O4 124.5(3) . . ?
O3 C26 C25 118.1(3) . . ?
O4 C26 C25 117.3(3) . . ?
C24 C23 C25 120.2(3) 2 . ?
C24 C23 H23 119.9 2 . ?
C25 C23 H23 119.9 . . ?
C23 C24 C25 121.6(3) 2 . ?
C23 C24 H24 119.2 2 . ?
C25 C24 H24 119.2 . . ?
C24 C25 C23 118.1(3) . . ?
C24 C25 C26 119.1(3) . . ?
C23 C25 C26 122.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.067