# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'R. Morris'
_publ_contact_author_address     
;
School of Chemistry
Purdie Building
University of St Andrews
St Andrews
FIFE
KY16 9ST
UNITED KINGDOM
;

_publ_contact_author_email       REM1@ST-AND.AC.UK

_publ_section_title              
;
Microwave-assisted Synthesis of Anionic Metal-Organic
Frameworks under Ionothermal Conditions
;
loop_
_publ_author_name
'R. Morris'
'Zhuojia Lin'
'David S. Wragg'

# Attachment 'B600814C.cif'

data_candy2a
_database_code_depnum_ccdc_archive 'CCDC 296026'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H34 N4 Ni3 O16'
_chemical_formula_weight         930.78

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   13.9666(8)
_cell_length_b                   15.9302(9)
_cell_length_c                   16.6479(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3704.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9425
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      25.18

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.67130
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  Silicon111
_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            31306
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         25.32
_reflns_number_total             3975
_reflns_number_gt                3227
_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.
;

_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^)+(0.0716P)^2^+8.9012P] 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         3975
_refine_ls_number_parameters     260
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.52002(3) 0.68241(2) 0.89366(2) 0.01294(14) Uani 1 1 d . . .
Ni2 Ni 0.5000 0.5000 1.0000 0.01011(15) Uani 1 2 d S . .
C1 C 0.7427(2) 0.50364(19) 0.84052(19) 0.0156(6) Uani 1 1 d . . .
C2 C 0.7842(2) 0.5446(2) 0.77493(19) 0.0145(6) Uani 1 1 d . . .
H2A H 0.7634 0.5993 0.7605 0.017 Uiso 1 1 calc R . .
C3 C 0.8556(2) 0.50540(19) 0.73091(18) 0.0137(6) Uani 1 1 d . . .
C4 C 0.8867(2) 0.42561(19) 0.75304(19) 0.0156(6) Uani 1 1 d . . .
H4A H 0.9324 0.3972 0.7207 0.019 Uiso 1 1 calc R . .
C5 C 0.8514(2) 0.3872(2) 0.82192(19) 0.0155(6) Uani 1 1 d . . .
C6 C 0.7791(2) 0.42668(19) 0.86568(19) 0.0148(6) Uani 1 1 d . . .
H6A H 0.7546 0.4009 0.9129 0.018 Uiso 1 1 calc R . .
C7 C 0.6568(2) 0.54060(19) 0.88260(19) 0.0142(6) Uani 1 1 d . . .
C8 C 0.9025(2) 0.54632(19) 0.65949(18) 0.0134(6) Uani 1 1 d . . .
C9 C 0.8937(2) 0.3055(2) 0.8495(2) 0.0167(6) Uani 1 1 d . . .
C10 C 0.4497(2) 0.6932(2) 1.0283(2) 0.0178(6) Uani 1 1 d . . .
C11 C 0.4186(3) 0.6976(2) 1.1149(2) 0.0236(7) Uani 1 1 d . . .
H11A H 0.3502 0.7107 1.1175 0.035 Uiso 1 1 calc R . .
H11B H 0.4551 0.7415 1.1426 0.035 Uiso 1 1 calc R . .
H11C H 0.4305 0.6434 1.1409 0.035 Uiso 1 1 calc R . .
O1 O 0.63181(15) 0.50584(14) 0.94717(13) 0.0157(5) Uani 1 1 d . . .
O2 O 0.61705(16) 0.60206(14) 0.84815(14) 0.0180(5) Uani 1 1 d . . .
O3 O 0.90642(16) 0.62584(14) 0.65864(14) 0.0169(5) Uani 1 1 d . . .
O4 O 0.93622(16) 0.49663(13) 0.60851(12) 0.0146(5) Uani 1 1 d . . .
O5 O 0.95606(16) 0.27044(14) 0.80548(14) 0.0177(5) Uani 1 1 d . . .
O6 O 0.86994(17) 0.27449(15) 0.91583(14) 0.0208(5) Uani 1 1 d . . .
O7 O 0.50215(15) 0.63133(14) 1.00461(13) 0.0150(5) Uani 1 1 d . . .
O8 O 0.43062(17) 0.74991(15) 0.97981(14) 0.0214(5) Uani 1 1 d . . .
N1 N 0.7371(4) 0.3245(5) 0.6197(3) 0.130(3) Uani 1 1 d GU A .
C2Q C 0.7430(4) 0.3969(5) 0.5790(3) 0.165(4) Uani 1 1 d GU A .
H2QA H 0.7879 0.4096 0.5379 0.198 Uiso 1 1 calc R . .
N2 N 0.6745(4) 0.4484(4) 0.6065(3) 0.151(3) Uani 1 1 d GDU . .
C3Q C 0.6261(3) 0.4077(4) 0.6642(3) 0.093(2) Uani 1 1 d GU A .
H3QA H 0.5737 0.4294 0.6941 0.111 Uiso 1 1 calc R . .
C4Q C 0.6648(4) 0.3312(4) 0.6724(3) 0.095(2) Uani 1 1 d GU . .
H4QA H 0.6446 0.2890 0.7091 0.115 Uiso 1 1 calc R A .
C1Q C 0.7966(6) 0.2558(9) 0.6045(6) 0.163(4) Uani 1 1 d U . .
H1QA H 0.8421 0.2703 0.5619 0.245 Uiso 1 1 calc R A .
H1QB H 0.7576 0.2079 0.5874 0.245 Uiso 1 1 calc R . .
H1QC H 0.8317 0.2411 0.6535 0.245 Uiso 1 1 calc R . .
C5QA C 0.6631(13) 0.5254(11) 0.5817(7) 0.197(5) Uani 0.50 1 d PDU A 1
H5Q1 H 0.7275 0.5513 0.5835 0.236 Uiso 0.50 1 calc PR A 1
H5Q2 H 0.6457 0.5212 0.5242 0.236 Uiso 0.50 1 calc PR A 1
C6QA C 0.596(4) 0.589(3) 0.617(2) 0.31(2) Uani 0.50 1 d PU A 1
H6Q1 H 0.6019 0.6421 0.5868 0.459 Uiso 0.50 1 calc PR A 1
H6Q2 H 0.6130 0.5993 0.6732 0.459 Uiso 0.50 1 calc PR A 1
H6Q3 H 0.5303 0.5688 0.6134 0.459 Uiso 0.50 1 calc PR A 1
C5QB C 0.6631(13) 0.5254(11) 0.5817(7) 0.197(5) Uani 0.50 1 d PDU A 2
H5Q3 H 0.7147 0.5397 0.5434 0.236 Uiso 0.50 1 calc PR A 2
H5Q4 H 0.6682 0.5641 0.6281 0.236 Uiso 0.50 1 calc PR A 2
C6QB C 0.564(3) 0.5379(19) 0.5403(18) 0.26(2) Uani 0.50 1 d PU A 2
H6Q4 H 0.5616 0.5941 0.5164 0.387 Uiso 0.50 1 calc PR A 2
H6Q5 H 0.5133 0.5320 0.5802 0.387 Uiso 0.50 1 calc PR A 2
H6Q6 H 0.5562 0.4956 0.4982 0.387 Uiso 0.50 1 calc PR A 2

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
Ni1 0.0103(2) 0.0123(2) 0.0162(2) 0.00141(15) -0.00061(14) -0.00043(14)
Ni2 0.0078(3) 0.0119(3) 0.0106(3) 0.00040(19) 0.00054(19) 0.00020(19)
C1 0.0096(13) 0.0168(15) 0.0203(15) -0.0009(12) 0.0017(12) 0.0017(12)
C2 0.0112(14) 0.0143(14) 0.0180(15) 0.0023(12) 0.0019(11) 0.0014(11)
C3 0.0110(14) 0.0153(14) 0.0149(15) 0.0004(11) 0.0005(11) -0.0008(11)
C4 0.0136(15) 0.0159(14) 0.0173(15) 0.0002(12) 0.0027(12) 0.0030(12)
C5 0.0128(14) 0.0158(15) 0.0179(15) 0.0016(12) 0.0010(12) 0.0024(11)
C6 0.0129(14) 0.0152(15) 0.0163(15) 0.0049(12) 0.0036(11) 0.0012(11)
C7 0.0099(14) 0.0132(14) 0.0195(15) 0.0009(12) 0.0026(11) -0.0003(11)
C8 0.0069(13) 0.0170(15) 0.0164(14) 0.0014(12) -0.0006(11) 0.0008(11)
C9 0.0124(14) 0.0167(15) 0.0210(16) 0.0018(12) -0.0003(12) 0.0009(12)
C10 0.0137(15) 0.0183(15) 0.0214(16) -0.0021(13) 0.0001(12) -0.0029(12)
C11 0.0257(18) 0.0229(17) 0.0223(18) -0.0033(13) 0.0048(14) 0.0012(14)
O1 0.0102(10) 0.0196(11) 0.0173(11) 0.0012(9) 0.0027(8) 0.0019(9)
O2 0.0138(11) 0.0181(11) 0.0220(12) 0.0042(9) 0.0047(9) 0.0048(9)
O3 0.0143(11) 0.0148(11) 0.0216(11) 0.0019(9) 0.0042(9) 0.0006(8)
O4 0.0145(11) 0.0158(11) 0.0136(11) -0.0004(8) 0.0021(8) -0.0012(9)
O5 0.0149(10) 0.0160(11) 0.0222(12) 0.0031(9) 0.0038(9) 0.0031(9)
O6 0.0202(12) 0.0201(12) 0.0219(12) 0.0079(10) 0.0060(9) 0.0069(9)
O7 0.0153(11) 0.0124(10) 0.0174(11) 0.0002(8) 0.0024(8) 0.0003(8)
O8 0.0223(12) 0.0196(11) 0.0222(12) -0.0008(10) -0.0010(9) 0.0034(10)
N1 0.074(4) 0.267(8) 0.049(3) -0.053(4) 0.023(3) -0.101(4)
C2Q 0.109(6) 0.345(10) 0.040(4) 0.026(6) -0.018(4) -0.158(6)
N2 0.120(5) 0.272(7) 0.062(4) 0.079(5) -0.048(4) -0.152(5)
C3Q 0.063(4) 0.159(6) 0.055(4) 0.022(4) -0.012(3) -0.083(4)
C4Q 0.070(4) 0.161(6) 0.055(4) -0.023(4) 0.017(3) -0.064(4)
C1Q 0.065(5) 0.315(10) 0.110(7) -0.113(7) 0.041(5) -0.087(6)
C5QA 0.242(12) 0.255(8) 0.094(7) 0.087(8) -0.090(8) -0.204(7)
C6QA 0.46(6) 0.28(3) 0.18(3) 0.00(3) -0.18(3) -0.07(3)
C5QB 0.242(12) 0.255(8) 0.094(7) 0.087(8) -0.090(8) -0.204(7)
C6QB 0.34(3) 0.21(2) 0.22(3) 0.18(2) -0.20(3) -0.19(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O2 2.012(2) . ?
Ni1 O3 2.022(2) 6_557 ?
Ni1 O7 2.034(2) . ?
Ni1 O5 2.058(2) 8_765 ?
Ni1 O6 2.156(2) 8_765 ?
Ni1 O8 2.184(2) . ?
Ni1 C9 2.417(3) 8_765 ?
Ni1 C10 2.454(3) . ?
Ni2 O4 2.015(2) 6_557 ?
Ni2 O4 2.015(2) 2_665 ?
Ni2 O1 2.042(2) 5_667 ?
Ni2 O1 2.042(2) . ?
Ni2 O7 2.094(2) . ?
Ni2 O7 2.094(2) 5_667 ?
C1 C6 1.392(4) . ?
C1 C2 1.398(4) . ?
C1 C7 1.508(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.393(4) . ?
C3 C8 1.506(4) . ?
C4 C5 1.390(4) . ?
C5 C6 1.395(4) . ?
C5 C9 1.500(4) . ?
C7 O1 1.259(4) . ?
C7 O2 1.263(4) . ?
C8 O4 1.252(4) . ?
C8 O3 1.268(4) . ?
C9 O6 1.255(4) . ?
C9 O5 1.268(4) . ?
C9 Ni1 2.417(3) 8_755 ?
C10 O8 1.242(4) . ?
C10 O7 1.290(4) . ?
C10 C11 1.506(5) . ?
O3 Ni1 2.022(2) 6_657 ?
O4 Ni2 2.015(2) 2_664 ?
O5 Ni1 2.058(2) 8_755 ?
O6 Ni1 2.156(2) 8_755 ?
N1 C2Q 1.341(4) . ?
N1 C4Q 1.341(4) . ?
N1 C1Q 1.397(13) . ?
C2Q N2 1.341(4) . ?
N2 C3Q 1.341(4) . ?
N2 C5QA 1.305(17) . ?
C3Q C4Q 1.341(4) . ?
C5QA C6QA 1.50(5) . ?

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 Ni1 O3 94.75(9) . 6_557 ?
O2 Ni1 O7 99.79(9) . . ?
O3 Ni1 O7 96.69(9) 6_557 . ?
O2 Ni1 O5 93.19(9) . 8_765 ?
O3 Ni1 O5 97.12(9) 6_557 8_765 ?
O7 Ni1 O5 160.16(9) . 8_765 ?
O2 Ni1 O6 90.98(10) . 8_765 ?
O3 Ni1 O6 159.43(9) 6_557 8_765 ?
O7 Ni1 O6 101.78(9) . 8_765 ?
O5 Ni1 O6 62.79(9) 8_765 8_765 ?
O2 Ni1 O8 160.95(9) . . ?
O3 Ni1 O8 93.07(9) 6_557 . ?
O7 Ni1 O8 62.00(9) . . ?
O5 Ni1 O8 103.05(9) 8_765 . ?
O6 Ni1 O8 87.72(9) 8_765 . ?
O2 Ni1 C9 93.77(10) . 8_765 ?
O3 Ni1 C9 128.47(10) 6_557 8_765 ?
O7 Ni1 C9 131.47(10) . 8_765 ?
O5 Ni1 C9 31.65(10) 8_765 8_765 ?
O6 Ni1 C9 31.19(10) 8_765 8_765 ?
O8 Ni1 C9 94.90(10) . 8_765 ?
O2 Ni1 C10 131.15(10) . . ?
O3 Ni1 C10 96.34(10) 6_557 . ?
O7 Ni1 C10 31.67(10) . . ?
O5 Ni1 C10 132.02(10) 8_765 . ?
O6 Ni1 C10 94.68(10) 8_765 . ?
O8 Ni1 C10 30.34(10) . . ?
C9 Ni1 C10 114.91(11) 8_765 . ?
O4 Ni2 O4 180.000(1) 6_557 2_665 ?
O4 Ni2 O1 89.22(9) 6_557 5_667 ?
O4 Ni2 O1 90.78(9) 2_665 5_667 ?
O4 Ni2 O1 90.78(9) 6_557 . ?
O4 Ni2 O1 89.22(9) 2_665 . ?
O1 Ni2 O1 180.000(1) 5_667 . ?
O4 Ni2 O7 93.77(9) 6_557 . ?
O4 Ni2 O7 86.23(9) 2_665 . ?
O1 Ni2 O7 92.44(9) 5_667 . ?
O1 Ni2 O7 87.56(9) . . ?
O4 Ni2 O7 86.23(9) 6_557 5_667 ?
O4 Ni2 O7 93.77(9) 2_665 5_667 ?
O1 Ni2 O7 87.56(9) 5_667 5_667 ?
O1 Ni2 O7 92.44(9) . 5_667 ?
O7 Ni2 O7 180.0 . 5_667 ?
C6 C1 C2 119.6(3) . . ?
C6 C1 C7 119.7(3) . . ?
C2 C1 C7 120.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 C8 122.4(3) . . ?
C4 C3 C8 117.9(3) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 C9 119.7(3) . . ?
C6 C5 C9 121.1(3) . . ?
C1 C6 C5 120.3(3) . . ?
O1 C7 O2 127.3(3) . . ?
O1 C7 C1 116.5(3) . . ?
O2 C7 C1 116.2(3) . . ?
O4 C8 O3 127.4(3) . . ?
O4 C8 C3 115.2(3) . . ?
O3 C8 C3 117.4(3) . . ?
O6 C9 O5 121.1(3) . . ?
O6 C9 C5 120.5(3) . . ?
O5 C9 C5 118.4(3) . . ?
O6 C9 Ni1 62.87(16) . 8_755 ?
O5 C9 Ni1 58.35(16) . 8_755 ?
C5 C9 Ni1 173.2(2) . 8_755 ?
O8 C10 O7 118.6(3) . . ?
O8 C10 C11 121.8(3) . . ?
O7 C10 C11 119.5(3) . . ?
O8 C10 Ni1 62.74(18) . . ?
O7 C10 Ni1 55.90(16) . . ?
C11 C10 Ni1 173.0(3) . . ?
C7 O1 Ni2 129.6(2) . . ?
C7 O2 Ni1 128.2(2) . . ?
C8 O3 Ni1 118.94(19) . 6_657 ?
C8 O4 Ni2 139.2(2) . 2_664 ?
C9 O5 Ni1 89.99(19) . 8_755 ?
C9 O6 Ni1 85.94(18) . 8_755 ?
C10 O7 Ni1 92.43(19) . . ?
C10 O7 Ni2 140.0(2) . . ?
Ni1 O7 Ni2 111.61(10) . . ?
C10 O8 Ni1 86.9(2) . . ?
C2Q N1 C4Q 108.0 . . ?
C2Q N1 C1Q 123.1(6) . . ?
C4Q N1 C1Q 128.9(6) . . ?
N1 C2Q N2 108.0 . . ?
C3Q N2 C2Q 108.0 . . ?
C3Q N2 C5QA 128.3(10) . . ?
C2Q N2 C5QA 123.7(10) . . ?
N2 C3Q C4Q 108.0 . . ?
N1 C4Q C3Q 108.0 . . ?
C6QA C5QA N2 126(2) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.32
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.114