# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003

data_global
_publ_contact_author_name        'Jing Li'
_journal_name_full               Chem.Commun.
_journal_coden_Cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?


loop_
_publ_author_name
_publ_author_address
L.Pan
; Department of Chemistry and Chemical Biology,
Rutgers University,
Piscataway, NJ 08854, USA
;
H.Liu
; Department of Chemical Engineering,
University of Pennsylvania,
Philadelphia, PA 19104, USA
;
S.Kelly
; Department of Chemistry and Chemical Biology,
Rutgers University,
Piscataway, NJ 08854, USA
;
X.Huang
; Department of Chemistry and Chemical Biology,
Rutgers University,
Piscataway, NJ 08854, USA
;
D.H.Olson
; Department of Chemical Engineering,
University of Pennsylvania,
Philadelphia, PA 19104, USA
;
J.Li
; Department of Chemistry and Chemical Biology,
Rutgers University,
Piscataway, NJ 08854, USA
;

_publ_contact_author             'Li Jing'
_publ_contact_author_address     
; Department of Chemistry and Chemical Biology,
Rutgers University,
Piscataway, NJ 08854, USA
;
_publ_contact_author_email       jingli@rutchem.rutgers.edu
_publ_contact_author_fax         +1(732)445-5312
_publ_contact_author_phone       +1(732)445-2774


data_nc3-33a
_database_code_CSD 198079


_audit_creation_method           SHELXL-97

_publ_section_title              
;
Recyclable Porous Material with A Very High Adsorption
Capability: Self Assembly via Structural Transformations
;
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         Co2(bpdc)2(bpy)2].DMF
_chemical_formula_sum            'C51 H39 Co2 N5 O9'
_chemical_formula_weight         983.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclcinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   9.523(2)
_cell_length_b                   20.618(4)
_cell_length_c                   25.874(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.20(3)
_cell_angle_gamma                90.00
_cell_volume                     5050.5(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      5.80
_cell_measurement_theta_max      10.35

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2024
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.997
_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  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  150
_diffrn_standards_decay_%        +-9.0
_diffrn_reflns_number            4734
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1736
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         24.96
_reflns_number_total             4438
_reflns_number_gt                2230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CAD4/PC
_computing_cell_refinement       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Material Studio'
_computing_publication_material  'Windows Word2000'

_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. 
;

_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^)+(0.0000P)^2^+160.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2230
_refine_ls_number_parameters     304
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2393
_refine_ls_R_factor_gt           0.1228
_refine_ls_wR_factor_ref         0.3045
_refine_ls_wR_factor_gt          0.2634
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_restrained_S_all      1.219
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.5947(2) 0.30277(9) 0.95575(6) 0.0310(5) Uani 1 1 d . . .
O1 O 0.3887(9) 0.3477(5) 0.9344(3) 0.047(3) Uani 1 1 d . . .
O2 O 0.5196(10) 0.3194(5) 0.8735(3) 0.049(3) Uani 1 1 d . . .
O3 O 0.5670(9) 0.3107(4) 1.0322(3) 0.034(2) Uani 1 1 d . . .
O4 O 0.7189(10) 0.2364(5) 1.0602(3) 0.049(3) Uani 1 1 d . . .
N1 N 0.6971(13) 0.3963(5) 0.9593(4) 0.041(3) Uani 1 1 d . . .
N2 N 0.9998(12) 0.7078(5) 0.9532(4) 0.041(3) Uani 1 1 d . . .
C1 C 0.4071(17) 0.3415(7) 0.8868(5) 0.044(4) Uani 1 1 d . . .
C2 C 0.2917(16) 0.3596(7) 0.8472(5) 0.040(3) Uani 1 1 d . . .
C3 C 0.1542(19) 0.3644(9) 0.8601(6) 0.063(5) Uani 1 1 d . . .
H3A H 0.1354 0.3601 0.8945 0.075 Uiso 1 1 calc R . .
C4 C 0.0480(17) 0.3754(9) 0.8219(6) 0.063(5) Uani 1 1 d . . .
H4A H -0.0418 0.3809 0.8322 0.076 Uiso 1 1 calc R . .
C5 C 0.0589(17) 0.3792(7) 0.7710(5) 0.045(4) Uani 1 1 d . . .
C6 C 0.1996(18) 0.3763(8) 0.7580(5) 0.056(5) Uani 1 1 d . . .
H6A H 0.2167 0.3818 0.7236 0.068 Uiso 1 1 calc R . .
C7 C 0.3119(17) 0.3653(8) 0.7956(5) 0.056(4) Uani 1 1 d . . .
H7A H 0.4026 0.3617 0.7857 0.068 Uiso 1 1 calc R . .
C8 C 0.6296(14) 0.2787(6) 1.0675(5) 0.030(3) Uani 1 1 d . . .
C9 C 0.5930(15) 0.2869(6) 1.1220(4) 0.032(3) Uani 1 1 d . . .
C10 C 0.6851(15) 0.2686(7) 1.1631(5) 0.044(4) Uani 1 1 d . . .
H10A H 0.7711 0.2503 1.1571 0.052 Uiso 1 1 calc R . .
C11 C 0.6536(16) 0.2765(7) 1.2147(5) 0.044(4) Uani 1 1 d . . .
H11A H 0.7212 0.2679 1.2426 0.053 Uiso 1 1 calc R . .
C12 C 0.5188(15) 0.2975(7) 1.2231(5) 0.042(3) Uani 1 1 d . . .
C13 C 0.4271(16) 0.3137(8) 1.1812(5) 0.052(4) Uani 1 1 d . . .
H13A H 0.3373 0.3282 1.1865 0.062 Uiso 1 1 calc R . .
C14 C 0.4633(17) 0.3092(8) 1.1306(5) 0.054(4) Uani 1 1 d . . .
H14A H 0.3989 0.3216 1.1027 0.065 Uiso 1 1 calc R . .
C15 C 0.666(2) 0.4426(7) 0.9920(7) 0.080(7) Uani 1 1 d . . .
H15A H 0.6012 0.4333 1.0155 0.096 Uiso 1 1 calc R . .
C16 C 0.724(2) 0.5030(8) 0.9927(7) 0.081(7) Uani 1 1 d . . .
H16A H 0.7050 0.5329 1.0180 0.098 Uiso 1 1 calc R . .
C17 C 0.8103(15) 0.5194(6) 0.9561(5) 0.041(4) Uani 1 1 d . . .
C18 C 0.845(2) 0.4711(8) 0.9251(7) 0.086(7) Uani 1 1 d . . .
H18A H 0.9116 0.4786 0.9020 0.103 Uiso 1 1 calc R . .
C19 C 0.784(2) 0.4111(8) 0.9268(7) 0.086(7) Uani 1 1 d . . .
H19A H 0.8067 0.3797 0.9033 0.104 Uiso 1 1 calc R . .
C20 C 0.8718(16) 0.5862(7) 0.9551(5) 0.045(4) Uani 1 1 d . . .
C21 C 0.8352(16) 0.6356(7) 0.9852(6) 0.051(4) Uani 1 1 d . . .
H21A H 0.7678 0.6289 1.0081 0.061 Uiso 1 1 calc R . .
C22 C 0.8958(14) 0.6953(7) 0.9824(6) 0.051(4) Uani 1 1 d . . .
H22A H 0.8630 0.7289 1.0019 0.061 Uiso 1 1 calc R . .
C23 C 1.036(2) 0.6623(8) 0.9235(7) 0.086(7) Uani 1 1 d . . .
H23A H 1.1031 0.6713 0.9008 0.103 Uiso 1 1 calc R . .
C24 C 0.978(2) 0.5994(8) 0.9238(8) 0.090(8) Uani 1 1 d . . .
H24A H 1.0114 0.5669 0.9033 0.107 Uiso 1 1 calc R . .
C25 C 0.387(2) 0.532(3) 0.8074(9) 0.18(3) Uiso 0.50 1 d PD . .
O5 O 0.419(4) 0.522(4) 0.7603(13) 0.17(3) Uiso 0.25 1 d PD . .
N3 N 0.290(3) 0.540(3) 0.8197(10) 0.18(2) Uiso 0.50 1 d PD . .
C26 C 0.293(6) 0.529(4) 0.8771(12) 0.22(3) Uiso 0.50 1 d PD . .
C27 C 0.182(4) 0.556(4) 0.7748(18) 0.21(3) Uiso 0.50 1 d PD . .
O5B O 0.502(4) 0.511(4) 0.834(2) 0.17(3) Uiso 0.25 1 d PD . .

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
Co 0.0419(10) 0.0271(9) 0.0247(8) 0.0008(8) 0.0061(7) -0.0061(10)
O1 0.033(6) 0.077(7) 0.031(5) 0.004(5) -0.001(4) -0.004(5)
O2 0.043(6) 0.062(7) 0.040(5) -0.007(5) -0.002(5) 0.003(5)
O3 0.053(6) 0.031(5) 0.017(4) 0.001(4) -0.003(4) 0.007(5)
O4 0.052(7) 0.056(7) 0.039(5) 0.002(5) 0.012(5) -0.003(6)
N1 0.057(8) 0.033(7) 0.033(6) -0.001(5) 0.011(6) -0.002(6)
N2 0.060(8) 0.021(6) 0.046(6) -0.005(5) 0.017(6) -0.016(5)
C1 0.061(11) 0.033(8) 0.037(8) 0.001(6) -0.002(8) 0.000(7)
C2 0.047(9) 0.035(8) 0.037(8) -0.002(6) 0.002(7) -0.010(7)
C3 0.074(13) 0.079(13) 0.036(8) -0.002(8) 0.009(9) -0.003(10)
C4 0.044(10) 0.104(15) 0.043(9) -0.004(9) 0.005(8) -0.022(10)
C5 0.064(11) 0.040(9) 0.032(8) 0.001(6) 0.003(7) 0.002(8)
C6 0.076(13) 0.070(11) 0.021(7) 0.009(7) -0.005(8) -0.004(9)
C7 0.054(11) 0.074(12) 0.040(9) 0.000(8) 0.000(8) -0.011(9)
C8 0.034(8) 0.027(7) 0.031(7) -0.009(6) 0.014(6) -0.001(6)
C9 0.048(9) 0.027(7) 0.020(6) 0.000(5) 0.007(6) -0.004(6)
C10 0.040(9) 0.045(9) 0.049(9) 0.001(7) 0.017(7) 0.005(7)
C11 0.056(10) 0.056(9) 0.020(6) 0.005(6) 0.000(6) -0.006(8)
C12 0.056(9) 0.042(8) 0.030(7) 0.005(7) 0.014(6) 0.012(8)
C13 0.058(10) 0.069(12) 0.030(7) 0.005(8) 0.016(7) 0.010(9)
C14 0.083(12) 0.054(10) 0.026(7) 0.010(7) 0.007(7) 0.011(10)
C15 0.122(17) 0.036(9) 0.097(14) -0.023(9) 0.076(13) -0.024(10)
C16 0.131(18) 0.038(10) 0.088(13) -0.026(9) 0.075(13) -0.031(10)
C17 0.042(9) 0.029(8) 0.055(9) -0.002(7) 0.022(7) -0.015(7)
C18 0.134(18) 0.048(10) 0.093(13) -0.028(10) 0.094(13) -0.056(11)
C19 0.146(19) 0.034(9) 0.094(14) -0.039(9) 0.081(14) -0.046(11)
C20 0.070(11) 0.035(8) 0.033(8) -0.008(6) 0.016(7) -0.007(8)
C21 0.054(10) 0.034(8) 0.073(10) -0.013(8) 0.041(8) -0.014(8)
C22 0.043(9) 0.031(8) 0.085(11) -0.007(8) 0.032(8) -0.004(8)
C23 0.131(18) 0.057(11) 0.082(13) -0.033(10) 0.076(13) -0.059(12)
C24 0.130(18) 0.040(10) 0.117(16) -0.044(10) 0.093(14) -0.053(11)

_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
Co O3 2.030(7) . ?
Co O4 2.033(10) 7_657 ?
Co N2 2.154(10) 3_445 ?
Co N1 2.158(11) . ?
Co O1 2.185(10) . ?
Co O2 2.197(9) . ?
Co C1 2.515(15) . ?
O1 C1 1.270(15) . ?
O2 C1 1.245(16) . ?
O3 C8 1.228(14) . ?
O4 C8 1.247(15) . ?
O4 Co 2.033(10) 7_657 ?
N1 C19 1.278(18) . ?
N1 C15 1.330(17) . ?
N2 C23 1.285(18) . ?
N2 C22 1.334(16) . ?
N2 Co 2.154(10) 3 ?
C1 C2 1.468(19) . ?
C2 C7 1.374(19) . ?
C2 C3 1.39(2) . ?
C3 C4 1.36(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.334(19) . ?
C4 H4A 0.9300 . ?
C5 C6 1.42(2) . ?
C5 C5 1.48(3) 2_556 ?
C6 C7 1.38(2) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.500(16) . ?
C9 C10 1.356(17) . ?
C9 C14 1.359(19) . ?
C10 C11 1.409(17) . ?
C10 H10A 0.9300 . ?
C11 C12 1.393(19) . ?
C11 H11A 0.9300 . ?
C12 C13 1.357(18) . ?
C12 C12 1.48(2) 2_657 ?
C13 C14 1.393(17) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.36(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.36(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.343(19) . ?
C17 C20 1.497(17) . ?
C18 C19 1.371(19) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.352(18) . ?
C20 C24 1.39(2) . ?
C21 C22 1.364(19) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.41(2) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 N3 1.027(19) . ?
C25 O5 1.3000(11) . ?
C25 O5B 1.3000(11) . ?
O5 O5 1.69(7) 2_656 ?
N3 C27 1.5000(11) . ?
N3 C26 1.5000(11) . ?

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
O3 Co O4 116.0(4) . 7_657 ?
O3 Co N2 90.2(4) . 3_445 ?
O4 Co N2 90.3(4) 7_657 3_445 ?
O3 Co N1 89.5(4) . . ?
O4 Co N1 87.9(4) 7_657 . ?
N2 Co N1 177.9(5) 3_445 . ?
O3 Co O1 90.2(3) . . ?
O4 Co O1 153.8(3) 7_657 . ?
N2 Co O1 90.9(4) 3_445 . ?
N1 Co O1 91.2(4) . . ?
O3 Co O2 150.2(4) . . ?
O4 Co O2 93.8(4) 7_657 . ?
N2 Co O2 91.2(4) 3_445 . ?
N1 Co O2 90.0(4) . . ?
O1 Co O2 60.0(3) . . ?
O3 Co C1 120.6(4) . . ?
O4 Co C1 123.5(4) 7_657 . ?
N2 Co C1 90.2(5) 3_445 . ?
N1 Co C1 91.7(4) . . ?
O1 Co C1 30.3(4) . . ?
O2 Co C1 29.7(4) . . ?
C1 O1 Co 89.4(9) . . ?
C1 O2 Co 89.4(8) . . ?
C8 O3 Co 125.3(8) . . ?
C8 O4 Co 159.0(9) . 7_657 ?
C19 N1 C15 116.9(13) . . ?
C19 N1 Co 120.4(10) . . ?
C15 N1 Co 122.5(10) . . ?
C23 N2 C22 117.6(12) . . ?
C23 N2 Co 122.8(10) . 3 ?
C22 N2 Co 119.6(9) . 3 ?
O2 C1 O1 121.1(13) . . ?
O2 C1 C2 120.1(13) . . ?
O1 C1 C2 118.7(14) . . ?
O2 C1 Co 60.9(7) . . ?
O1 C1 Co 60.3(7) . . ?
C2 C1 Co 175.7(10) . . ?
C7 C2 C3 117.6(14) . . ?
C7 C2 C1 121.8(14) . . ?
C3 C2 C1 120.2(13) . . ?
C4 C3 C2 118.9(15) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 126.8(16) . . ?
C5 C4 H4A 116.6 . . ?
C3 C4 H4A 116.6 . . ?
C4 C5 C6 114.1(14) . . ?
C4 C5 C5 126.3(19) . 2_556 ?
C6 C5 C5 119.2(16) . 2_556 ?
C7 C6 C5 121.2(13) . . ?
C7 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C2 C7 C6 121.2(15) . . ?
C2 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
O3 C8 O4 123.2(11) . . ?
O3 C8 C9 119.7(11) . . ?
O4 C8 C9 116.9(12) . . ?
C10 C9 C14 119.3(12) . . ?
C10 C9 C8 120.7(12) . . ?
C14 C9 C8 120.0(12) . . ?
C9 C10 C11 121.6(13) . . ?
C9 C10 H10A 119.2 . . ?
C11 C10 H10A 119.2 . . ?
C12 C11 C10 118.5(13) . . ?
C12 C11 H11A 120.8 . . ?
C10 C11 H11A 120.8 . . ?
C13 C12 C11 118.5(12) . . ?
C13 C12 C12 123.5(16) . 2_657 ?
C11 C12 C12 117.9(15) . 2_657 ?
C12 C13 C14 122.1(14) . . ?
C12 C13 H13A 119.0 . . ?
C14 C13 H13A 119.0 . . ?
C9 C14 C13 119.8(13) . . ?
C9 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
N1 C15 C16 123.0(15) . . ?
N1 C15 H15A 118.5 . . ?
C16 C15 H15A 118.5 . . ?
C17 C16 C15 119.6(15) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C18 C17 C16 116.0(13) . . ?
C18 C17 C20 123.2(12) . . ?
C16 C17 C20 120.6(13) . . ?
C17 C18 C19 121.1(13) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
N1 C19 C18 123.0(14) . . ?
N1 C19 H19A 118.5 . . ?
C18 C19 H19A 118.5 . . ?
C21 C20 C24 115.9(13) . . ?
C21 C20 C17 123.8(13) . . ?
C24 C20 C17 120.2(12) . . ?
C20 C21 C22 120.9(13) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
N2 C22 C21 123.3(13) . . ?
N2 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
N2 C23 C24 122.5(14) . . ?
N2 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C20 C24 C23 119.6(14) . . ?
C20 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
N3 C25 O5 129(2) . . ?
N3 C25 O5B 129(2) . . ?
O5 C25 O5B 101(5) . . ?
C25 O5 O5 127(4) . 2_656 ?
C25 N3 C27 111.1(12) . . ?
C25 N3 C26 111.0(12) . . ?
C27 N3 C26 138(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.96
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.159