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


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Chang Seop Hong'
_publ_contact_author_email       cshong@korea.ac.kr
loop_
_publ_author_name
'Chang Seop Hong'
'Bong Ho Koo'
'Kwang Soo Lim'
'Dae Won Ryu'
'Woo Ram Lee'
'Eui Kwan Koh'

data_squeezeda
_database_code_depnum_ccdc_archive 'CCDC 854479'
#TrackingRef '- complex1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H84 Er4 N12 O12'
_chemical_formula_weight         2266.79

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4526(5)
_cell_length_b                   13.9702(6)
_cell_length_c                   15.7336(6)
_cell_angle_alpha                68.813(2)
_cell_angle_beta                 78.546(2)
_cell_angle_gamma                63.379(2)
_cell_volume                     2462.38(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.7755
_cell_measurement_theta_max      28.1825

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    3.435
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7186
_exptl_absorpt_correction_T_max  0.8580
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39657
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         28.35
_reflns_number_total             12005
_reflns_number_gt                9265
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0550P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12005
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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
Er1 Er 0.280975(17) 0.704341(18) 0.257501(15) 0.01380(7) Uani 1 1 d . . .
Er2 Er 0.054263(17) 0.965050(18) 0.115336(14) 0.01226(7) Uani 1 1 d . . .
N1 N 0.1939(3) 0.5684(3) 0.3265(3) 0.0176(9) Uani 1 1 d . . .
N2 N 0.2870(3) 0.6064(4) 0.1506(3) 0.0172(9) Uani 1 1 d . . .
N3 N 0.4268(3) 0.7769(4) 0.2086(3) 0.0203(10) Uani 1 1 d . . .
N4 N 0.2369(3) 0.8720(3) 0.3064(3) 0.0176(9) Uani 1 1 d . . .
N5 N -0.0557(3) 1.0860(3) 0.2135(3) 0.0150(9) Uani 1 1 d . . .
N6 N -0.1336(3) 0.9697(3) 0.1555(3) 0.0151(9) Uani 1 1 d . . .
O1 O 0.3043(3) 0.6433(3) 0.4068(2) 0.0198(8) Uani 1 1 d . . .
O2 O 0.2334(3) 0.8333(3) 0.1100(2) 0.0163(7) Uani 1 1 d . . .
O3 O 0.4449(3) 0.5550(3) 0.2691(2) 0.0195(8) Uani 1 1 d . . .
O4 O 0.0893(3) 0.8188(3) 0.2503(2) 0.0173(8) Uani 1 1 d . . .
O5 O 0.1443(3) 1.0649(3) 0.1072(2) 0.0157(7) Uani 1 1 d . . .
O6 O 0.0190(3) 0.8925(3) 0.0198(2) 0.0150(7) Uani 1 1 d . . .
C1 C 0.2554(4) 0.6025(4) 0.4840(3) 0.0205(12) Uani 1 1 d . . .
C2 C 0.2703(4) 0.6144(5) 0.5661(4) 0.0238(12) Uani 1 1 d . . .
H2 H 0.3146 0.6521 0.5647 0.029 Uiso 1 1 calc R . .
C3 C 0.2218(5) 0.5725(5) 0.6466(4) 0.0294(14) Uani 1 1 d . . .
H3 H 0.2337 0.5810 0.7005 0.035 Uiso 1 1 calc R . .
C4 C 0.1549(5) 0.5172(5) 0.6521(4) 0.0357(15) Uani 1 1 d . . .
H4 H 0.1211 0.4886 0.7086 0.043 Uiso 1 1 calc R . .
C5 C 0.1397(5) 0.5055(5) 0.5733(4) 0.0288(13) Uani 1 1 d . . .
H5 H 0.0940 0.4688 0.5758 0.035 Uiso 1 1 calc R . .
C6 C 0.1901(5) 0.5465(5) 0.4880(4) 0.0222(12) Uani 1 1 d . . .
C7 C 0.1698(4) 0.5272(4) 0.4103(4) 0.0203(11) Uani 1 1 d . . .
H7 H 0.1343 0.4777 0.4231 0.024 Uiso 1 1 calc R . .
C8 C 0.1628(4) 0.5386(5) 0.2589(4) 0.0229(12) Uani 1 1 d . . .
H8A H 0.0978 0.6029 0.2260 0.027 Uiso 1 1 calc R . .
H8B H 0.1428 0.4736 0.2893 0.027 Uiso 1 1 calc R . .
C9 C 0.2615(5) 0.5087(4) 0.1929(4) 0.0225(12) Uani 1 1 d . . .
H9A H 0.3264 0.4440 0.2257 0.027 Uiso 1 1 calc R . .
H9B H 0.2435 0.4879 0.1459 0.027 Uiso 1 1 calc R . .
C10 C 0.3312(4) 0.6224(4) 0.0706(4) 0.0183(11) Uani 1 1 d . . .
H10 H 0.3451 0.5691 0.0407 0.022 Uiso 1 1 calc R . .
C11 C 0.3620(4) 0.7154(5) 0.0213(4) 0.0192(11) Uani 1 1 d . . .
C12 C 0.4437(4) 0.7038(5) -0.0491(4) 0.0220(12) Uani 1 1 d . . .
H12 H 0.4769 0.6351 -0.0634 0.026 Uiso 1 1 calc R . .
C13 C 0.4776(4) 0.7883(5) -0.0985(4) 0.0292(14) Uani 1 1 d . . .
H13 H 0.5336 0.7780 -0.1459 0.035 Uiso 1 1 calc R . .
C14 C 0.4287(4) 0.8890(5) -0.0781(4) 0.0248(13) Uani 1 1 d . . .
H14 H 0.4536 0.9468 -0.1109 0.030 Uiso 1 1 calc R . .
C15 C 0.3440(4) 0.9073(5) -0.0106(4) 0.0217(12) Uani 1 1 d . . .
H15 H 0.3089 0.9782 0.0002 0.026 Uiso 1 1 calc R . .
C16 C 0.3110(4) 0.8194(4) 0.0416(3) 0.0163(11) Uani 1 1 d . . .
C17 C 0.5366(4) 0.5329(5) 0.2167(3) 0.0193(11) Uani 1 1 d . . .
C18 C 0.5939(4) 0.4262(5) 0.2038(4) 0.0213(12) Uani 1 1 d . . .
H18 H 0.5655 0.3704 0.2321 0.026 Uiso 1 1 calc R . .
C19 C 0.6913(4) 0.4021(5) 0.1502(4) 0.0251(13) Uani 1 1 d . . .
H19 H 0.7293 0.3295 0.1427 0.030 Uiso 1 1 calc R . .
C20 C 0.7339(5) 0.4812(5) 0.1079(4) 0.0313(14) Uani 1 1 d . . .
H20 H 0.8011 0.4631 0.0716 0.038 Uiso 1 1 calc R . .
C21 C 0.6796(5) 0.5861(5) 0.1178(4) 0.0260(13) Uani 1 1 d . . .
H21 H 0.7101 0.6402 0.0883 0.031 Uiso 1 1 calc R . .
C22 C 0.5791(4) 0.6159(4) 0.1711(3) 0.0180(11) Uani 1 1 d . . .
C23 C 0.5253(4) 0.7293(5) 0.1762(4) 0.0208(12) Uani 1 1 d . . .
H23 H 0.5674 0.7735 0.1532 0.025 Uiso 1 1 calc R . .
C24 C 0.3904(5) 0.8943(4) 0.2026(4) 0.0237(12) Uani 1 1 d . . .
H24A H 0.3431 0.9444 0.1496 0.028 Uiso 1 1 calc R . .
H24B H 0.4558 0.9122 0.1941 0.028 Uiso 1 1 calc R . .
C25 C 0.3251(4) 0.9135(5) 0.2896(4) 0.0238(12) Uani 1 1 d . . .
H25A H 0.3751 0.8725 0.3414 0.029 Uiso 1 1 calc R . .
H25B H 0.2913 0.9948 0.2834 0.029 Uiso 1 1 calc R . .
C26 C 0.1565(4) 0.9027(5) 0.3629(4) 0.0230(12) Uani 1 1 d . . .
H26 H 0.1539 0.9550 0.3896 0.028 Uiso 1 1 calc R . .
C27 C 0.0686(4) 0.8629(5) 0.3891(4) 0.0223(12) Uani 1 1 d . . .
C28 C 0.0143(4) 0.8624(5) 0.4756(4) 0.0259(13) Uani 1 1 d . . .
H28 H 0.0332 0.8919 0.5126 0.031 Uiso 1 1 calc R . .
C29 C -0.0660(5) 0.8198(5) 0.5077(4) 0.0313(14) Uani 1 1 d . . .
H29 H -0.1023 0.8206 0.5660 0.038 Uiso 1 1 calc R . .
C30 C -0.0924(5) 0.7762(5) 0.4538(4) 0.0282(13) Uani 1 1 d . . .
H30 H -0.1464 0.7455 0.4761 0.034 Uiso 1 1 calc R . .
C31 C -0.0420(4) 0.7759(5) 0.3678(4) 0.0235(12) Uani 1 1 d . . .
H31 H -0.0624 0.7463 0.3317 0.028 Uiso 1 1 calc R . .
C32 C 0.0396(4) 0.8198(4) 0.3339(4) 0.0189(11) Uani 1 1 d . . .
C33 C 0.1394(4) 1.1460(4) 0.1321(4) 0.0176(11) Uani 1 1 d . . .
C34 C 0.2205(4) 1.1916(4) 0.0964(3) 0.0194(11) Uani 1 1 d . . .
H34 H 0.2779 1.1618 0.0549 0.023 Uiso 1 1 calc R . .
C35 C 0.2171(5) 1.2777(4) 0.1209(4) 0.0241(12) Uani 1 1 d . . .
H35 H 0.2710 1.3079 0.0952 0.029 Uiso 1 1 calc R . .
C36 C 0.1367(5) 1.3207(5) 0.1822(4) 0.0309(14) Uani 1 1 d . . .
H36 H 0.1366 1.3789 0.2000 0.037 Uiso 1 1 calc R . .
C37 C 0.0563(5) 1.2798(5) 0.2181(4) 0.0257(13) Uani 1 1 d . . .
H37 H 0.0008 1.3106 0.2602 0.031 Uiso 1 1 calc R . .
C38 C 0.0551(4) 1.1931(4) 0.1936(3) 0.0173(11) Uani 1 1 d . . .
C39 C -0.0343(4) 1.1581(4) 0.2298(3) 0.0185(11) Uani 1 1 d . . .
H39 H -0.0848 1.1935 0.2720 0.022 Uiso 1 1 calc R . .
C40 C -0.1571(4) 1.0737(4) 0.2582(4) 0.0189(11) Uani 1 1 d . . .
H40A H -0.2073 1.1411 0.2768 0.023 Uiso 1 1 calc R . .
H40B H -0.1384 1.0071 0.3136 0.023 Uiso 1 1 calc R . .
C41 C -0.2148(4) 1.0596(4) 0.1930(4) 0.0195(11) Uani 1 1 d . . .
H41A H -0.2772 1.0397 0.2256 0.023 Uiso 1 1 calc R . .
H41B H -0.2454 1.1311 0.1429 0.023 Uiso 1 1 calc R . .
C42 C -0.1631(4) 0.8952(4) 0.1568(3) 0.0167(11) Uani 1 1 d . . .
H42 H -0.2342 0.9000 0.1841 0.020 Uiso 1 1 calc R . .
C43 C -0.0958(4) 0.8011(4) 0.1190(3) 0.0137(10) Uani 1 1 d . . .
C44 C -0.1253(4) 0.7098(4) 0.1468(3) 0.0175(11) Uani 1 1 d . . .
H44 H -0.1862 0.7100 0.1895 0.021 Uiso 1 1 calc R . .
C45 C -0.0683(4) 0.6200(4) 0.1135(4) 0.0203(11) Uani 1 1 d . . .
H45 H -0.0885 0.5581 0.1335 0.024 Uiso 1 1 calc R . .
C46 C 0.0190(4) 0.6217(4) 0.0505(4) 0.0203(11) Uani 1 1 d . . .
H46 H 0.0589 0.5601 0.0270 0.024 Uiso 1 1 calc R . .
C47 C 0.0492(4) 0.7112(4) 0.0211(3) 0.0162(11) Uani 1 1 d . . .
H47 H 0.1099 0.7098 -0.0220 0.019 Uiso 1 1 calc R . .
C48 C -0.0069(4) 0.8025(4) 0.0529(3) 0.0157(10) 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
Er1 0.01275(12) 0.01473(13) 0.01536(13) -0.00546(10) 0.00005(9) -0.00655(10)
Er2 0.01150(12) 0.01217(13) 0.01423(12) -0.00461(9) 0.00080(9) -0.00597(9)
N1 0.018(2) 0.017(2) 0.018(2) -0.0066(19) 0.0017(18) -0.0069(18)
N2 0.015(2) 0.017(2) 0.021(2) -0.0052(19) -0.0031(18) -0.0071(18)
N3 0.017(2) 0.021(2) 0.022(2) -0.004(2) -0.0056(19) -0.007(2)
N4 0.017(2) 0.015(2) 0.022(2) -0.0062(19) -0.0030(18) -0.0063(18)
N5 0.012(2) 0.016(2) 0.017(2) -0.0052(18) -0.0020(17) -0.0057(18)
N6 0.010(2) 0.016(2) 0.016(2) -0.0057(18) -0.0019(17) -0.0014(17)
O1 0.022(2) 0.018(2) 0.0168(18) -0.0032(16) 0.0001(15) -0.0083(16)
O2 0.0152(18) 0.0183(19) 0.0168(18) -0.0056(15) 0.0016(14) -0.0088(15)
O3 0.0150(18) 0.024(2) 0.0196(19) -0.0102(16) 0.0050(15) -0.0076(16)
O4 0.0133(17) 0.021(2) 0.0178(18) -0.0064(16) 0.0020(14) -0.0077(15)
O5 0.0152(18) 0.0133(18) 0.0199(18) -0.0062(15) 0.0001(15) -0.0064(15)
O6 0.0134(17) 0.0184(19) 0.0146(17) -0.0041(15) -0.0004(14) -0.0085(15)
C1 0.021(3) 0.018(3) 0.015(3) -0.004(2) -0.003(2) -0.002(2)
C2 0.018(3) 0.021(3) 0.024(3) -0.006(2) -0.008(2) 0.001(2)
C3 0.037(4) 0.029(3) 0.018(3) -0.011(3) 0.000(3) -0.007(3)
C4 0.048(4) 0.028(3) 0.017(3) -0.002(3) 0.005(3) -0.011(3)
C5 0.031(3) 0.022(3) 0.028(3) -0.005(3) 0.001(3) -0.010(3)
C6 0.028(3) 0.021(3) 0.014(3) -0.007(2) 0.001(2) -0.008(2)
C7 0.018(3) 0.013(3) 0.028(3) -0.003(2) -0.007(2) -0.005(2)
C8 0.028(3) 0.021(3) 0.027(3) -0.005(2) -0.006(2) -0.016(3)
C9 0.036(3) 0.017(3) 0.021(3) -0.005(2) -0.001(2) -0.016(3)
C10 0.015(3) 0.020(3) 0.021(3) -0.012(2) -0.008(2) -0.002(2)
C11 0.017(3) 0.023(3) 0.017(3) -0.008(2) -0.001(2) -0.007(2)
C12 0.014(3) 0.027(3) 0.021(3) -0.011(2) -0.001(2) -0.003(2)
C13 0.016(3) 0.043(4) 0.025(3) -0.013(3) 0.005(2) -0.010(3)
C14 0.016(3) 0.032(3) 0.025(3) 0.002(3) -0.003(2) -0.016(3)
C15 0.022(3) 0.019(3) 0.021(3) -0.002(2) -0.001(2) -0.009(2)
C16 0.013(2) 0.016(3) 0.017(3) -0.003(2) -0.001(2) -0.004(2)
C17 0.016(3) 0.030(3) 0.014(3) -0.010(2) 0.002(2) -0.010(2)
C18 0.018(3) 0.022(3) 0.027(3) -0.014(2) 0.000(2) -0.007(2)
C19 0.021(3) 0.027(3) 0.029(3) -0.019(3) 0.001(2) -0.005(2)
C20 0.028(3) 0.048(4) 0.027(3) -0.020(3) 0.010(3) -0.021(3)
C21 0.030(3) 0.036(4) 0.017(3) -0.007(3) 0.000(2) -0.019(3)
C22 0.018(3) 0.019(3) 0.016(3) -0.005(2) -0.004(2) -0.006(2)
C23 0.016(3) 0.025(3) 0.023(3) -0.004(2) -0.005(2) -0.011(2)
C24 0.026(3) 0.021(3) 0.031(3) -0.012(3) 0.001(2) -0.014(2)
C25 0.017(3) 0.021(3) 0.034(3) -0.010(3) -0.002(2) -0.008(2)
C26 0.026(3) 0.021(3) 0.024(3) -0.011(2) -0.002(2) -0.008(2)
C27 0.020(3) 0.020(3) 0.021(3) -0.002(2) -0.009(2) -0.003(2)
C28 0.019(3) 0.030(3) 0.023(3) -0.016(3) 0.004(2) -0.002(2)
C29 0.025(3) 0.035(4) 0.023(3) -0.008(3) 0.006(3) -0.007(3)
C30 0.017(3) 0.029(3) 0.026(3) -0.004(3) 0.008(2) -0.006(2)
C31 0.023(3) 0.023(3) 0.023(3) -0.006(2) 0.003(2) -0.010(2)
C32 0.016(3) 0.014(3) 0.018(3) -0.005(2) 0.001(2) 0.000(2)
C33 0.013(2) 0.019(3) 0.023(3) -0.008(2) -0.008(2) -0.005(2)
C34 0.016(3) 0.023(3) 0.019(3) -0.006(2) -0.001(2) -0.009(2)
C35 0.029(3) 0.020(3) 0.031(3) -0.004(2) -0.004(3) -0.019(3)
C36 0.028(3) 0.032(4) 0.050(4) -0.023(3) 0.002(3) -0.020(3)
C37 0.026(3) 0.022(3) 0.035(3) -0.013(3) 0.000(3) -0.012(2)
C38 0.015(3) 0.021(3) 0.020(3) -0.010(2) -0.001(2) -0.008(2)
C39 0.021(3) 0.016(3) 0.016(3) -0.009(2) -0.001(2) -0.003(2)
C40 0.017(3) 0.019(3) 0.021(3) -0.007(2) 0.000(2) -0.007(2)
C41 0.008(2) 0.019(3) 0.033(3) -0.014(2) 0.005(2) -0.004(2)
C42 0.011(2) 0.016(3) 0.022(3) -0.006(2) 0.003(2) -0.007(2)
C43 0.010(2) 0.014(3) 0.018(3) -0.005(2) -0.003(2) -0.006(2)
C44 0.014(2) 0.020(3) 0.020(3) -0.007(2) 0.000(2) -0.007(2)
C45 0.025(3) 0.020(3) 0.024(3) -0.007(2) 0.001(2) -0.018(2)
C46 0.019(3) 0.020(3) 0.026(3) -0.012(2) 0.003(2) -0.008(2)
C47 0.014(2) 0.018(3) 0.016(3) -0.006(2) 0.001(2) -0.007(2)
C48 0.017(3) 0.017(3) 0.013(2) -0.003(2) -0.003(2) -0.007(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
Er1 O1 2.225(3) . ?
Er1 O3 2.238(3) . ?
Er1 O4 2.347(3) . ?
Er1 O2 2.362(3) . ?
Er1 N3 2.467(4) . ?
Er1 N1 2.481(4) . ?
Er1 N2 2.494(4) . ?
Er1 N4 2.511(4) . ?
Er2 O5 2.180(3) . ?
Er2 O2 2.293(3) . ?
Er2 O4 2.303(3) . ?
Er2 O6 2.308(3) . ?
Er2 O6 2.338(3) 2_575 ?
Er2 N6 2.458(4) . ?
Er2 N5 2.484(4) . ?
Er2 Er2 3.8107(4) 2_575 ?
N1 C7 1.275(6) . ?
N1 C8 1.460(6) . ?
N2 C10 1.267(6) . ?
N2 C9 1.446(6) . ?
N3 C23 1.283(6) . ?
N3 C24 1.458(6) . ?
N4 C26 1.274(6) . ?
N4 C25 1.482(6) . ?
N5 C39 1.280(6) . ?
N5 C40 1.458(6) . ?
N6 C42 1.262(6) . ?
N6 C41 1.472(6) . ?
O1 C1 1.323(6) . ?
O2 C16 1.345(6) . ?
O3 C17 1.318(6) . ?
O4 C32 1.354(6) . ?
O5 C33 1.299(6) . ?
O6 C48 1.349(6) . ?
O6 Er2 2.338(3) 2_575 ?
C1 C6 1.396(7) . ?
C1 C2 1.423(7) . ?
C2 C3 1.360(8) . ?
C3 C4 1.400(8) . ?
C4 C5 1.372(8) . ?
C5 C6 1.421(7) . ?
C6 C7 1.440(7) . ?
C8 C9 1.512(7) . ?
C10 C11 1.446(7) . ?
C11 C12 1.396(7) . ?
C11 C16 1.428(7) . ?
C12 C13 1.372(8) . ?
C13 C14 1.389(8) . ?
C14 C15 1.396(7) . ?
C15 C16 1.412(7) . ?
C17 C18 1.408(7) . ?
C17 C22 1.420(7) . ?
C18 C19 1.382(7) . ?
C19 C20 1.370(8) . ?
C20 C21 1.366(8) . ?
C21 C22 1.415(7) . ?
C22 C23 1.443(7) . ?
C24 C25 1.514(7) . ?
C26 C27 1.452(7) . ?
C27 C28 1.409(7) . ?
C27 C32 1.412(7) . ?
C28 C29 1.385(8) . ?
C29 C30 1.381(8) . ?
C30 C31 1.388(7) . ?
C31 C32 1.414(7) . ?
C33 C38 1.417(7) . ?
C33 C34 1.426(7) . ?
C34 C35 1.369(7) . ?
C35 C36 1.373(7) . ?
C36 C37 1.376(7) . ?
C37 C38 1.405(7) . ?
C38 C39 1.437(7) . ?
C40 C41 1.515(7) . ?
C42 C43 1.478(6) . ?
C43 C44 1.399(6) . ?
C43 C48 1.423(7) . ?
C44 C45 1.374(7) . ?
C45 C46 1.381(7) . ?
C46 C47 1.381(7) . ?
C47 C48 1.376(7) . ?

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
O1 Er1 O3 78.68(13) . . ?
O1 Er1 O4 101.56(12) . . ?
O3 Er1 O4 162.30(12) . . ?
O1 Er1 O2 158.55(12) . . ?
O3 Er1 O2 116.85(12) . . ?
O4 Er1 O2 68.37(12) . . ?
O1 Er1 N3 97.30(13) . . ?
O3 Er1 N3 72.94(13) . . ?
O4 Er1 N3 124.17(13) . . ?
O2 Er1 N3 75.18(13) . . ?
O1 Er1 N1 73.61(13) . . ?
O3 Er1 N1 87.08(13) . . ?
O4 Er1 N1 76.17(13) . . ?
O2 Er1 N1 119.57(13) . . ?
N3 Er1 N1 159.47(14) . . ?
O1 Er1 N2 131.73(13) . . ?
O3 Er1 N2 71.84(13) . . ?
O4 Er1 N2 96.10(12) . . ?
O2 Er1 N2 69.39(13) . . ?
N3 Er1 N2 109.03(14) . . ?
N1 Er1 N2 67.64(14) . . ?
O1 Er1 N4 72.25(13) . . ?
O3 Er1 N4 125.87(13) . . ?
O4 Er1 N4 69.92(12) . . ?
O2 Er1 N4 86.37(13) . . ?
N3 Er1 N4 66.90(14) . . ?
N1 Er1 N4 124.82(13) . . ?
N2 Er1 N4 155.37(14) . . ?
O5 Er2 O2 80.43(12) . . ?
O5 Er2 O4 109.83(12) . . ?
O2 Er2 O4 70.31(12) . . ?
O5 Er2 O6 137.37(12) . . ?
O2 Er2 O6 84.96(12) . . ?
O4 Er2 O6 102.30(12) . . ?
O5 Er2 O6 82.45(12) . 2_575 ?
O2 Er2 O6 118.33(12) . 2_575 ?
O4 Er2 O6 166.64(11) . 2_575 ?
O6 Er2 O6 69.82(14) . 2_575 ?
O5 Er2 N6 139.34(13) . . ?
O2 Er2 N6 137.99(13) . . ?
O4 Er2 N6 80.62(12) . . ?
O6 Er2 N6 72.09(12) . . ?
O6 Er2 N6 86.58(12) 2_575 . ?
O5 Er2 N5 74.26(12) . . ?
O2 Er2 N5 135.70(12) . . ?
O4 Er2 N5 84.80(13) . . ?
O6 Er2 N5 137.23(12) . . ?
O6 Er2 N5 93.88(12) 2_575 . ?
N6 Er2 N5 67.56(13) . . ?
O5 Er2 Er2 111.41(9) . 2_575 ?
O2 Er2 Er2 103.76(8) . 2_575 ?
O4 Er2 Er2 136.56(8) . 2_575 ?
O6 Er2 Er2 35.17(8) . 2_575 ?
O6 Er2 Er2 34.65(8) 2_575 2_575 ?
N6 Er2 Er2 77.12(9) . 2_575 ?
N5 Er2 Er2 119.09(9) . 2_575 ?
C7 N1 C8 118.1(4) . . ?
C7 N1 Er1 128.7(4) . . ?
C8 N1 Er1 113.2(3) . . ?
C10 N2 C9 119.6(4) . . ?
C10 N2 Er1 124.1(3) . . ?
C9 N2 Er1 114.7(3) . . ?
C23 N3 C24 116.2(5) . . ?
C23 N3 Er1 127.6(4) . . ?
C24 N3 Er1 115.4(3) . . ?
C26 N4 C25 118.8(4) . . ?
C26 N4 Er1 121.8(3) . . ?
C25 N4 Er1 117.1(3) . . ?
C39 N5 C40 115.8(4) . . ?
C39 N5 Er2 127.9(3) . . ?
C40 N5 Er2 116.3(3) . . ?
C42 N6 C41 116.9(4) . . ?
C42 N6 Er2 125.9(3) . . ?
C41 N6 Er2 116.8(3) . . ?
C1 O1 Er1 138.8(3) . . ?
C16 O2 Er2 132.5(3) . . ?
C16 O2 Er1 118.1(3) . . ?
Er2 O2 Er1 109.43(13) . . ?
C17 O3 Er1 133.8(3) . . ?
C32 O4 Er2 128.6(3) . . ?
C32 O4 Er1 112.2(3) . . ?
Er2 O4 Er1 109.57(13) . . ?
C33 O5 Er2 143.1(3) . . ?
C48 O6 Er2 121.6(3) . . ?
C48 O6 Er2 121.2(3) . 2_575 ?
Er2 O6 Er2 110.18(14) . 2_575 ?
O1 C1 C6 122.0(5) . . ?
O1 C1 C2 119.6(5) . . ?
C6 C1 C2 118.4(5) . . ?
C3 C2 C1 120.9(5) . . ?
C2 C3 C4 121.8(5) . . ?
C5 C4 C3 117.9(6) . . ?
C4 C5 C6 122.3(6) . . ?
C1 C6 C5 118.8(5) . . ?
C1 C6 C7 124.0(5) . . ?
C5 C6 C7 117.2(5) . . ?
N1 C7 C6 127.8(5) . . ?
N1 C8 C9 107.8(4) . . ?
N2 C9 C8 107.8(4) . . ?
N2 C10 C11 125.0(5) . . ?
C12 C11 C16 118.7(5) . . ?
C12 C11 C10 119.0(5) . . ?
C16 C11 C10 122.3(5) . . ?
C13 C12 C11 122.2(5) . . ?
C12 C13 C14 119.0(5) . . ?
C13 C14 C15 121.6(5) . . ?
C14 C15 C16 119.4(5) . . ?
O2 C16 C15 120.4(5) . . ?
O2 C16 C11 120.6(5) . . ?
C15 C16 C11 119.1(5) . . ?
O3 C17 C18 120.5(5) . . ?
O3 C17 C22 121.0(5) . . ?
C18 C17 C22 118.5(5) . . ?
C19 C18 C17 120.6(5) . . ?
C20 C19 C18 121.0(5) . . ?
C19 C20 C21 120.0(5) . . ?
C20 C21 C22 121.4(5) . . ?
C21 C22 C17 118.4(5) . . ?
C21 C22 C23 118.1(5) . . ?
C17 C22 C23 123.5(5) . . ?
N3 C23 C22 127.0(5) . . ?
N3 C24 C25 109.1(4) . . ?
N4 C25 C24 108.3(4) . . ?
N4 C26 C27 124.0(5) . . ?
C28 C27 C32 119.1(5) . . ?
C28 C27 C26 118.0(5) . . ?
C32 C27 C26 122.9(5) . . ?
C29 C28 C27 121.6(5) . . ?
C30 C29 C28 118.9(5) . . ?
C29 C30 C31 121.6(5) . . ?
C30 C31 C32 120.0(5) . . ?
O4 C32 C27 121.2(5) . . ?
O4 C32 C31 120.0(5) . . ?
C27 C32 C31 118.8(5) . . ?
O5 C33 C38 122.6(5) . . ?
O5 C33 C34 119.7(5) . . ?
C38 C33 C34 117.7(5) . . ?
C35 C34 C33 121.0(5) . . ?
C36 C35 C34 120.8(5) . . ?
C35 C36 C37 120.2(5) . . ?
C36 C37 C38 121.0(5) . . ?
C37 C38 C33 119.2(5) . . ?
C37 C38 C39 118.3(5) . . ?
C33 C38 C39 122.5(5) . . ?
N5 C39 C38 129.2(5) . . ?
N5 C40 C41 109.5(4) . . ?
N6 C41 C40 108.8(4) . . ?
N6 C42 C43 125.1(5) . . ?
C44 C43 C48 119.2(5) . . ?
C44 C43 C42 117.8(4) . . ?
C48 C43 C42 122.9(4) . . ?
C45 C44 C43 121.4(5) . . ?
C44 C45 C46 118.7(5) . . ?
C47 C46 C45 121.2(5) . . ?
C48 C47 C46 121.3(5) . . ?
O6 C48 C47 120.9(4) . . ?
O6 C48 C43 120.9(4) . . ?
C47 C48 C43 118.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.218

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.971 0.500 510.0 115.5
2 0.451 0.056 0.982 8.2 1.1
3 0.560 0.931 0.022 6.9 0.6
_platon_squeeze_details          
;
;

# Attachment '- complex2.cif'

data_squeezedb
_database_code_depnum_ccdc_archive 'CCDC 860084'
#TrackingRef '- complex2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H84 Gd4 N12 O12'
_chemical_formula_weight         2226.75

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4952(10)
_cell_length_b                   14.1163(9)
_cell_length_c                   15.6159(11)
_cell_angle_alpha                69.947(4)
_cell_angle_beta                 79.251(5)
_cell_angle_gamma                63.093(4)
_cell_volume                     2490.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2911
_cell_measurement_theta_min      3.4775
_cell_measurement_theta_max      26.4765

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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 scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20852
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.1400
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         28.32
_reflns_number_total             11840
_reflns_number_gt                7940
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0708P)^2^+5.4940P] 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         11840
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
Gd1 Gd 0.78644(4) 0.19825(4) 0.26419(3) 0.01769(13) Uani 1 1 d . . .
Gd2 Gd 0.55870(4) 0.46304(4) 0.11806(3) 0.01587(13) Uani 1 1 d . . .
N1 N 0.7975(7) 0.0998(7) 0.1504(6) 0.0210(18) Uani 1 1 d . . .
N2 N 0.6961(7) 0.0622(6) 0.3241(6) 0.0210(18) Uani 1 1 d . . .
N3 N 0.9341(7) 0.2725(6) 0.2139(6) 0.0246(19) Uani 1 1 d . . .
N4 N 0.7426(7) 0.3711(6) 0.3127(6) 0.0204(18) Uani 1 1 d . . .
N5 N 0.4472(6) 0.5904(6) 0.2165(5) 0.0174(17) Uani 1 1 d . . .
N6 N 0.3662(7) 0.4748(6) 0.1580(5) 0.0211(19) Uani 1 1 d . . .
O1 O 0.7401(6) 0.3265(5) 0.1118(5) 0.0206(15) Uani 1 1 d . . .
O2 O 0.7905(6) 0.1398(6) 0.4167(5) 0.0275(18) Uani 1 1 d . . .
O3 O 0.9554(6) 0.0491(5) 0.2788(5) 0.0253(17) Uani 1 1 d . . .
O4 O 0.5907(5) 0.3198(5) 0.2563(5) 0.0182(14) Uani 1 1 d . . .
O5 O 0.6519(5) 0.5605(5) 0.1130(5) 0.0188(15) Uani 1 1 d . . .
O6 O 0.5157(5) 0.3945(5) 0.0189(5) 0.0180(14) Uani 1 1 d . . .
C1 C 0.8166(8) 0.3118(9) 0.0440(7) 0.022(2) Uani 1 1 d . . .
C2 C 0.8460(8) 0.3976(8) -0.0072(7) 0.022(2) Uani 1 1 d . . .
H2 H 0.8103 0.4670 0.0056 0.027 Uiso 1 1 calc R . .
C3 C 0.9290(9) 0.3834(9) -0.0788(8) 0.028(2) Uani 1 1 d . . .
H3 H 0.9514 0.4414 -0.1112 0.034 Uiso 1 1 calc R . .
C4 C 0.9767(9) 0.2847(9) -0.1009(8) 0.031(3) Uani 1 1 d . . .
H4 H 1.0310 0.2747 -0.1494 0.037 Uiso 1 1 calc R . .
C5 C 0.9447(8) 0.2020(9) -0.0522(7) 0.026(2) Uani 1 1 d . . .
H5 H 0.9764 0.1353 -0.0691 0.031 Uiso 1 1 calc R . .
C6 C 0.8671(9) 0.2104(9) 0.0216(7) 0.026(2) Uani 1 1 d . . .
C7 C 0.8385(8) 0.1165(8) 0.0684(8) 0.023(2) Uani 1 1 d . . .
H7 H 0.8508 0.0654 0.0366 0.028 Uiso 1 1 calc R . .
C8 C 0.7720(9) 0.0027(8) 0.1904(8) 0.028(2) Uani 1 1 d . . .
H8A H 0.8363 -0.0612 0.2241 0.033 Uiso 1 1 calc R . .
H8B H 0.7566 -0.0182 0.1416 0.033 Uiso 1 1 calc R . .
C9 C 0.6733(9) 0.0307(9) 0.2533(7) 0.026(2) Uani 1 1 d . . .
H9A H 0.6085 0.0929 0.2190 0.031 Uiso 1 1 calc R . .
H9B H 0.6553 -0.0343 0.2812 0.031 Uiso 1 1 calc R . .
C10 C 0.6689(8) 0.0189(8) 0.4063(7) 0.025(2) Uani 1 1 d . . .
H10 H 0.6359 -0.0306 0.4144 0.030 Uiso 1 1 calc R . .
C11 C 0.6833(9) 0.0375(9) 0.4884(8) 0.028(2) Uani 1 1 d . . .
C12 C 0.6324(10) -0.0069(9) 0.5697(8) 0.032(3) Uani 1 1 d . . .
H12 H 0.5891 -0.0433 0.5672 0.039 Uiso 1 1 calc R . .
C13 C 0.6440(10) 0.0012(9) 0.6529(8) 0.036(3) Uani 1 1 d . . .
H13 H 0.6114 -0.0311 0.7074 0.043 Uiso 1 1 calc R . .
C14 C 0.7047(11) 0.0577(10) 0.6541(8) 0.039(3) Uani 1 1 d . . .
H14 H 0.7132 0.0645 0.7105 0.046 Uiso 1 1 calc R . .
C15 C 0.7528(10) 0.1041(9) 0.5761(7) 0.029(3) Uani 1 1 d . . .
H15 H 0.7946 0.1416 0.5796 0.035 Uiso 1 1 calc R . .
C16 C 0.7414(9) 0.0972(8) 0.4905(7) 0.024(2) Uani 1 1 d . . .
C17 C 1.0451(8) 0.0309(8) 0.2219(7) 0.021(2) Uani 1 1 d . . .
C18 C 1.1059(9) -0.0773(9) 0.2096(8) 0.027(2) Uani 1 1 d . . .
H18 H 1.0830 -0.1348 0.2431 0.033 Uiso 1 1 calc R . .
C19 C 1.1982(9) -0.0996(9) 0.1494(8) 0.030(3) Uani 1 1 d . . .
H19 H 1.2352 -0.1707 0.1397 0.036 Uiso 1 1 calc R . .
C20 C 1.2354(8) -0.0197(8) 0.1046(8) 0.027(2) Uani 1 1 d . . .
H20 H 1.2996 -0.0358 0.0651 0.032 Uiso 1 1 calc R . .
C21 C 1.1798(9) 0.0843(8) 0.1166(7) 0.027(2) Uani 1 1 d . . .
H21 H 1.2078 0.1383 0.0847 0.033 Uiso 1 1 calc R . .
C22 C 1.0845(8) 0.1151(8) 0.1730(7) 0.020(2) Uani 1 1 d . . .
C23 C 1.0310(9) 0.2275(8) 0.1789(7) 0.025(2) Uani 1 1 d . . .
H23 H 1.0714 0.2719 0.1547 0.030 Uiso 1 1 calc R . .
C24 C 0.8933(9) 0.3891(7) 0.2090(7) 0.024(2) Uani 1 1 d . . .
H24A H 0.8436 0.4364 0.1571 0.029 Uiso 1 1 calc R . .
H24B H 0.9567 0.4093 0.1986 0.029 Uiso 1 1 calc R . .
C25 C 0.8308(9) 0.4095(8) 0.2961(8) 0.026(2) Uani 1 1 d . . .
H25A H 0.8818 0.3684 0.3475 0.032 Uiso 1 1 calc R . .
H25B H 0.7981 0.4897 0.2905 0.032 Uiso 1 1 calc R . .
C26 C 0.6632(8) 0.4025(8) 0.3656(8) 0.027(2) Uani 1 1 d . . .
H26 H 0.6598 0.4571 0.3899 0.032 Uiso 1 1 calc R . .
C27 C 0.5723(8) 0.3652(8) 0.3959(8) 0.024(2) Uani 1 1 d . . .
C28 C 0.5193(9) 0.3678(9) 0.4817(8) 0.028(2) Uani 1 1 d . . .
H28 H 0.5374 0.3994 0.5179 0.034 Uiso 1 1 calc R . .
C29 C 0.4418(9) 0.3254(9) 0.5142(9) 0.036(3) Uani 1 1 d . . .
H29 H 0.4082 0.3252 0.5733 0.043 Uiso 1 1 calc R . .
C30 C 0.4127(9) 0.2827(10) 0.4601(8) 0.038(3) Uani 1 1 d . . .
H30 H 0.3585 0.2537 0.4827 0.045 Uiso 1 1 calc R . .
C31 C 0.4602(8) 0.2811(8) 0.3751(7) 0.022(2) Uani 1 1 d . . .
H31 H 0.4378 0.2525 0.3391 0.026 Uiso 1 1 calc R . .
C32 C 0.5426(8) 0.3219(8) 0.3402(8) 0.022(2) Uani 1 1 d . . .
C33 C 0.6428(8) 0.6460(7) 0.1335(7) 0.018(2) Uani 1 1 d . . .
C34 C 0.7243(8) 0.6887(7) 0.0985(7) 0.024(2) Uani 1 1 d . . .
H34 H 0.7844 0.6532 0.0613 0.028 Uiso 1 1 calc R . .
C35 C 0.7193(9) 0.7800(8) 0.1166(8) 0.027(2) Uani 1 1 d . . .
H35 H 0.7742 0.8075 0.0914 0.033 Uiso 1 1 calc R . .
C36 C 0.6308(9) 0.8317(9) 0.1734(8) 0.029(2) Uani 1 1 d . . .
H36 H 0.6262 0.8943 0.1870 0.034 Uiso 1 1 calc R . .
C37 C 0.5508(8) 0.7910(8) 0.2091(8) 0.026(2) Uani 1 1 d . . .
H37 H 0.4907 0.8277 0.2458 0.031 Uiso 1 1 calc R . .
C38 C 0.5562(8) 0.6979(7) 0.1927(7) 0.022(2) Uani 1 1 d . . .
C39 C 0.4672(8) 0.6646(7) 0.2288(7) 0.018(2) Uani 1 1 d . . .
H39 H 0.4149 0.7043 0.2680 0.022 Uiso 1 1 calc R . .
C40 C 0.3463(8) 0.5776(8) 0.2619(7) 0.020(2) Uani 1 1 d . . .
H40A H 0.2966 0.6437 0.2823 0.024 Uiso 1 1 calc R . .
H40B H 0.3668 0.5115 0.3164 0.024 Uiso 1 1 calc R . .
C41 C 0.2867(8) 0.5646(7) 0.1974(7) 0.019(2) Uani 1 1 d . . .
H41A H 0.2247 0.5459 0.2304 0.023 Uiso 1 1 calc R . .
H41B H 0.2553 0.6352 0.1480 0.023 Uiso 1 1 calc R . .
C42 C 0.3341(8) 0.4022(7) 0.1573(7) 0.020(2) Uani 1 1 d . . .
H42 H 0.2625 0.4099 0.1837 0.024 Uiso 1 1 calc R . .
C43 C 0.3974(8) 0.3092(7) 0.1200(7) 0.018(2) Uani 1 1 d . . .
C44 C 0.3681(9) 0.2218(8) 0.1447(7) 0.023(2) Uani 1 1 d . . .
H44 H 0.3067 0.2243 0.1866 0.028 Uiso 1 1 calc R . .
C45 C 0.4221(8) 0.1314(8) 0.1127(7) 0.020(2) Uani 1 1 d . . .
H45 H 0.4000 0.0719 0.1331 0.025 Uiso 1 1 calc R . .
C46 C 0.5107(9) 0.1288(8) 0.0491(7) 0.024(2) Uani 1 1 d . . .
H46 H 0.5496 0.0669 0.0258 0.029 Uiso 1 1 calc R . .
C47 C 0.5414(8) 0.2158(7) 0.0202(7) 0.019(2) Uani 1 1 d . . .
H47 H 0.6013 0.2129 -0.0234 0.023 Uiso 1 1 calc R . .
C48 C 0.4872(7) 0.3084(7) 0.0529(6) 0.0122(17) Uiso 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
Gd1 0.0148(3) 0.0148(2) 0.0225(3) -0.0064(2) -0.00388(19) -0.00359(18)
Gd2 0.0145(3) 0.0123(2) 0.0190(3) -0.0055(2) -0.00263(19) -0.00277(17)
N1 0.020(4) 0.025(4) 0.021(5) -0.014(4) 0.002(3) -0.008(3)
N2 0.024(5) 0.017(4) 0.021(5) -0.007(4) -0.008(4) -0.004(3)
N3 0.013(4) 0.016(4) 0.039(6) -0.008(4) 0.002(4) -0.002(3)
N4 0.014(4) 0.014(4) 0.028(5) -0.009(4) -0.006(3) 0.002(3)
N5 0.013(4) 0.022(4) 0.018(4) -0.003(3) -0.001(3) -0.010(3)
N6 0.030(5) 0.010(4) 0.011(4) -0.001(3) -0.009(3) 0.004(3)
O1 0.029(4) 0.021(3) 0.013(4) -0.006(3) 0.000(3) -0.011(3)
O2 0.035(4) 0.021(4) 0.027(4) -0.004(3) -0.017(3) -0.009(3)
O3 0.015(4) 0.017(3) 0.036(5) -0.003(3) -0.008(3) -0.002(3)
O4 0.017(3) 0.018(3) 0.016(4) -0.007(3) -0.002(3) -0.003(3)
O5 0.013(3) 0.010(3) 0.026(4) -0.004(3) -0.004(3) 0.002(2)
O6 0.016(3) 0.018(3) 0.017(4) -0.004(3) -0.004(3) -0.004(3)
C1 0.023(5) 0.030(5) 0.007(5) -0.002(4) 0.000(4) -0.008(4)
C2 0.016(5) 0.024(5) 0.026(6) -0.010(5) -0.006(4) -0.004(4)
C3 0.023(6) 0.028(6) 0.035(7) -0.010(5) -0.006(5) -0.008(4)
C4 0.030(6) 0.036(6) 0.022(6) -0.005(5) 0.001(5) -0.012(5)
C5 0.016(5) 0.029(6) 0.024(6) -0.010(5) -0.008(4) 0.002(4)
C6 0.024(6) 0.029(6) 0.018(6) -0.012(5) -0.002(4) 0.000(4)
C7 0.015(5) 0.019(5) 0.033(6) -0.014(5) -0.009(4) 0.003(4)
C8 0.036(6) 0.015(5) 0.032(7) -0.013(5) -0.005(5) -0.006(4)
C9 0.032(6) 0.032(6) 0.023(6) -0.014(5) -0.001(5) -0.018(5)
C10 0.023(6) 0.025(5) 0.024(6) -0.001(5) -0.009(4) -0.008(4)
C11 0.030(6) 0.027(6) 0.019(6) -0.005(5) 0.002(4) -0.007(5)
C12 0.040(7) 0.029(6) 0.023(6) 0.002(5) -0.005(5) -0.017(5)
C13 0.045(7) 0.032(6) 0.014(6) -0.009(5) 0.009(5) -0.004(5)
C14 0.042(8) 0.034(6) 0.019(6) -0.008(5) -0.010(5) 0.005(5)
C15 0.038(7) 0.031(6) 0.015(6) -0.004(5) -0.011(5) -0.009(5)
C16 0.032(6) 0.018(5) 0.012(5) 0.006(4) -0.012(4) -0.005(4)
C17 0.017(5) 0.024(5) 0.018(5) -0.010(4) -0.003(4) -0.003(4)
C18 0.032(6) 0.026(5) 0.030(6) -0.011(5) -0.002(5) -0.014(5)
C19 0.031(6) 0.024(5) 0.034(7) -0.009(5) -0.005(5) -0.009(5)
C20 0.016(5) 0.030(6) 0.031(7) -0.019(5) 0.006(4) -0.002(4)
C21 0.026(6) 0.025(5) 0.026(6) -0.010(5) -0.003(4) -0.003(4)
C22 0.014(5) 0.016(5) 0.023(6) 0.006(4) -0.008(4) -0.006(4)
C23 0.034(6) 0.021(5) 0.026(6) 0.003(4) -0.013(5) -0.019(4)
C24 0.026(6) 0.011(4) 0.028(6) -0.003(4) -0.006(4) -0.001(4)
C25 0.025(6) 0.020(5) 0.037(7) -0.012(5) -0.006(5) -0.007(4)
C26 0.017(5) 0.022(5) 0.044(7) -0.011(5) -0.009(5) -0.008(4)
C27 0.018(5) 0.017(5) 0.031(6) -0.014(5) 0.005(4) 0.000(4)
C28 0.033(6) 0.028(6) 0.021(6) -0.010(5) 0.004(4) -0.012(5)
C29 0.014(6) 0.027(6) 0.052(8) -0.008(6) 0.003(5) 0.000(4)
C30 0.020(6) 0.044(7) 0.025(7) 0.005(6) 0.000(5) -0.005(5)
C31 0.018(5) 0.019(5) 0.024(6) 0.000(4) -0.007(4) -0.007(4)
C32 0.010(5) 0.018(5) 0.031(6) -0.006(4) -0.011(4) 0.003(4)
C33 0.018(5) 0.014(4) 0.023(6) -0.013(4) -0.004(4) 0.000(4)
C34 0.022(5) 0.012(4) 0.031(6) 0.002(4) -0.003(4) -0.007(4)
C35 0.028(6) 0.030(6) 0.031(6) -0.006(5) -0.008(5) -0.018(5)
C36 0.028(6) 0.028(6) 0.039(7) -0.021(5) 0.000(5) -0.011(4)
C37 0.016(5) 0.030(6) 0.038(7) -0.013(5) -0.009(4) -0.010(4)
C38 0.021(5) 0.013(4) 0.029(6) -0.009(4) -0.001(4) -0.004(4)
C39 0.011(5) 0.016(4) 0.026(6) -0.009(4) -0.004(4) -0.001(3)
C40 0.018(5) 0.014(4) 0.019(5) -0.008(4) 0.003(4) 0.002(4)
C41 0.012(5) 0.017(5) 0.032(6) -0.010(4) -0.001(4) -0.007(4)
C42 0.016(5) 0.016(4) 0.016(5) -0.006(4) -0.002(4) 0.004(4)
C43 0.021(5) 0.014(4) 0.015(5) -0.006(4) -0.002(4) -0.003(4)
C44 0.031(6) 0.024(5) 0.021(6) -0.008(4) 0.000(4) -0.016(4)
C45 0.024(5) 0.020(5) 0.022(6) 0.000(4) -0.007(4) -0.015(4)
C46 0.032(6) 0.022(5) 0.022(6) -0.010(5) 0.001(4) -0.014(4)
C47 0.017(5) 0.008(4) 0.022(5) 0.004(4) -0.007(4) 0.001(3)

_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
Gd1 O2 2.240(8) . ?
Gd1 O3 2.281(6) . ?
Gd1 O4 2.411(6) . ?
Gd1 O1 2.431(7) . ?
Gd1 N3 2.535(9) . ?
Gd1 N2 2.552(9) . ?
Gd1 N1 2.554(8) . ?
Gd1 N4 2.582(7) . ?
Gd1 Gd2 3.8722(7) . ?
Gd2 O5 2.221(7) . ?
Gd2 O1 2.342(7) . ?
Gd2 O4 2.345(7) . ?
Gd2 O6 2.354(6) . ?
Gd2 O6 2.377(6) 2_665 ?
Gd2 N6 2.498(9) . ?
Gd2 N5 2.538(8) . ?
Gd2 Gd2 3.9036(10) 2_665 ?
N1 C7 1.284(13) . ?
N1 C8 1.465(14) . ?
N2 C10 1.282(14) . ?
N2 C9 1.449(12) . ?
N3 C23 1.278(13) . ?
N3 C24 1.458(11) . ?
N4 C26 1.232(14) . ?
N4 C25 1.467(13) . ?
N5 C39 1.274(12) . ?
N5 C40 1.470(13) . ?
N6 C42 1.284(13) . ?
N6 C41 1.481(11) . ?
O1 C1 1.333(12) . ?
O2 C16 1.314(13) . ?
O3 C17 1.340(12) . ?
O4 C32 1.353(12) . ?
O5 C33 1.301(10) . ?
O6 C48 1.347(11) . ?
O6 Gd2 2.377(6) 2_665 ?
C1 C2 1.384(15) . ?
C1 C6 1.417(14) . ?
C2 C3 1.425(15) . ?
C3 C4 1.382(14) . ?
C4 C5 1.361(16) . ?
C5 C6 1.404(15) . ?
C6 C7 1.460(16) . ?
C8 C9 1.482(15) . ?
C10 C11 1.456(14) . ?
C11 C16 1.398(16) . ?
C11 C12 1.411(16) . ?
C12 C13 1.386(15) . ?
C13 C14 1.384(19) . ?
C14 C15 1.370(18) . ?
C15 C16 1.416(13) . ?
C17 C18 1.432(13) . ?
C17 C22 1.442(14) . ?
C18 C19 1.396(16) . ?
C19 C20 1.362(16) . ?
C20 C21 1.376(13) . ?
C21 C22 1.397(15) . ?
C22 C23 1.445(13) . ?
C24 C25 1.504(15) . ?
C26 C27 1.485(15) . ?
C27 C28 1.401(15) . ?
C27 C32 1.417(14) . ?
C28 C29 1.367(16) . ?
C29 C30 1.385(17) . ?
C30 C31 1.365(15) . ?
C31 C32 1.415(15) . ?
C33 C34 1.421(14) . ?
C33 C38 1.430(13) . ?
C34 C35 1.381(13) . ?
C35 C36 1.417(15) . ?
C36 C37 1.387(15) . ?
C37 C38 1.391(13) . ?
C38 C39 1.434(14) . ?
C40 C41 1.504(13) . ?
C42 C43 1.455(12) . ?
C43 C44 1.373(14) . ?
C43 C48 1.445(13) . ?
C44 C45 1.367(13) . ?
C45 C46 1.400(14) . ?
C46 C47 1.377(14) . ?
C47 C48 1.399(12) . ?

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 Gd1 O3 81.7(3) . . ?
O2 Gd1 O4 96.0(2) . . ?
O3 Gd1 O4 165.3(2) . . ?
O2 Gd1 O1 158.6(2) . . ?
O3 Gd1 O1 116.8(3) . . ?
O4 Gd1 O1 68.9(2) . . ?
O2 Gd1 N3 104.1(3) . . ?
O3 Gd1 N3 72.5(3) . . ?
O4 Gd1 N3 122.0(2) . . ?
O1 Gd1 N3 73.8(3) . . ?
O2 Gd1 N2 71.8(3) . . ?
O3 Gd1 N2 88.3(3) . . ?
O4 Gd1 N2 77.2(2) . . ?
O1 Gd1 N2 117.0(2) . . ?
N3 Gd1 N2 160.7(2) . . ?
O2 Gd1 N1 131.0(3) . . ?
O3 Gd1 N1 73.0(2) . . ?
O4 Gd1 N1 98.4(2) . . ?
O1 Gd1 N1 68.2(2) . . ?
N3 Gd1 N1 107.0(3) . . ?
N2 Gd1 N1 66.3(3) . . ?
O2 Gd1 N4 74.3(3) . . ?
O3 Gd1 N4 124.0(2) . . ?
O4 Gd1 N4 68.7(2) . . ?
O1 Gd1 N4 85.8(2) . . ?
N3 Gd1 N4 65.8(3) . . ?
N2 Gd1 N4 128.3(3) . . ?
N1 Gd1 N4 153.8(3) . . ?
O2 Gd1 Gd2 126.34(18) . . ?
O3 Gd1 Gd2 151.7(2) . . ?
O4 Gd1 Gd2 34.93(17) . . ?
O1 Gd1 Gd2 35.02(16) . . ?
N3 Gd1 Gd2 94.25(18) . . ?
N2 Gd1 Gd2 103.29(17) . . ?
N1 Gd1 Gd2 87.95(18) . . ?
N4 Gd1 Gd2 68.30(17) . . ?
O5 Gd2 O1 81.1(2) . . ?
O5 Gd2 O4 109.3(2) . . ?
O1 Gd2 O4 71.5(2) . . ?
O5 Gd2 O6 138.4(3) . . ?
O1 Gd2 O6 85.9(2) . . ?
O4 Gd2 O6 103.6(2) . . ?
O5 Gd2 O6 83.0(2) . 2_665 ?
O1 Gd2 O6 118.2(2) . 2_665 ?
O4 Gd2 O6 166.1(2) . 2_665 ?
O6 Gd2 O6 68.8(3) . 2_665 ?
O5 Gd2 N6 138.2(2) . . ?
O1 Gd2 N6 138.4(2) . . ?
O4 Gd2 N6 80.2(2) . . ?
O6 Gd2 N6 71.5(2) . . ?
O6 Gd2 N6 86.2(2) 2_665 . ?
O5 Gd2 N5 73.5(2) . . ?
O1 Gd2 N5 136.9(2) . . ?
O4 Gd2 N5 84.8(2) . . ?
O6 Gd2 N5 135.4(2) . . ?
O6 Gd2 N5 92.8(2) 2_665 . ?
N6 Gd2 N5 66.9(2) . . ?
O5 Gd2 Gd1 90.01(15) . . ?
O1 Gd2 Gd1 36.56(17) . . ?
O4 Gd2 Gd1 36.06(16) . . ?
O6 Gd2 Gd1 102.50(15) . . ?
O6 Gd2 Gd1 154.77(16) 2_665 . ?
N6 Gd2 Gd1 114.25(17) . . ?
N5 Gd2 Gd1 108.47(17) . . ?
O5 Gd2 Gd2 112.15(17) . 2_665 ?
O1 Gd2 Gd2 104.18(16) . 2_665 ?
O4 Gd2 Gd2 137.10(16) . 2_665 ?
O6 Gd2 Gd2 34.59(16) . 2_665 ?
O6 Gd2 Gd2 34.20(15) 2_665 2_665 ?
N6 Gd2 Gd2 76.60(18) . 2_665 ?
N5 Gd2 Gd2 117.32(17) . 2_665 ?
Gd1 Gd2 Gd2 132.947(19) . 2_665 ?
C7 N1 C8 118.4(8) . . ?
C7 N1 Gd1 126.4(7) . . ?
C8 N1 Gd1 114.3(6) . . ?
C10 N2 C9 116.8(9) . . ?
C10 N2 Gd1 129.4(7) . . ?
C9 N2 Gd1 113.8(7) . . ?
C23 N3 C24 117.0(9) . . ?
C23 N3 Gd1 128.1(7) . . ?
C24 N3 Gd1 113.8(6) . . ?
C26 N4 C25 120.7(8) . . ?
C26 N4 Gd1 120.3(7) . . ?
C25 N4 Gd1 116.8(6) . . ?
C39 N5 C40 117.3(8) . . ?
C39 N5 Gd2 127.6(7) . . ?
C40 N5 Gd2 115.1(5) . . ?
C42 N6 C41 116.9(9) . . ?
C42 N6 Gd2 125.4(6) . . ?
C41 N6 Gd2 117.2(6) . . ?
C1 O1 Gd2 132.4(6) . . ?
C1 O1 Gd1 119.1(6) . . ?
Gd2 O1 Gd1 108.4(3) . . ?
C16 O2 Gd1 142.5(7) . . ?
C17 O3 Gd1 130.2(6) . . ?
C32 O4 Gd2 130.1(5) . . ?
C32 O4 Gd1 111.6(5) . . ?
Gd2 O4 Gd1 109.0(3) . . ?
C33 O5 Gd2 142.3(6) . . ?
C48 O6 Gd2 120.1(5) . . ?
C48 O6 Gd2 121.7(5) . 2_665 ?
Gd2 O6 Gd2 111.2(3) . 2_665 ?
O1 C1 C2 119.8(9) . . ?
O1 C1 C6 121.3(10) . . ?
C2 C1 C6 118.9(10) . . ?
C1 C2 C3 120.9(9) . . ?
C4 C3 C2 119.7(11) . . ?
C5 C4 C3 119.0(11) . . ?
C4 C5 C6 123.3(10) . . ?
C5 C6 C1 118.1(10) . . ?
C5 C6 C7 118.5(9) . . ?
C1 C6 C7 123.3(10) . . ?
N1 C7 C6 123.2(9) . . ?
N1 C8 C9 108.8(8) . . ?
N2 C9 C8 109.6(9) . . ?
N2 C10 C11 127.0(10) . . ?
C16 C11 C12 119.4(10) . . ?
C16 C11 C10 124.1(10) . . ?
C12 C11 C10 116.4(11) . . ?
C13 C12 C11 121.9(12) . . ?
C14 C13 C12 117.9(12) . . ?
C15 C14 C13 121.7(11) . . ?
C14 C15 C16 121.2(12) . . ?
O2 C16 C11 121.7(9) . . ?
O2 C16 C15 120.3(11) . . ?
C11 C16 C15 117.8(11) . . ?
O3 C17 C18 118.9(10) . . ?
O3 C17 C22 123.0(8) . . ?
C18 C17 C22 118.1(9) . . ?
C19 C18 C17 121.1(10) . . ?
C20 C19 C18 120.1(10) . . ?
C19 C20 C21 120.0(10) . . ?
C20 C21 C22 123.7(11) . . ?
C21 C22 C17 116.9(9) . . ?
C21 C22 C23 119.3(10) . . ?
C17 C22 C23 123.8(9) . . ?
N3 C23 C22 125.7(10) . . ?
N3 C24 C25 110.5(9) . . ?
N4 C25 C24 108.0(8) . . ?
N4 C26 C27 127.7(9) . . ?
C28 C27 C32 119.8(10) . . ?
C28 C27 C26 119.9(10) . . ?
C32 C27 C26 120.2(10) . . ?
C29 C28 C27 120.9(11) . . ?
C28 C29 C30 119.5(12) . . ?
C31 C30 C29 121.5(12) . . ?
C30 C31 C32 120.6(10) . . ?
O4 C32 C31 120.9(9) . . ?
O4 C32 C27 121.5(10) . . ?
C31 C32 C27 117.7(10) . . ?
O5 C33 C34 119.2(9) . . ?
O5 C33 C38 123.2(9) . . ?
C34 C33 C38 117.6(8) . . ?
C35 C34 C33 122.4(10) . . ?
C34 C35 C36 118.8(10) . . ?
C37 C36 C35 119.9(9) . . ?
C36 C37 C38 121.7(10) . . ?
C37 C38 C33 119.5(10) . . ?
C37 C38 C39 118.0(9) . . ?
C33 C38 C39 122.2(8) . . ?
N5 C39 C38 130.2(9) . . ?
N5 C40 C41 110.1(8) . . ?
N6 C41 C40 109.1(7) . . ?
N6 C42 C43 126.0(10) . . ?
C44 C43 C48 118.2(8) . . ?
C44 C43 C42 119.8(10) . . ?
C48 C43 C42 121.9(9) . . ?
C45 C44 C43 123.9(10) . . ?
C44 C45 C46 118.3(9) . . ?
C47 C46 C45 120.1(9) . . ?
C46 C47 C48 122.1(10) . . ?
O6 C48 C47 120.1(8) . . ?
O6 C48 C43 122.4(7) . . ?
C47 C48 C43 117.4(8) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         2.563
_refine_diff_density_min         -4.889
_refine_diff_density_rms         0.223

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 -0.033 0.500 517.3 40.7
2 0.042 0.451 0.018 8.2 0.2
3 0.942 0.567 0.975 5.9 -0.1
_platon_squeeze_details          
;
;