Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_Compound_1a 
_database_code_CSD                  181475

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Lin, Wenbin'
'Cui, Yong'
'Ngo, Helen L.'
'White, Peter S.'

_publ_contact_author_name     	'Prof Wenbin Lin'  
_publ_contact_author_address 
;
Department of Chemistry, CB#3290
University of North Carolina
Kenan and Venable Laboratories
Chapel Hill
North Carolina
27599
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'WLIN@UNC.EDU'

_publ_section_title		
;
Chiral, Porous 3D Lanthanide Coordination Networks with An
Unprecedented 4966 Topology
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C108 H108 Cl6 Gd2 N6 O22' 
_chemical_formula_weight          2369.20 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'Gd'  'Gd'  -0.1653   3.9035 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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' 
'Cl'  'Cl'   0.1484   0.1585 
'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' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 

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

_cell_length_a                    12.816(3) 
_cell_length_b                    34.481(7) 
_cell_length_c                    24.816(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      10967(4) 
_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        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.435 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4816 
_exptl_absorpt_coefficient_mu     1.416 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             62539 
_diffrn_reflns_av_R_equivalents   0.0431 
_diffrn_reflns_av_sigmaI/netI     0.0375 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -43 
_diffrn_reflns_limit_k_max        44 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        26 
_diffrn_reflns_theta_min          1.18 
_diffrn_reflns_theta_max          28.53 
_reflns_number_total              12076 
_reflns_number_gt                 9951 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_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^)+(0.0771P)^2^+16.2770P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.003(12) 
_refine_ls_number_reflns          12076 
_refine_ls_number_parameters      600 
_refine_ls_number_restraints      39 
_refine_ls_R_factor_all           0.0677 
_refine_ls_R_factor_gt            0.0450 
_refine_ls_wR_factor_ref          0.1324 
_refine_ls_wR_factor_gt           0.1144 
_refine_ls_goodness_of_fit_ref    1.118 
_refine_ls_restrained_S_all       1.122 
_refine_ls_shift/su_max           0.005 
_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 
Gd Gd 0.65399(2) 0.114963(7) 0.214285(10) 0.03462(8) Uani 1 1 d . . . 
O1 O 0.6832(5) 0.12177(15) 0.11758(17) 0.0690(16) Uani 1 1 d . . . 
O2 O 0.7482(4) 0.16811(13) 0.16739(18) 0.0491(11) Uani 1 1 d . . . 
O3 O 0.7415(4) 0.27317(14) 0.0151(2) 0.0570(12) Uani 1 1 d . . . 
O4 O 1.0260(4) 0.33947(16) -0.1875(2) 0.0646(14) Uani 1 1 d . . . 
O5 O 0.8596(3) 0.34223(13) -0.2149(2) 0.0549(10) Uani 1 1 d . . . 
O6 O 0.9718(4) 0.27093(14) -0.00803(19) 0.0559(12) Uani 1 1 d . . . 
O7 O 0.5152(5) 0.07824(18) 0.1901(2) 0.083(2) Uani 1 1 d . . . 
O8 O 0.3490(5) 0.07038(15) 0.2118(2) 0.0724(14) Uani 1 1 d . . . 
O9 O 0.5200(5) 0.05412(19) -0.0082(2) 0.0809(18) Uani 1 1 d . . . 
O10 O 0.8270(3) 0.11795(15) 0.25345(18) 0.0555(11) Uani 1 1 d . . . 
N1 N 0.7519(7) 0.05522(19) 0.1818(3) 0.084(3) Uani 1 1 d G . . 
C40 C 0.8438(8) 0.0421(3) 0.2053(5) 0.39(3) Uani 1 1 d GU . . 
H40A H 0.8714 0.0549 0.2350 0.470 Uiso 1 1 calc R . . 
C41 C 0.8946(10) 0.0099(4) 0.1842(7) 0.43(3) Uani 1 1 d GU . . 
H41A H 0.9562 0.0011 0.1999 0.512 Uiso 1 1 calc R . . 
C42 C 0.8535(14) -0.0092(3) 0.1397(6) 0.286(18) Uani 1 1 d GU . . 
H42A H 0.8874 -0.0308 0.1257 0.343 Uiso 1 1 calc R . . 
C43 C 0.7615(15) 0.0039(4) 0.1163(5) 0.32(2) Uani 1 1 d GU . . 
H43A H 0.7339 -0.0089 0.0865 0.387 Uiso 1 1 calc R . . 
C44 C 0.7107(11) 0.0361(3) 0.1374(5) 0.59(4) Uani 1 1 d GU . . 
H44A H 0.6491 0.0449 0.1217 0.706 Uiso 1 1 calc R . . 
N2 N 0.9291(5) 0.1467(2) 0.3171(3) 0.0673(17) Uani 1 1 d . . . 
C1 C 0.8186(5) 0.21747(18) -0.0203(3) 0.0433(14) Uani 1 1 d . . . 
C2 C 0.7645(5) 0.23464(18) 0.0214(3) 0.0435(13) Uani 1 1 d . . . 
C3 C 0.7383(5) 0.21365(19) 0.0682(3) 0.0454(14) Uani 1 1 d . . . 
H3A H 0.7043 0.2260 0.0965 0.055 Uiso 1 1 calc R . . 
C4 C 0.7631(5) 0.17475(18) 0.0721(3) 0.0423(13) Uani 1 1 d . . . 
C5 C 0.8182(4) 0.15605(18) 0.0306(2) 0.0418(13) Uani 1 1 d . . . 
C6 C 0.8504(5) 0.11709(17) 0.0347(3) 0.0489(13) Uani 1 1 d . . . 
H6A H 0.8327 0.1027 0.0650 0.059 Uiso 1 1 calc R . . 
C7 C 0.9078(6) 0.10027(19) -0.0059(3) 0.0589(18) Uani 1 1 d . . . 
C8 C 0.9357(6) 0.12101(19) -0.0519(3) 0.0611(18) Uani 1 1 d . . . 
H8A H 0.9746 0.1091 -0.0789 0.073 Uiso 1 1 calc R . . 
C9 C 0.9056(5) 0.15913(19) -0.0572(3) 0.0530(16) Uani 1 1 d . . . 
H9A H 0.9238 0.1728 -0.0881 0.064 Uiso 1 1 calc R . . 
C10 C 0.8469(5) 0.17785(17) -0.0161(2) 0.0456(13) Uani 1 1 d . . . 
C11 C 0.7287(5) 0.1534(2) 0.1222(2) 0.0469(14) Uani 1 1 d . . . 
C12 C 0.6878(6) 0.2934(2) 0.0574(3) 0.0598(18) Uani 1 1 d . . . 
H12A H 0.7225 0.2893 0.0916 0.072 Uiso 1 1 calc R . . 
H12B H 0.6164 0.2842 0.0603 0.072 Uiso 1 1 calc R . . 
C13 C 0.6894(7) 0.3363(2) 0.0424(5) 0.082(3) Uani 1 1 d . . . 
H13A H 0.6540 0.3510 0.0697 0.123 Uiso 1 1 calc R . . 
H13B H 0.6549 0.3399 0.0084 0.123 Uiso 1 1 calc R . . 
H13C H 0.7604 0.3450 0.0397 0.123 Uiso 1 1 calc R . . 
C14 C 0.8514(5) 0.24206(16) -0.0672(2) 0.0431(12) Uani 1 1 d . . . 
C15 C 0.9268(5) 0.27025(19) -0.0584(3) 0.0443(13) Uani 1 1 d . . . 
C16 C 0.9537(5) 0.29678(17) -0.0991(3) 0.0445(13) Uani 1 1 d . . . 
H16A H 1.0050 0.3152 -0.0923 0.053 Uiso 1 1 calc R . . 
C17 C 0.9066(4) 0.29619(17) -0.1479(3) 0.0412(13) Uani 1 1 d . . . 
C18 C 0.8309(5) 0.26710(17) -0.1603(2) 0.0429(13) Uani 1 1 d . . . 
C19 C 0.7811(5) 0.26349(19) -0.2124(3) 0.0515(14) Uani 1 1 d . . . 
H19A H 0.7980 0.2805 -0.2401 0.062 Uiso 1 1 calc R . . 
C20 C 0.7094(6) 0.2350(2) -0.2205(3) 0.0575(16) Uani 1 1 d . . . 
C21 C 0.6810(6) 0.2086(2) -0.1800(3) 0.0603(18) Uani 1 1 d . . . 
H21A H 0.6293 0.1902 -0.1863 0.072 Uiso 1 1 calc R . . 
C22 C 0.7298(6) 0.2102(2) -0.1317(3) 0.0552(16) Uani 1 1 d . . . 
H22A H 0.7143 0.1914 -0.1061 0.066 Uiso 1 1 calc R . . 
C23 C 0.8047(4) 0.23974(17) -0.1184(2) 0.0407(12) Uani 1 1 d . . . 
C24 C 0.9337(6) 0.32812(19) -0.1875(3) 0.0489(15) Uani 1 1 d . . . 
C25 C 0.9951(6) 0.3085(2) 0.0142(3) 0.063(2) Uani 1 1 d . . . 
H25A H 0.9478 0.3278 -0.0004 0.076 Uiso 1 1 calc R . . 
H25B H 1.0660 0.3160 0.0053 0.076 Uiso 1 1 calc R . . 
C26 C 0.9823(7) 0.3057(3) 0.0741(4) 0.085(3) Uani 1 1 d . . . 
H26A H 0.9972 0.3304 0.0902 0.128 Uiso 1 1 calc R . . 
H26B H 1.0297 0.2866 0.0881 0.128 Uiso 1 1 calc R . . 
H26C H 0.9120 0.2983 0.0824 0.128 Uiso 1 1 calc R . . 
C27 C 0.3982(6) 0.0101(3) 0.0267(3) 0.068(2) Uani 1 1 d . . . 
C28 C 0.4624(6) 0.0411(2) 0.0351(3) 0.0611(19) Uani 1 1 d . . . 
C29 C 0.4687(6) 0.0588(2) 0.0860(3) 0.0553(17) Uani 1 1 d . . . 
H29A H 0.5131 0.0798 0.0912 0.066 Uiso 1 1 calc R . . 
C30 C 0.4093(5) 0.04529(18) 0.1283(3) 0.0503(16) Uani 1 1 d . . . 
C31 C 0.3389(6) 0.0144(2) 0.1206(3) 0.0621(18) Uani 1 1 d . . . 
C32 C 0.2759(7) -0.0009(3) 0.1623(4) 0.084(3) Uani 1 1 d . . . 
H32A H 0.2781 0.0096 0.1968 0.101 Uiso 1 1 calc R . . 
C33 C 0.2127(12) -0.0309(5) 0.1512(6) 0.156(7) Uani 1 1 d . . . 
C34 C 0.2072(11) -0.0495(5) 0.1015(6) 0.145(6) Uani 1 1 d . . . 
H34A H 0.1643 -0.0709 0.0965 0.174 Uiso 1 1 calc R . . 
C35 C 0.2662(9) -0.0354(4) 0.0607(5) 0.119(5) Uani 1 1 d . . . 
H35A H 0.2607 -0.0467 0.0268 0.142 Uiso 1 1 calc R . . 
C36 C 0.3370(6) -0.0036(2) 0.0682(4) 0.070(2) Uani 1 1 d . . . 
C37 C 0.4250(7) 0.0659(2) 0.1811(3) 0.0538(17) Uani 1 1 d . . . 
C38 C 0.5840(9) 0.0865(3) -0.0037(4) 0.091(3) Uani 1 1 d . . . 
H38A H 0.6392 0.0813 0.0221 0.109 Uiso 1 1 calc R . . 
H38B H 0.5436 0.1083 0.0094 0.109 Uiso 1 1 calc R . . 
C39 C 0.6288(10) 0.0959(4) -0.0552(4) 0.115(4) Uani 1 1 d . . . 
H39A H 0.6726 0.1183 -0.0517 0.172 Uiso 1 1 calc R . . 
H39B H 0.5741 0.1012 -0.0806 0.172 Uiso 1 1 calc R . . 
H39C H 0.6697 0.0744 -0.0678 0.172 Uiso 1 1 calc R . . 
C45 C 0.8679(5) 0.1461(3) 0.2732(3) 0.062(2) Uani 1 1 d . . . 
H45A H 0.8559 0.1697 0.2563 0.075 Uiso 1 1 calc R . . 
C46 C 0.9567(9) 0.1100(3) 0.3404(5) 0.106(4) Uani 1 1 d . . . 
H46A H 1.0212 0.1128 0.3604 0.127 Uiso 1 1 calc R . . 
H46B H 0.9686 0.0913 0.3118 0.127 Uiso 1 1 calc R . . 
C47 C 0.8719(13) 0.0944(4) 0.3781(6) 0.145(6) Uani 1 1 d . . . 
H47A H 0.8939 0.0700 0.3929 0.218 Uiso 1 1 calc R . . 
H47B H 0.8083 0.0909 0.3583 0.218 Uiso 1 1 calc R . . 
H47C H 0.8605 0.1126 0.4068 0.218 Uiso 1 1 calc R . . 
C48 C 0.9768(7) 0.1818(3) 0.3391(5) 0.093(3) Uani 1 1 d . . . 
H48A H 0.9583 0.2037 0.3165 0.112 Uiso 1 1 calc R . . 
H48B H 1.0521 0.1790 0.3382 0.112 Uiso 1 1 calc R . . 
C49 C 0.9424(10) 0.1898(4) 0.3962(5) 0.124(5) Uani 1 1 d . . . 
H49A H 0.9754 0.2130 0.4090 0.185 Uiso 1 1 calc R . . 
H49B H 0.9620 0.1684 0.4188 0.185 Uiso 1 1 calc R . . 
H49C H 0.8680 0.1929 0.3972 0.185 Uiso 1 1 calc R . . 
Cl1 Cl 0.9519(2) 0.05229(6) -0.00022(11) 0.0860(7) Uani 1 1 d . . . 
Cl2 Cl 0.64848(18) 0.23178(7) -0.28393(8) 0.0786(5) Uani 1 1 d . . . 
Cl3 Cl 0.1352(4) -0.05077(17) 0.2035(2) 0.196(2) Uani 1 1 d . . . 
N3 N 0.5000 -0.0787(17) 0.2500 0.366(11) Uiso 1 2 d SD . . 
C50 C 0.5000 -0.0378(17) 0.2500 0.366(11) Uiso 1 2 d SD . . 
C51 C 0.415(3) -0.0999(11) 0.2203(17) 0.366(11) Uiso 1 1 d D . . 
C52 C 0.497(3) -0.1199(12) 0.1847(16) 0.366(11) Uiso 1 1 d D . . 
O11 O 0.443(4) -0.0281(15) 0.2905(17) 0.366(11) Uiso 0.50 1 d PD . . 
N4 N 0.0000 -0.1572(15) 0.2500 0.326(10) Uiso 1 2 d SD . . 
C53 C 0.085(3) -0.1397(16) 0.285(2) 0.326(10) Uiso 0.50 1 d PD . . 
O12 O 0.066(4) -0.1082(13) 0.311(2) 0.326(10) Uiso 0.50 1 d PD . . 
C54 C -0.070(3) -0.1643(10) 0.2988(12) 0.326(10) Uiso 1 1 d D . . 
C55 C -0.056(3) -0.2084(10) 0.2981(15) 0.326(10) Uiso 1 1 d 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 
Gd 0.04619(13) 0.03889(12) 0.01877(13) 0.00206(11) -0.00131(10) -0.00205(12) 
O1 0.113(4) 0.069(3) 0.025(2) -0.001(2) 0.014(2) -0.046(3) 
O2 0.059(3) 0.058(3) 0.031(3) 0.002(2) -0.0048(19) -0.020(2) 
O3 0.065(3) 0.052(3) 0.053(3) 0.008(2) 0.018(2) 0.008(2) 
O4 0.050(3) 0.080(3) 0.064(3) 0.028(3) 0.007(2) -0.016(2) 
O5 0.060(3) 0.063(2) 0.041(2) 0.025(2) -0.001(2) 0.006(2) 
O6 0.065(3) 0.061(3) 0.041(3) 0.011(2) -0.011(2) -0.012(2) 
O7 0.120(5) 0.089(4) 0.039(3) 0.010(3) -0.024(3) -0.066(4) 
O8 0.107(4) 0.070(3) 0.040(3) -0.023(3) -0.010(4) 0.004(3) 
O9 0.084(4) 0.105(4) 0.054(4) -0.037(3) 0.011(3) -0.023(3) 
O10 0.045(2) 0.078(3) 0.043(3) 0.005(3) -0.0045(17) 0.014(3) 
N1 0.138(8) 0.070(4) 0.045(4) -0.018(3) 0.011(4) 0.003(5) 
C40 0.41(4) 0.083(9) 0.69(6) 0.058(19) 0.44(4) 0.098(16) 
C41 0.70(8) 0.19(3) 0.39(5) 0.02(3) 0.07(6) -0.14(4) 
C42 0.46(5) 0.24(3) 0.151(19) -0.07(2) 0.07(3) 0.01(3) 
C43 0.39(4) 0.091(11) 0.49(5) -0.059(19) 0.13(3) 0.119(19) 
C44 0.30(4) 0.77(8) 0.70(8) 0.25(6) 0.13(5) 0.32(5) 
N2 0.057(4) 0.085(5) 0.059(4) 0.002(3) -0.016(3) 0.004(3) 
C1 0.047(3) 0.047(3) 0.036(3) 0.008(3) 0.005(2) -0.003(2) 
C2 0.043(3) 0.047(3) 0.040(4) 0.007(3) 0.005(2) 0.001(2) 
C3 0.048(3) 0.055(4) 0.034(3) 0.003(3) 0.006(3) -0.001(3) 
C4 0.042(3) 0.053(3) 0.032(3) 0.008(3) -0.002(2) -0.011(2) 
C5 0.042(3) 0.049(3) 0.035(3) 0.009(3) 0.000(2) -0.005(2) 
C6 0.053(3) 0.044(3) 0.050(3) 0.014(3) -0.006(3) -0.005(3) 
C7 0.058(4) 0.044(3) 0.075(5) 0.007(3) 0.000(4) 0.006(3) 
C8 0.065(4) 0.048(4) 0.071(5) -0.004(3) 0.020(3) 0.005(3) 
C9 0.059(4) 0.051(4) 0.049(4) 0.005(3) 0.014(3) 0.002(3) 
C10 0.047(3) 0.053(3) 0.037(3) 0.011(2) 0.004(3) -0.004(3) 
C11 0.055(4) 0.057(4) 0.028(3) 0.007(3) 0.004(2) -0.007(3) 
C12 0.055(4) 0.054(4) 0.070(5) -0.002(3) 0.014(3) 0.004(3) 
C13 0.077(6) 0.056(4) 0.114(8) -0.005(5) 0.004(5) 0.010(4) 
C14 0.042(3) 0.045(3) 0.043(3) 0.009(2) 0.008(3) -0.002(3) 
C15 0.042(3) 0.053(3) 0.037(4) 0.009(3) 0.000(2) 0.000(2) 
C16 0.042(3) 0.048(3) 0.043(4) 0.004(3) 0.006(3) -0.002(2) 
C17 0.037(3) 0.049(3) 0.038(3) 0.010(3) 0.010(2) 0.002(2) 
C18 0.045(3) 0.051(3) 0.033(3) 0.008(2) 0.008(2) 0.001(3) 
C19 0.054(3) 0.066(4) 0.035(3) 0.000(3) 0.006(3) 0.003(3) 
C20 0.062(4) 0.072(4) 0.038(4) -0.002(3) -0.001(3) -0.004(3) 
C21 0.071(5) 0.064(4) 0.046(4) 0.000(3) 0.002(3) -0.012(3) 
C22 0.058(4) 0.060(4) 0.048(4) 0.003(3) 0.009(3) -0.012(3) 
C23 0.042(3) 0.044(3) 0.036(3) 0.000(2) 0.008(2) 0.000(2) 
C24 0.060(4) 0.050(3) 0.037(4) 0.006(3) 0.011(3) 0.000(3) 
C25 0.064(4) 0.080(5) 0.046(5) -0.004(4) -0.009(3) -0.003(4) 
C26 0.067(5) 0.136(9) 0.054(5) -0.011(5) -0.012(4) -0.001(5) 
C27 0.052(4) 0.082(5) 0.070(5) -0.048(4) -0.001(4) -0.001(4) 
C28 0.054(4) 0.086(5) 0.043(4) -0.032(4) 0.004(3) -0.009(4) 
C29 0.059(4) 0.057(4) 0.050(4) -0.020(3) 0.005(3) -0.011(3) 
C30 0.056(4) 0.046(3) 0.049(4) -0.023(3) -0.002(3) -0.001(3) 
C31 0.051(4) 0.069(4) 0.066(5) -0.033(3) 0.010(4) -0.008(3) 
C32 0.073(5) 0.095(6) 0.084(7) -0.027(5) 0.023(5) -0.023(5) 
C33 0.140(11) 0.204(15) 0.123(11) -0.064(10) 0.067(9) -0.117(11) 
C34 0.117(10) 0.184(14) 0.133(12) -0.058(11) 0.012(9) -0.096(10) 
C35 0.101(8) 0.134(10) 0.122(10) -0.070(8) 0.023(7) -0.061(8) 
C36 0.058(4) 0.075(5) 0.078(5) -0.044(4) 0.011(4) -0.017(4) 
C37 0.082(5) 0.048(4) 0.031(4) -0.011(3) -0.011(3) -0.005(3) 
C38 0.108(7) 0.101(7) 0.063(6) -0.002(5) -0.008(5) -0.035(6) 
C39 0.110(9) 0.175(12) 0.060(7) 0.009(7) -0.004(6) -0.017(8) 
C45 0.051(4) 0.085(5) 0.051(5) 0.015(4) -0.006(3) -0.010(3) 
C46 0.118(8) 0.094(7) 0.105(8) 0.000(6) -0.078(7) 0.010(6) 
C47 0.172(15) 0.135(11) 0.129(12) 0.051(9) -0.070(11) -0.055(10) 
C48 0.055(5) 0.114(8) 0.110(9) 0.005(6) -0.028(5) -0.006(5) 
C49 0.108(9) 0.144(11) 0.120(10) -0.057(8) -0.050(8) 0.045(8) 
Cl1 0.1143(18) 0.0458(9) 0.0981(17) 0.0044(10) 0.0118(15) 0.0161(11) 
Cl2 0.0892(13) 0.1002(14) 0.0464(10) -0.0011(10) -0.0157(12) -0.0210(12) 
Cl3 0.184(4) 0.233(5) 0.169(4) -0.026(4) 0.063(3) -0.130(4) 

_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 
Gd O7 2.264(5) . ? 
Gd O5 2.302(4) 6_655 ? 
Gd O4 2.366(5) 8_455 ? 
Gd O8 2.394(5) 3_655 ? 
Gd O10 2.423(4) . ? 
Gd O1 2.440(4) . ? 
Gd O2 2.484(4) . ? 
Gd N1 2.543(6) . ? 
Gd C11 2.810(6) . ? 
O1 C11 1.241(8) . ? 
O2 C11 1.257(8) . ? 
O3 C2 1.370(8) . ? 
O3 C12 1.436(9) . ? 
O4 C24 1.246(8) . ? 
O4 Gd 2.366(5) 8 ? 
O5 C24 1.264(8) . ? 
O5 Gd 2.302(4) 6_654 ? 
O6 C15 1.377(8) . ? 
O6 C25 1.439(9) . ? 
O7 C37 1.252(9) . ? 
O8 C37 1.246(10) . ? 
O8 Gd 2.394(5) 3_655 ? 
O9 C28 1.378(10) . ? 
O9 C38 1.390(11) . ? 
O10 C45 1.207(9) . ? 
N1 C40 1.3900 . ? 
N1 C44 1.3900 . ? 
C40 C41 1.3900 . ? 
C41 C42 1.3900 . ? 
C42 C43 1.3900 . ? 
C43 C44 1.3900 . ? 
N2 C45 1.341(9) . ? 
N2 C46 1.438(12) . ? 
N2 C48 1.461(12) . ? 
C1 C2 1.380(9) . ? 
C1 C10 1.417(8) . ? 
C1 C14 1.500(8) . ? 
C2 C3 1.409(9) . ? 
C3 C4 1.382(9) . ? 
C4 C5 1.406(9) . ? 
C4 C11 1.512(8) . ? 
C5 C6 1.409(9) . ? 
C5 C10 1.429(8) . ? 
C6 C7 1.375(10) . ? 
C7 C8 1.394(11) . ? 
C7 Cl1 1.754(7) . ? 
C8 C9 1.376(10) . ? 
C9 C10 1.422(9) . ? 
C12 C13 1.524(11) . ? 
C14 C15 1.387(9) . ? 
C14 C23 1.407(9) . ? 
C15 C16 1.406(8) . ? 
C16 C17 1.354(9) . ? 
C17 C18 1.430(9) . ? 
C17 C24 1.516(8) . ? 
C18 C23 1.444(8) . ? 
C18 C19 1.446(9) . ? 
C19 C20 1.362(10) . ? 
C20 C21 1.404(10) . ? 
C20 Cl2 1.759(7) . ? 
C21 C22 1.354(10) . ? 
C22 C23 1.439(9) . ? 
C25 C26 1.499(12) . ? 
C27 C28 1.364(10) . ? 
C27 C36 1.378(12) . ? 
C27 C27 1.499(14) 4 ? 
C28 C29 1.407(9) . ? 
C29 C30 1.377(10) . ? 
C30 C31 1.408(9) . ? 
C30 C37 1.505(9) . ? 
C31 C32 1.415(12) . ? 
C31 C36 1.442(10) . ? 
C32 C33 1.343(14) . ? 
C33 C34 1.389(18) . ? 
C33 Cl3 1.773(12) . ? 
C34 C35 1.354(18) . ? 
C35 C36 1.435(12) . ? 
C38 C39 1.439(14) . ? 
C46 C47 1.530(18) . ? 
C48 C49 1.510(16) . ? 
N3 C50 1.41(2) . ? 
N3 C51 1.505(19) . ? 
N3 C51 1.505(19) 3_655 ? 
C50 O11 1.289(19) 3_655 ? 
C50 O11 1.289(19) . ? 
C51 C52 1.530(19) . ? 
N4 C53 1.519(19) 3 ? 
N4 C53 1.519(19) . ? 
N4 C54 1.528(18) . ? 
N4 C54 1.528(18) 3 ? 
C53 O12 1.29(2) . ? 
C54 C55 1.534(19) . ? 

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 
O7 Gd O5 120.1(2) . 6_655 ? 
O7 Gd O4 75.7(2) . 8_455 ? 
O5 Gd O4 74.69(19) 6_655 8_455 ? 
O7 Gd O8 80.3(2) . 3_655 ? 
O5 Gd O8 79.93(18) 6_655 3_655 ? 
O4 Gd O8 129.1(2) 8_455 3_655 ? 
O7 Gd O10 148.1(2) . . ? 
O5 Gd O10 74.68(16) 6_655 . ? 
O4 Gd O10 135.93(19) 8_455 . ? 
O8 Gd O10 74.60(19) 3_655 . ? 
O7 Gd O1 85.05(18) . . ? 
O5 Gd O1 134.51(18) 6_655 . ? 
O4 Gd O1 76.5(2) 8_455 . ? 
O8 Gd O1 144.88(19) 3_655 . ? 
O10 Gd O1 104.48(17) . . ? 
O7 Gd O2 132.08(17) . . ? 
O5 Gd O2 85.50(17) 6_655 . ? 
O4 Gd O2 73.47(18) 8_455 . ? 
O8 Gd O2 147.21(18) 3_655 . ? 
O10 Gd O2 73.26(16) . . ? 
O1 Gd O2 52.68(15) . . ? 
O7 Gd N1 81.4(3) . . ? 
O5 Gd N1 143.0(2) 6_655 . ? 
O4 Gd N1 142.3(3) 8_455 . ? 
O8 Gd N1 74.4(2) 3_655 . ? 
O10 Gd N1 73.2(2) . . ? 
O1 Gd N1 72.0(2) . . ? 
O2 Gd N1 102.1(2) . . ? 
O7 Gd C11 108.41(19) . . ? 
O5 Gd C11 110.18(19) 6_655 . ? 
O4 Gd C11 72.26(19) 8_455 . ? 
O8 Gd C11 158.7(2) 3_655 . ? 
O10 Gd C11 89.68(17) . . ? 
O1 Gd C11 26.15(17) . . ? 
O2 Gd C11 26.56(17) . . ? 
N1 Gd C11 87.5(2) . . ? 
C11 O1 Gd 93.8(4) . . ? 
C11 O2 Gd 91.3(4) . . ? 
C2 O3 C12 119.4(5) . . ? 
C24 O4 Gd 150.1(5) . 8 ? 
C24 O5 Gd 135.5(4) . 6_654 ? 
C15 O6 C25 116.7(5) . . ? 
C37 O7 Gd 164.2(6) . . ? 
C37 O8 Gd 124.0(5) . 3_655 ? 
C28 O9 C38 121.1(6) . . ? 
C45 O10 Gd 126.5(5) . . ? 
C40 N1 C44 120.0 . . ? 
C40 N1 Gd 123.3(5) . . ? 
C44 N1 Gd 116.7(5) . . ? 
N1 C40 C41 120.0 . . ? 
C42 C41 C40 120.0 . . ? 
C43 C42 C41 120.0 . . ? 
C42 C43 C44 120.0 . . ? 
C43 C44 N1 120.0 . . ? 
C45 N2 C46 117.2(7) . . ? 
C45 N2 C48 124.1(8) . . ? 
C46 N2 C48 118.4(7) . . ? 
C2 C1 C10 119.1(5) . . ? 
C2 C1 C14 118.7(5) . . ? 
C10 C1 C14 122.0(5) . . ? 
O3 C2 C1 116.0(5) . . ? 
O3 C2 C3 122.8(6) . . ? 
C1 C2 C3 121.2(6) . . ? 
C4 C3 C2 120.1(6) . . ? 
C3 C4 C5 120.7(6) . . ? 
C3 C4 C11 117.6(6) . . ? 
C5 C4 C11 121.7(6) . . ? 
C4 C5 C6 122.1(5) . . ? 
C4 C5 C10 118.8(6) . . ? 
C6 C5 C10 119.0(6) . . ? 
C7 C6 C5 120.4(6) . . ? 
C6 C7 C8 121.3(6) . . ? 
C6 C7 Cl1 120.8(6) . . ? 
C8 C7 Cl1 117.9(6) . . ? 
C9 C8 C7 119.8(6) . . ? 
C8 C9 C10 120.8(6) . . ? 
C1 C10 C9 121.3(5) . . ? 
C1 C10 C5 120.1(6) . . ? 
C9 C10 C5 118.6(6) . . ? 
O1 C11 O2 122.0(5) . . ? 
O1 C11 C4 119.3(6) . . ? 
O2 C11 C4 118.6(6) . . ? 
O1 C11 Gd 60.1(3) . . ? 
O2 C11 Gd 62.1(3) . . ? 
C4 C11 Gd 177.0(5) . . ? 
O3 C12 C13 106.7(7) . . ? 
C15 C14 C23 118.6(5) . . ? 
C15 C14 C1 118.0(6) . . ? 
C23 C14 C1 123.3(5) . . ? 
O6 C15 C14 116.5(5) . . ? 
O6 C15 C16 122.6(6) . . ? 
C14 C15 C16 120.9(6) . . ? 
C17 C16 C15 121.6(6) . . ? 
C16 C17 C18 120.4(5) . . ? 
C16 C17 C24 117.9(6) . . ? 
C18 C17 C24 121.7(6) . . ? 
C17 C18 C23 117.4(5) . . ? 
C17 C18 C19 123.5(5) . . ? 
C23 C18 C19 119.0(6) . . ? 
C20 C19 C18 119.5(6) . . ? 
C19 C20 C21 122.5(7) . . ? 
C19 C20 Cl2 118.5(6) . . ? 
C21 C20 Cl2 119.0(6) . . ? 
C22 C21 C20 119.2(7) . . ? 
C21 C22 C23 122.7(7) . . ? 
C14 C23 C22 122.1(6) . . ? 
C14 C23 C18 121.0(5) . . ? 
C22 C23 C18 116.9(6) . . ? 
O4 C24 O5 126.3(6) . . ? 
O4 C24 C17 116.5(6) . . ? 
O5 C24 C17 117.1(6) . . ? 
O6 C25 C26 107.4(7) . . ? 
C28 C27 C36 120.0(6) . . ? 
C28 C27 C27 119.9(9) . 4 ? 
C36 C27 C27 120.0(8) . 4 ? 
C27 C28 O9 117.4(6) . . ? 
C27 C28 C29 120.7(7) . . ? 
O9 C28 C29 121.8(6) . . ? 
C30 C29 C28 120.4(6) . . ? 
C29 C30 C31 120.5(6) . . ? 
C29 C30 C37 115.4(6) . . ? 
C31 C30 C37 124.1(7) . . ? 
C30 C31 C32 123.3(7) . . ? 
C30 C31 C36 117.3(7) . . ? 
C32 C31 C36 119.2(7) . . ? 
C33 C32 C31 118.8(10) . . ? 
C32 C33 C34 124.6(11) . . ? 
C32 C33 Cl3 118.9(10) . . ? 
C34 C33 Cl3 116.3(9) . . ? 
C35 C34 C33 118.0(10) . . ? 
C34 C35 C36 122.0(10) . . ? 
C27 C36 C35 121.7(8) . . ? 
C27 C36 C31 121.0(6) . . ? 
C35 C36 C31 117.2(8) . . ? 
O8 C37 O7 124.9(6) . . ? 
O8 C37 C30 119.1(7) . . ? 
O7 C37 C30 116.1(7) . . ? 
O9 C38 C39 110.2(9) . . ? 
O10 C45 N2 126.6(8) . . ? 
N2 C46 C47 112.4(10) . . ? 
N2 C48 C49 112.3(10) . . ? 
C50 N3 C51 119(3) . . ? 
C50 N3 C51 119(3) . 3_655 ? 
C51 N3 C51 122(6) . 3_655 ? 
O11 C50 O11 150(8) 3_655 . ? 
O11 C50 N3 105(4) 3_655 . ? 
O11 C50 N3 105(4) . . ? 
N3 C51 C52 90(3) . . ? 
C53 N4 C53 133(7) 3 . ? 
C53 N4 C54 95.3(19) 3 . ? 
C53 N4 C54 92.0(13) . . ? 
C53 N4 C54 92.0(13) 3 3 ? 
C53 N4 C54 95.3(19) . 3 ? 
C54 N4 C54 162(5) . 3 ? 
O12 C53 N4 119(5) . . ? 
N4 C54 C55 95(3) . . ? 

_diffrn_measured_fraction_theta_max    0.882 
_diffrn_reflns_theta_full              28.53 
_diffrn_measured_fraction_theta_full   0.882 
_refine_diff_density_max    0.900 
_refine_diff_density_min   -1.406 
_refine_diff_density_rms    0.132 
#===END

data_Compound_1b 
_database_code_CSD                  181476

_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Lin, Wenbin'
'Cui, Yong'
'Ngo, Helen L.'
'White, Peter S.'

_publ_contact_author_name     	'Prof Wenbin Lin'  
_publ_contact_author_address 
;
Department of Chemistry, CB#3290
University of North Carolina
Kenan and Venable Laboratories
Chapel Hill
North Carolina
27599
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'WLIN@UNC.EDU'

_publ_section_title		
;
Chiral, Porous 3D Lanthanide Coordination Networks with An
Unprecedented 4966 Topology
;


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C108 H108 Cl6 Er2 N6 O22' 
_chemical_formula_weight          2389.22 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'Er'  'Er'  -0.2586   4.9576 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'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' 
'Cl'  'Cl'   0.1484   0.1585 
'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' 
'N'  'N'   0.0061   0.0033 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 

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

_cell_length_a                    12.776(3) 
_cell_length_b                    34.298(7) 
_cell_length_c                    24.724(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      10833(4) 
_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        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.465 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4848 
_exptl_absorpt_coefficient_mu     1.758 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_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   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             65074 
_diffrn_reflns_av_R_equivalents   0.0693 
_diffrn_reflns_av_sigmaI/netI     0.0687 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -43 
_diffrn_reflns_limit_k_max        44 
_diffrn_reflns_limit_l_min        -33 
_diffrn_reflns_limit_l_max        32 
_diffrn_reflns_theta_min          1.19 
_diffrn_reflns_theta_max          28.48 
_reflns_number_total              12898 
_reflns_number_gt                 9742 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_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^)+(0.0690P)^2^+20.1327P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.001(11) 
_refine_ls_number_reflns          12898 
_refine_ls_number_parameters      600 
_refine_ls_number_restraints      39 
_refine_ls_R_factor_all           0.0855 
_refine_ls_R_factor_gt            0.0469 
_refine_ls_wR_factor_ref          0.1287 
_refine_ls_wR_factor_gt           0.1097 
_refine_ls_goodness_of_fit_ref    1.064 
_refine_ls_restrained_S_all       1.066 
_refine_ls_shift/su_max           0.014 
_refine_ls_shift/su_mean          0.002 

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 
Er Er 0.65453(2) 0.115260(8) 0.214348(10) 0.02651(8) Uani 1 1 d . . . 
O1 O 0.6846(4) 0.12155(15) 0.11967(17) 0.0483(14) Uani 1 1 d . . . 
O2 O 0.7465(4) 0.16859(14) 0.16938(18) 0.0389(12) Uani 1 1 d . . . 
O3 O 0.7417(4) 0.27413(15) 0.0162(2) 0.0473(14) Uani 1 1 d . . . 
O4 O 1.0278(4) 0.34035(18) -0.1873(2) 0.0539(15) Uani 1 1 d . . . 
O5 O 0.8623(4) 0.34275(14) -0.2158(2) 0.0410(11) Uani 1 1 d . . . 
O6 O 0.9705(4) 0.27232(16) -0.0070(2) 0.0452(13) Uani 1 1 d . . . 
O7 O 0.5195(5) 0.07800(18) 0.1900(2) 0.0602(18) Uani 1 1 d . . . 
O8 O 0.3525(5) 0.07227(14) 0.2121(2) 0.0539(13) Uani 1 1 d . . . 
O9 O 0.5208(5) 0.0532(2) -0.0090(2) 0.0698(19) Uani 1 1 d . . . 
O10 O 0.8247(4) 0.11863(17) 0.25357(18) 0.0454(12) Uani 1 1 d . . . 
N1 N 0.7531(7) 0.05514(19) 0.1835(3) 0.069(2) Uani 1 1 d G . . 
C40 C 0.8464(8) 0.0431(3) 0.2071(4) 0.196(11) Uani 1 1 d GU . . 
H40A H 0.8714 0.0557 0.2379 0.236 Uiso 1 1 calc R . . 
C41 C 0.9025(9) 0.0123(4) 0.1849(6) 0.277(17) Uani 1 1 d GU . . 
H41A H 0.9649 0.0043 0.2007 0.332 Uiso 1 1 calc R . . 
C42 C 0.8652(12) -0.0065(3) 0.1389(6) 0.203(12) Uani 1 1 d GU . . 
H42A H 0.9027 -0.0271 0.1240 0.244 Uiso 1 1 calc R . . 
C43 C 0.7719(13) 0.0055(3) 0.1153(5) 0.233(15) Uani 1 1 d GU . . 
H43A H 0.7469 -0.0071 0.0846 0.280 Uiso 1 1 calc R . . 
C44 C 0.7158(9) 0.0363(3) 0.1376(4) 0.287(17) Uani 1 1 d GU . . 
H44A H 0.6534 0.0444 0.1217 0.344 Uiso 1 1 calc R . . 
N2 N 0.9261(5) 0.1473(2) 0.3165(3) 0.0568(18) Uani 1 1 d . . . 
C1 C 0.8190(5) 0.2178(2) -0.0193(3) 0.0342(15) Uani 1 1 d . . . 
C2 C 0.7645(5) 0.2353(2) 0.0230(3) 0.0351(15) Uani 1 1 d . . . 
C3 C 0.7376(6) 0.2145(2) 0.0692(3) 0.0373(16) Uani 1 1 d . . . 
H3A H 0.7019 0.2269 0.0971 0.045 Uiso 1 1 calc R . . 
C4 C 0.7640(5) 0.1751(2) 0.0737(3) 0.0326(15) Uani 1 1 d . . . 
C5 C 0.8512(6) 0.1165(2) 0.0350(3) 0.0398(14) Uani 1 1 d . . . 
H5A H 0.8336 0.1017 0.0652 0.048 Uiso 1 1 calc R . . 
C6 C 0.9077(6) 0.1002(2) -0.0055(3) 0.0480(19) Uani 1 1 d . . . 
C7 C 0.9349(6) 0.1210(2) -0.0520(3) 0.0500(19) Uani 1 1 d . . . 
H7A H 0.9725 0.1089 -0.0795 0.060 Uiso 1 1 calc R . . 
C8 C 0.9060(6) 0.1596(2) -0.0572(3) 0.0449(18) Uani 1 1 d . . . 
H8A H 0.9246 0.1735 -0.0881 0.054 Uiso 1 1 calc R . . 
C9 C 0.8475(6) 0.17824(19) -0.0152(2) 0.0350(14) Uani 1 1 d . . . 
C10 C 0.8187(5) 0.1562(2) 0.0315(2) 0.0307(15) Uani 1 1 d . . . 
C11 C 0.7296(6) 0.1535(2) 0.1238(2) 0.0346(15) Uani 1 1 d . . . 
C12 C 0.6877(6) 0.2942(2) 0.0585(3) 0.049(2) Uani 1 1 d . . . 
H12A H 0.7222 0.2899 0.0930 0.059 Uiso 1 1 calc R . . 
H12B H 0.6160 0.2851 0.0612 0.059 Uiso 1 1 calc R . . 
C13 C 0.6903(8) 0.3373(3) 0.0437(4) 0.067(3) Uani 1 1 d . . . 
H13A H 0.6551 0.3521 0.0712 0.101 Uiso 1 1 calc R . . 
H13B H 0.6558 0.3411 0.0096 0.101 Uiso 1 1 calc R . . 
H13C H 0.7617 0.3458 0.0410 0.101 Uiso 1 1 calc R . . 
C14 C 0.8512(6) 0.24287(18) -0.0667(2) 0.0354(14) Uani 1 1 d . . . 
C15 C 0.9270(5) 0.2712(2) -0.0574(3) 0.0363(16) Uani 1 1 d . . . 
C16 C 0.9545(5) 0.2980(2) -0.0987(2) 0.0336(14) Uani 1 1 d . . . 
H16A H 1.0056 0.3167 -0.0920 0.040 Uiso 1 1 calc R . . 
C17 C 0.9074(5) 0.29681(19) -0.1477(3) 0.0326(14) Uani 1 1 d . . . 
C18 C 0.7835(5) 0.2635(2) -0.2130(3) 0.0392(15) Uani 1 1 d . . . 
H18A H 0.8019 0.2801 -0.2412 0.047 Uiso 1 1 calc R . . 
C19 C 0.7109(6) 0.2347(2) -0.2210(3) 0.0471(18) Uani 1 1 d . . . 
C20 C 0.6821(7) 0.2085(2) -0.1798(3) 0.052(2) Uani 1 1 d . . . 
H20A H 0.6301 0.1900 -0.1858 0.062 Uiso 1 1 calc R . . 
C21 C 0.7307(6) 0.2104(2) -0.1311(3) 0.0444(18) Uani 1 1 d . . . 
H21A H 0.7149 0.1917 -0.1051 0.053 Uiso 1 1 calc R . . 
C22 C 0.8056(5) 0.2401(2) -0.1184(3) 0.0322(14) Uani 1 1 d . . . 
C23 C 0.8313(5) 0.26784(19) -0.1602(2) 0.0315(14) Uani 1 1 d . . . 
C24 C 0.9355(6) 0.3291(2) -0.1880(3) 0.0383(17) Uani 1 1 d . . . 
C25 C 0.9956(7) 0.3103(3) 0.0141(3) 0.055(2) Uani 1 1 d . . . 
H25A H 0.9490 0.3298 -0.0009 0.066 Uiso 1 1 calc R . . 
H25B H 1.0671 0.3173 0.0050 0.066 Uiso 1 1 calc R . . 
C26 C 0.9823(8) 0.3079(3) 0.0751(3) 0.071(3) Uani 1 1 d . . . 
H26A H 0.9985 0.3327 0.0910 0.106 Uiso 1 1 calc R . . 
H26B H 1.0286 0.2884 0.0894 0.106 Uiso 1 1 calc R . . 
H26C H 0.9112 0.3011 0.0835 0.106 Uiso 1 1 calc R . . 
C27 C 0.3963(6) 0.0102(3) 0.0266(3) 0.054(2) Uani 1 1 d . . . 
C28 C 0.4625(6) 0.0409(3) 0.0350(3) 0.050(2) Uani 1 1 d . . . 
C29 C 0.4702(6) 0.0592(2) 0.0859(3) 0.048(2) Uani 1 1 d . . . 
H29A H 0.5161 0.0800 0.0907 0.058 Uiso 1 1 calc R . . 
C30 C 0.4094(6) 0.0462(2) 0.1287(3) 0.0406(17) Uani 1 1 d . . . 
C31 C 0.2753(7) 0.0004(3) 0.1637(4) 0.064(3) Uani 1 1 d . . . 
H31A H 0.2794 0.0112 0.1982 0.077 Uiso 1 1 calc R . . 
C32 C 0.2102(10) -0.0300(4) 0.1539(5) 0.104(5) Uani 1 1 d . . . 
C33 C 0.2034(10) -0.0482(4) 0.1044(6) 0.107(5) Uani 1 1 d . . . 
H33A H 0.1590 -0.0694 0.0996 0.129 Uiso 1 1 calc R . . 
C34 C 0.2632(9) -0.0346(3) 0.0621(5) 0.091(4) Uani 1 1 d . . . 
H34A H 0.2573 -0.0463 0.0283 0.109 Uiso 1 1 calc R . . 
C35 C 0.3343(7) -0.0027(2) 0.0691(3) 0.054(2) Uani 1 1 d . . . 
C36 C 0.3365(6) 0.0157(2) 0.1214(3) 0.0485(19) Uani 1 1 d . . . 
C37 C 0.4295(7) 0.0670(2) 0.1811(3) 0.0384(17) Uani 1 1 d . . . 
C38 C 0.5926(10) 0.0834(4) -0.0046(4) 0.087(4) Uani 1 1 d . . . 
H38A H 0.6491 0.0759 0.0195 0.105 Uiso 1 1 calc R . . 
H38B H 0.5589 0.1064 0.0102 0.105 Uiso 1 1 calc R . . 
C39 C 0.6342(11) 0.0920(4) -0.0583(4) 0.109(5) Uani 1 1 d . . . 
H39A H 0.6831 0.1132 -0.0559 0.163 Uiso 1 1 calc R . . 
H39B H 0.5778 0.0992 -0.0820 0.163 Uiso 1 1 calc R . . 
H39C H 0.6689 0.0694 -0.0723 0.163 Uiso 1 1 calc R . . 
C45 C 0.8651(7) 0.1471(3) 0.2731(3) 0.055(2) Uani 1 1 d . . . 
H45A H 0.8524 0.1709 0.2564 0.067 Uiso 1 1 calc R . . 
C46 C 0.9544(10) 0.1102(3) 0.3403(4) 0.092(4) Uani 1 1 d . . . 
H46A H 1.0186 0.1130 0.3608 0.110 Uiso 1 1 calc R . . 
H46B H 0.9665 0.0912 0.3119 0.110 Uiso 1 1 calc R . . 
C47 C 0.8669(14) 0.0960(4) 0.3773(6) 0.141(7) Uani 1 1 d . . . 
H47A H 0.8863 0.0714 0.3930 0.212 Uiso 1 1 calc R . . 
H47B H 0.8037 0.0930 0.3568 0.212 Uiso 1 1 calc R . . 
H47C H 0.8557 0.1147 0.4056 0.212 Uiso 1 1 calc R . . 
C48 C 0.9748(8) 0.1824(3) 0.3387(4) 0.077(3) Uani 1 1 d . . . 
H48A H 0.9578 0.2044 0.3157 0.092 Uiso 1 1 calc R . . 
H48B H 1.0502 0.1792 0.3382 0.092 Uiso 1 1 calc R . . 
C49 C 0.9416(10) 0.1915(4) 0.3948(5) 0.098(4) Uani 1 1 d . . . 
H49A H 0.9760 0.2148 0.4069 0.146 Uiso 1 1 calc R . . 
H49B H 0.9600 0.1702 0.4182 0.146 Uiso 1 1 calc R . . 
H49C H 0.8672 0.1953 0.3957 0.146 Uiso 1 1 calc R . . 
Cl1 Cl 0.9508(2) 0.05182(6) -0.00027(11) 0.0725(7) Uani 1 1 d . . . 
Cl2 Cl 0.65080(19) 0.23090(7) -0.28485(8) 0.0655(5) Uani 1 1 d . . . 
Cl3 Cl 0.1328(3) -0.04914(14) 0.20673(19) 0.1441(17) Uani 1 1 d . . . 
N3 N 0.5000 -0.0838(12) 0.2500 0.358(12) Uiso 1 2 d SD . . 
C50 C 0.5000 -0.0414(13) 0.2500 0.358(12) Uiso 1 2 d SD . . 
C51 C 0.413(3) -0.1021(12) 0.2188(17) 0.358(12) Uiso 1 1 d D . . 
C52 C 0.488(4) -0.1200(12) 0.1847(18) 0.358(12) Uiso 1 1 d . . . 
O11 O 0.446(4) -0.0250(11) 0.2881(17) 0.358(12) Uiso 0.50 1 d PD . . 
N4 N 0.0000 -0.1569(10) 0.2500 0.289(9) Uiso 1 2 d SD . . 
C53 C 0.093(3) -0.1446(15) 0.286(3) 0.289(9) Uiso 0.50 1 d PD . . 
C54 C -0.062(2) -0.1634(8) 0.2977(10) 0.289(9) Uiso 1 1 d D . . 
C55 C -0.057(3) -0.2064(8) 0.2970(13) 0.289(9) Uiso 1 1 d D . . 
O12 O 0.076(4) -0.1128(13) 0.3115(18) 0.289(9) Uiso 0.50 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 
Er 0.03422(13) 0.03048(13) 0.01483(10) 0.00225(11) -0.00047(11) -0.00042(14) 
O1 0.072(4) 0.048(3) 0.025(2) 0.002(2) 0.010(2) -0.027(3) 
O2 0.046(3) 0.047(3) 0.024(2) 0.004(2) -0.004(2) -0.020(2) 
O3 0.054(3) 0.038(3) 0.050(3) 0.010(2) 0.014(3) 0.010(3) 
O4 0.032(3) 0.075(4) 0.054(3) 0.031(3) 0.000(2) -0.016(3) 
O5 0.041(3) 0.047(3) 0.035(2) 0.022(2) -0.003(3) 0.002(2) 
O6 0.053(3) 0.047(3) 0.035(3) 0.010(2) -0.008(2) -0.007(3) 
O7 0.081(5) 0.067(4) 0.032(3) -0.002(3) -0.016(3) -0.049(4) 
O8 0.085(4) 0.047(3) 0.030(2) -0.017(2) -0.005(4) 0.003(3) 
O9 0.062(4) 0.103(5) 0.045(3) -0.026(3) 0.013(3) -0.023(4) 
O10 0.034(3) 0.067(3) 0.035(2) 0.009(3) -0.0036(18) 0.014(3) 
N1 0.109(8) 0.056(5) 0.041(4) -0.008(3) -0.003(4) 0.005(5) 
C40 0.175(18) 0.120(13) 0.29(3) 0.019(15) 0.15(2) 0.061(13) 
C41 0.37(4) 0.17(2) 0.29(3) -0.02(2) 0.09(3) 0.13(3) 
C42 0.34(4) 0.145(17) 0.125(14) -0.057(13) 0.083(19) 0.05(2) 
C43 0.29(3) 0.110(14) 0.30(3) -0.047(16) 0.07(2) 0.127(19) 
C44 0.22(3) 0.26(3) 0.38(4) 0.00(3) 0.05(3) 0.09(3) 
N2 0.043(4) 0.077(5) 0.051(4) 0.004(4) -0.016(3) 0.006(4) 
C1 0.033(4) 0.040(4) 0.029(3) 0.004(3) 0.003(3) -0.005(3) 
C2 0.034(4) 0.033(4) 0.038(4) 0.011(3) 0.005(3) 0.003(3) 
C3 0.039(4) 0.044(4) 0.030(3) -0.001(3) 0.002(3) 0.003(3) 
C4 0.031(4) 0.040(4) 0.026(3) 0.008(3) 0.000(3) -0.005(3) 
C5 0.041(4) 0.038(3) 0.041(3) 0.014(3) 0.002(3) -0.010(5) 
C6 0.049(5) 0.036(4) 0.059(5) 0.008(3) 0.003(4) 0.005(3) 
C7 0.049(5) 0.046(5) 0.055(4) -0.002(4) 0.020(3) -0.001(4) 
C8 0.050(5) 0.041(4) 0.044(4) 0.009(3) 0.014(3) 0.003(4) 
C9 0.036(3) 0.040(3) 0.029(3) 0.009(2) 0.008(3) 0.000(4) 
C10 0.026(4) 0.040(4) 0.026(3) 0.009(3) 0.004(2) -0.006(3) 
C11 0.038(4) 0.043(4) 0.022(3) 0.003(3) 0.007(3) 0.000(3) 
C12 0.042(5) 0.046(5) 0.058(5) -0.001(4) 0.009(4) 0.002(3) 
C13 0.063(7) 0.052(5) 0.087(7) -0.001(5) 0.001(5) 0.008(4) 
C14 0.033(4) 0.037(3) 0.035(3) 0.010(3) 0.005(3) -0.004(4) 
C15 0.036(4) 0.044(4) 0.028(3) 0.007(3) 0.003(3) -0.002(3) 
C16 0.033(4) 0.037(4) 0.030(3) 0.006(3) 0.002(3) -0.005(3) 
C17 0.034(4) 0.034(4) 0.029(3) 0.007(3) 0.008(3) -0.002(3) 
C18 0.042(4) 0.051(4) 0.024(3) 0.004(3) 0.005(3) 0.001(3) 
C19 0.055(5) 0.057(5) 0.029(4) 0.002(3) -0.003(3) -0.009(4) 
C20 0.056(6) 0.049(5) 0.051(4) 0.005(3) 0.000(4) -0.013(4) 
C21 0.046(5) 0.048(4) 0.039(4) 0.001(3) 0.009(3) -0.016(4) 
C22 0.027(3) 0.037(4) 0.032(3) 0.004(3) 0.008(3) 0.001(3) 
C23 0.030(4) 0.039(3) 0.026(3) 0.003(2) 0.006(3) 0.001(3) 
C24 0.053(5) 0.035(4) 0.027(3) 0.004(3) 0.005(3) 0.000(4) 
C25 0.046(5) 0.072(6) 0.046(5) -0.003(4) -0.005(4) -0.005(4) 
C26 0.056(6) 0.113(9) 0.043(5) -0.013(5) -0.008(4) 0.000(6) 
C27 0.033(4) 0.074(6) 0.056(5) -0.037(4) 0.002(4) -0.004(4) 
C28 0.032(4) 0.081(6) 0.038(4) -0.026(4) 0.003(3) -0.008(4) 
C29 0.038(4) 0.062(5) 0.044(4) -0.024(4) 0.001(3) -0.008(4) 
C30 0.045(4) 0.039(4) 0.037(4) -0.022(3) -0.004(3) -0.003(3) 
C31 0.058(6) 0.070(6) 0.064(6) -0.015(5) 0.022(5) -0.021(5) 
C32 0.088(8) 0.127(11) 0.098(9) -0.039(8) 0.044(7) -0.058(8) 
C33 0.082(9) 0.120(11) 0.120(11) -0.050(9) 0.020(8) -0.062(8) 
C34 0.068(7) 0.100(9) 0.105(9) -0.063(7) 0.016(6) -0.036(7) 
C35 0.043(5) 0.063(5) 0.056(4) -0.033(4) 0.003(4) -0.012(4) 
C36 0.034(4) 0.059(5) 0.052(4) -0.027(3) 0.008(4) -0.006(4) 
C37 0.059(5) 0.035(4) 0.021(3) -0.007(3) -0.008(3) -0.001(4) 
C38 0.103(9) 0.104(9) 0.055(6) -0.011(6) 0.016(6) -0.036(7) 
C39 0.097(10) 0.169(13) 0.060(6) 0.018(7) -0.001(6) -0.012(9) 
C45 0.047(5) 0.080(6) 0.040(4) 0.005(4) -0.004(3) -0.010(5) 
C46 0.107(9) 0.082(8) 0.087(7) 0.000(6) -0.067(7) 0.013(7) 
C47 0.185(18) 0.130(12) 0.108(11) 0.046(9) -0.071(12) -0.077(12) 
C48 0.040(5) 0.104(8) 0.085(7) -0.001(6) -0.026(5) 0.004(5) 
C49 0.086(9) 0.107(9) 0.100(9) -0.046(7) -0.046(7) 0.030(7) 
Cl1 0.100(2) 0.0388(11) 0.0784(15) 0.0049(10) 0.0210(15) 0.0172(13) 
Cl2 0.0744(13) 0.0836(14) 0.0385(9) 0.0006(10) -0.0138(13) -0.0234(13) 
Cl3 0.128(3) 0.162(4) 0.142(3) -0.018(3) 0.057(3) -0.076(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 
Er O7 2.229(5) . ? 
Er O5 2.258(4) 6_655 ? 
Er O4 2.321(5) 8_455 ? 
Er O8 2.343(5) 3_655 ? 
Er O1 2.382(4) . ? 
Er O10 2.383(5) . ? 
Er O2 2.442(5) . ? 
Er N1 2.534(6) . ? 
Er C11 2.767(6) . ? 
O1 C11 1.242(9) . ? 
O2 C11 1.259(8) . ? 
O3 C2 1.372(8) . ? 
O3 C12 1.432(9) . ? 
O4 C24 1.241(9) . ? 
O4 Er 2.321(5) 8 ? 
O5 C24 1.252(9) . ? 
O5 Er 2.258(4) 6_654 ? 
O6 C15 1.366(8) . ? 
O6 C25 1.440(10) . ? 
O7 C37 1.230(10) . ? 
O8 C37 1.260(9) . ? 
O8 Er 2.343(5) 3_655 ? 
O9 C28 1.383(10) . ? 
O9 C38 1.388(12) . ? 
O10 C45 1.207(10) . ? 
N1 C40 1.3900 . ? 
N1 C44 1.3900 . ? 
C40 C41 1.3900 . ? 
C41 C42 1.3900 . ? 
C42 C43 1.3900 . ? 
C43 C44 1.3900 . ? 
N2 C45 1.324(10) . ? 
N2 C46 1.448(12) . ? 
N2 C48 1.463(13) . ? 
C1 C2 1.392(9) . ? 
C1 C9 1.409(9) . ? 
C1 C14 1.509(9) . ? 
C2 C3 1.390(9) . ? 
C3 C4 1.399(10) . ? 
C4 C10 1.413(9) . ? 
C4 C11 1.507(9) . ? 
C5 C6 1.356(11) . ? 
C5 C10 1.425(10) . ? 
C6 C7 1.397(11) . ? 
C6 Cl1 1.753(8) . ? 
C7 C8 1.380(11) . ? 
C8 C9 1.432(10) . ? 
C9 C10 1.429(8) . ? 
C12 C13 1.522(11) . ? 
C14 C15 1.390(10) . ? 
C14 C22 1.408(9) . ? 
C15 C16 1.419(9) . ? 
C16 C17 1.353(9) . ? 
C17 C23 1.425(10) . ? 
C17 C24 1.532(9) . ? 
C18 C19 1.370(10) . ? 
C18 C23 1.449(9) . ? 
C19 C20 1.409(11) . ? 
C19 Cl2 1.759(7) . ? 
C20 C21 1.355(11) . ? 
C21 C22 1.434(10) . ? 
C22 C23 1.442(8) . ? 
C25 C26 1.520(12) . ? 
C27 C28 1.369(11) . ? 
C27 C35 1.388(12) . ? 
C27 C27 1.490(14) 4 ? 
C28 C29 1.409(9) . ? 
C29 C30 1.388(11) . ? 
C30 C36 1.411(10) . ? 
C30 C37 1.503(9) . ? 
C31 C32 1.357(14) . ? 
C31 C36 1.409(11) . ? 
C32 C33 1.375(16) . ? 
C32 Cl3 1.765(12) . ? 
C33 C34 1.378(17) . ? 
C34 C35 1.431(12) . ? 
C35 C36 1.439(9) . ? 
C38 C39 1.460(14) . ? 
C46 C47 1.525(19) . ? 
C48 C49 1.483(15) . ? 
N3 C50 1.45(2) . ? 
N3 C51 1.497(19) 3_655 ? 
N3 C51 1.497(19) . ? 
C50 O11 1.299(18) . ? 
C50 O11 1.299(18) 3_655 ? 
C51 C52 1.42(5) . ? 
N4 C54 1.440(18) . ? 
N4 C54 1.440(18) 3 ? 
N4 C53 1.54(5) . ? 
N4 C53 1.54(5) 3 ? 
C53 O12 1.28(2) . ? 
C54 C55 1.476(19) . ? 

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 
O7 Er O5 119.9(2) . 6_655 ? 
O7 Er O4 76.0(2) . 8_455 ? 
O5 Er O4 74.7(2) 6_655 8_455 ? 
O7 Er O8 79.6(2) . 3_655 ? 
O5 Er O8 78.72(18) 6_655 3_655 ? 
O4 Er O8 127.6(2) 8_455 3_655 ? 
O7 Er O1 84.93(18) . . ? 
O5 Er O1 135.13(18) 6_655 . ? 
O4 Er O1 76.7(2) 8_455 . ? 
O8 Er O1 145.69(19) 3_655 . ? 
O7 Er O10 147.5(2) . . ? 
O5 Er O10 75.22(18) 6_655 . ? 
O4 Er O10 136.2(2) 8_455 . ? 
O8 Er O10 75.5(2) 3_655 . ? 
O1 Er O10 104.37(17) . . ? 
O7 Er O2 132.74(17) . . ? 
O5 Er O2 85.19(17) 6_655 . ? 
O4 Er O2 73.3(2) 8_455 . ? 
O8 Er O2 147.50(18) 3_655 . ? 
O1 Er O2 53.62(16) . . ? 
O10 Er O2 73.15(17) . . ? 
O7 Er N1 80.6(3) . . ? 
O5 Er N1 142.8(2) 6_655 . ? 
O4 Er N1 142.5(2) 8_455 . ? 
O8 Er N1 75.0(2) 3_655 . ? 
O1 Er N1 72.4(2) . . ? 
O10 Er N1 73.1(2) . . ? 
O2 Er N1 103.5(2) . . ? 
O7 Er C11 108.8(2) . . ? 
O5 Er C11 110.5(2) 6_655 . ? 
O4 Er C11 72.4(2) 8_455 . ? 
O8 Er C11 160.0(2) 3_655 . ? 
O1 Er C11 26.58(18) . . ? 
O10 Er C11 89.43(19) . . ? 
O2 Er C11 27.07(18) . . ? 
N1 Er C11 88.3(2) . . ? 
C11 O1 Er 94.3(4) . . ? 
C11 O2 Er 91.0(4) . . ? 
C2 O3 C12 118.6(6) . . ? 
C24 O4 Er 149.7(5) . 8 ? 
C24 O5 Er 136.9(4) . 6_654 ? 
C15 O6 C25 116.6(6) . . ? 
C37 O7 Er 161.3(6) . . ? 
C37 O8 Er 126.3(5) . 3_655 ? 
C28 O9 C38 121.5(7) . . ? 
C45 O10 Er 126.4(6) . . ? 
C40 N1 C44 120.0 . . ? 
C40 N1 Er 122.7(5) . . ? 
C44 N1 Er 117.0(5) . . ? 
C41 C40 N1 120.0 . . ? 
C40 C41 C42 120.0 . . ? 
C41 C42 C43 120.0 . . ? 
C44 C43 C42 120.0 . . ? 
C43 C44 N1 120.0 . . ? 
C45 N2 C46 118.1(8) . . ? 
C45 N2 C48 124.0(8) . . ? 
C46 N2 C48 117.6(7) . . ? 
C2 C1 C9 119.3(6) . . ? 
C2 C1 C14 118.3(6) . . ? 
C9 C1 C14 122.3(6) . . ? 
O3 C2 C3 123.1(6) . . ? 
O3 C2 C1 115.6(6) . . ? 
C3 C2 C1 121.3(6) . . ? 
C2 C3 C4 120.2(7) . . ? 
C3 C4 C10 120.2(6) . . ? 
C3 C4 C11 118.1(6) . . ? 
C10 C4 C11 121.7(6) . . ? 
C6 C5 C10 120.3(6) . . ? 
C5 C6 C7 122.0(7) . . ? 
C5 C6 Cl1 120.2(6) . . ? 
C7 C6 Cl1 117.9(6) . . ? 
C8 C7 C6 120.1(7) . . ? 
C7 C8 C9 120.0(6) . . ? 
C1 C9 C10 120.2(6) . . ? 
C1 C9 C8 120.8(6) . . ? 
C10 C9 C8 119.0(6) . . ? 
C4 C10 C5 122.5(6) . . ? 
C4 C10 C9 118.7(6) . . ? 
C5 C10 C9 118.7(6) . . ? 
O1 C11 O2 121.0(6) . . ? 
O1 C11 C4 120.1(6) . . ? 
O2 C11 C4 119.0(6) . . ? 
O1 C11 Er 59.1(3) . . ? 
O2 C11 Er 61.9(3) . . ? 
C4 C11 Er 176.6(5) . . ? 
O3 C12 C13 106.3(7) . . ? 
C15 C14 C22 118.9(6) . . ? 
C15 C14 C1 117.4(6) . . ? 
C22 C14 C1 123.6(6) . . ? 
O6 C15 C14 117.0(6) . . ? 
O6 C15 C16 122.4(6) . . ? 
C14 C15 C16 120.5(6) . . ? 
C17 C16 C15 120.9(6) . . ? 
C16 C17 C23 121.3(6) . . ? 
C16 C17 C24 117.2(6) . . ? 
C23 C17 C24 121.4(6) . . ? 
C19 C18 C23 119.4(6) . . ? 
C18 C19 C20 122.1(7) . . ? 
C18 C19 Cl2 118.6(6) . . ? 
C20 C19 Cl2 119.2(6) . . ? 
C21 C20 C19 119.5(7) . . ? 
C20 C21 C22 122.4(7) . . ? 
C14 C22 C21 121.5(6) . . ? 
C14 C22 C23 120.9(6) . . ? 
C21 C22 C23 117.6(6) . . ? 
C17 C23 C22 117.3(6) . . ? 
C17 C23 C18 123.7(6) . . ? 
C22 C23 C18 118.8(6) . . ? 
O4 C24 O5 126.9(7) . . ? 
O4 C24 C17 116.0(7) . . ? 
O5 C24 C17 117.0(7) . . ? 
O6 C25 C26 106.6(8) . . ? 
C28 C27 C35 119.0(7) . . ? 
C28 C27 C27 119.6(8) . 4 ? 
C35 C27 C27 121.4(8) . 4 ? 
C27 C28 O9 116.7(6) . . ? 
C27 C28 C29 121.4(8) . . ? 
O9 C28 C29 121.9(7) . . ? 
C30 C29 C28 120.0(7) . . ? 
C29 C30 C36 120.7(6) . . ? 
C29 C30 C37 114.2(6) . . ? 
C36 C30 C37 125.2(7) . . ? 
C32 C31 C36 119.5(9) . . ? 
C31 C32 C33 123.2(11) . . ? 
C31 C32 Cl3 119.7(9) . . ? 
C33 C32 Cl3 117.0(9) . . ? 
C32 C33 C34 119.1(10) . . ? 
C33 C34 C35 121.2(10) . . ? 
C27 C35 C34 120.8(8) . . ? 
C27 C35 C36 121.9(7) . . ? 
C34 C35 C36 117.2(8) . . ? 
C31 C36 C30 123.1(7) . . ? 
C31 C36 C35 119.5(7) . . ? 
C30 C36 C35 117.0(7) . . ? 
O7 C37 O8 125.3(6) . . ? 
O7 C37 C30 117.4(7) . . ? 
O8 C37 C30 117.3(7) . . ? 
O9 C38 C39 108.7(10) . . ? 
O10 C45 N2 125.5(9) . . ? 
N2 C46 C47 110.0(11) . . ? 
N2 C48 C49 113.7(10) . . ? 
C50 N3 C51 115(2) . 3_655 ? 
C50 N3 C51 115(2) . . ? 
C51 N3 C51 130(5) 3_655 . ? 
O11 C50 O11 129(4) . 3_655 ? 
O11 C50 N3 116(2) . . ? 
O11 C50 N3 116(2) 3_655 . ? 
C52 C51 N3 89(3) . . ? 
C54 N4 C54 162(3) . 3 ? 
C54 N4 C53 90(2) . . ? 
C54 N4 C53 95.2(19) 3 . ? 
C54 N4 C53 95.2(19) . 3 ? 
C54 N4 C53 90(2) 3 3 ? 
C53 N4 C53 148(6) . 3 ? 
O12 C53 N4 113(5) . . ? 
N4 C54 C55 97.2(16) . . ? 

_diffrn_measured_fraction_theta_max    0.961 
_diffrn_reflns_theta_full              28.48 
_diffrn_measured_fraction_theta_full   0.961 
_refine_diff_density_max    1.048 
_refine_diff_density_min   -1.599 
_refine_diff_density_rms    0.151 
#===END