# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 1057537'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H22 Er F9 O8'
_chemical_formula_sum            'C30 H22 Er F9 O8'
_chemical_formula_weight         848.74

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   10.697(5)
_cell_length_b                   13.011(5)
_cell_length_c                   22.764(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3168(2)
_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       strip
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    2.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7177
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5578
_reflns_number_gt                4576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0221P)²+4.3847P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(9)
_refine_ls_number_reflns         4771
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0558
_refine_ls_wR_factor_gt          0.0545
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
C1 C 1.1610(6) 0.0083(5) 0.6097(3) 0.0365(15) Uani 1 1 d . . .
C2 C 1.0312(5) 0.0548(4) 0.5963(3) 0.0255(12) Uani 1 1 d . . .
C3 C 0.9370(5) 0.0411(4) 0.6362(3) 0.0310(13) Uani 1 1 d . . .
H3 H 0.9529 0.0032 0.6700 0.037 Uiso 1 1 calc R . .
C4 C 0.8158(5) 0.0830(4) 0.6277(2) 0.0228(12) Uani 1 1 d . . .
C5 C 0.7242(5) 0.0838(4) 0.6769(2) 0.0240(12) Uani 1 1 d . . .
C6 C 0.5977(5) 0.0976(4) 0.6641(3) 0.0275(13) Uani 1 1 d . . .
H6 H 0.5718 0.1031 0.6252 0.033 Uiso 1 1 calc R . .
C7 C 0.5108(6) 0.1028(4) 0.7089(3) 0.0336(14) Uani 1 1 d . . .
H7 H 0.4265 0.1112 0.7002 0.040 Uiso 1 1 calc R . .
C8 C 0.5495(6) 0.0956(5) 0.7668(3) 0.0420(17) Uani 1 1 d . . .
H8 H 0.4913 0.0986 0.7971 0.050 Uiso 1 1 calc R . .
C9 C 0.6738(6) 0.0840(5) 0.7793(3) 0.0424(17) Uani 1 1 d . . .
H9 H 0.6996 0.0813 0.8183 0.051 Uiso 1 1 calc R . .
C10 C 0.7617(6) 0.0762(4) 0.7351(2) 0.0308(14) Uani 1 1 d . . .
H10 H 0.8455 0.0658 0.7442 0.037 Uiso 1 1 calc R . .
C11 C 0.5036(5) -0.0566(5) 0.4453(3) 0.0336(14) Uani 1 1 d . . .
C12 C 0.6448(5) -0.0351(4) 0.4546(2) 0.0218(10) Uani 1 1 d . . .
C13 C 0.8574(5) -0.0992(3) 0.4455(2) 0.0234(10) Uani 1 1 d . . .
C14 C 0.9442(5) -0.1835(4) 0.4293(2) 0.0241(12) Uani 1 1 d . . .
C15 C 1.0686(5) -0.1760(4) 0.4469(3) 0.0293(13) Uani 1 1 d . . .
H15 H 1.0950 -0.1188 0.4680 0.035 Uiso 1 1 calc R . .
C16 C 0.9084(6) -0.2684(4) 0.3956(3) 0.0358(14) Uani 1 1 d . . .
H16 H 0.8261 -0.2741 0.3827 0.043 Uiso 1 1 calc R . .
C17 C 0.9929(6) -0.3433(5) 0.3814(3) 0.0471(17) Uani 1 1 d . . .
H17 H 0.9677 -0.3992 0.3589 0.057 Uiso 1 1 calc R . .
C18 C 1.1586(5) 0.1091(4) 0.3439(2) 0.0312(13) Uani 1 1 d . . .
C19 C 1.0304(4) 0.1413(4) 0.3666(2) 0.0239(11) Uani 1 1 d . . .
C20 C 0.9337(5) 0.1512(4) 0.3266(2) 0.0253(11) Uani 1 1 d . . .
H20 H 0.9495 0.1387 0.2871 0.030 Uiso 1 1 calc R . .
C21 C 0.8113(5) 0.1799(4) 0.3442(2) 0.0212(11) Uani 1 1 d . . .
C22 C 0.6499(6) 0.2473(6) 0.2012(3) 0.0513(18) Uani 1 1 d . . .
H22 H 0.6705 0.2670 0.1632 0.062 Uiso 1 1 calc R . .
C23 C 0.7427(5) 0.2255(5) 0.2407(3) 0.0406(16) Uani 1 1 d . . .
H23 H 0.8257 0.2271 0.2287 0.049 Uiso 1 1 calc R . .
C24 C 0.7140(5) 0.2010(4) 0.2986(2) 0.0225(12) Uani 1 1 d . . .
C25 C 0.5891(5) 0.1980(5) 0.3158(3) 0.0331(14) Uani 1 1 d . . .
H25 H 0.5684 0.1838 0.3546 0.040 Uiso 1 1 calc R . .
C26 C 0.4952(6) 0.2166(6) 0.2745(3) 0.0434(17) Uani 1 1 d . . .
H26 H 0.4117 0.2129 0.2857 0.052 Uiso 1 1 calc R . .
C27 C 0.5255(6) 0.2400(6) 0.2178(3) 0.0455(18) Uani 1 1 d . . .
H27 H 0.4627 0.2511 0.1902 0.055 Uiso 1 1 calc R . .
C28 C 1.1531(6) -0.2523(4) 0.4334(3) 0.0381(14) Uani 1 1 d . . .
H28 H 1.2352 -0.2473 0.4464 0.046 Uiso 1 1 calc R . .
C29 C 1.1160(6) -0.3366(4) 0.4003(3) 0.0449(17) Uani 1 1 d . . .
H29 H 1.1730 -0.3880 0.3910 0.054 Uiso 1 1 calc R . .
C39 C 0.7266(5) -0.1101(4) 0.4387(2) 0.0253(12) Uani 1 1 d . . .
H39 H 0.6955 -0.1707 0.4228 0.030 Uiso 1 1 calc R . .
O1 O 0.7082(3) 0.2769(2) 0.50297(14) 0.0223(8) Uani 1 1 d . . .
H101 H 0.7023 0.2163 0.4894 0.027 Uiso 1 1 d R . .
H102 H 0.6921 0.2743 0.5395 0.027 Uiso 1 1 d R . .
O2 O 0.9525(3) 0.3096(2) 0.5077(2) 0.0344(10) Uani 1 1 d . . .
H103 H 0.9787 0.2910 0.5414 0.041 Uiso 1 1 d R . .
H104 H 0.9738 0.2637 0.4832 0.041 Uiso 1 1 d R . .
O3 O 1.0274(3) 0.1571(3) 0.42188(15) 0.0235(8) Uani 1 1 d . . .
O4 O 0.7799(3) 0.1891(3) 0.39692(16) 0.0266(8) Uani 1 1 d . . .
O5 O 1.0293(3) 0.1057(3) 0.54810(16) 0.0242(8) Uani 1 1 d . . .
O6 O 0.7819(3) 0.1216(3) 0.57961(15) 0.0241(8) Uani 1 1 d . . .
O7 O 0.9056(3) -0.0182(3) 0.46538(18) 0.0319(9) Uani 1 1 d . . .
O8 O 0.6656(3) 0.0546(2) 0.47433(14) 0.0227(8) Uani 1 1 d . . .
Er1 Er 0.859013(18) 0.145684(16) 0.487088(10) 0.01652(6) Uani 1 1 d . . .
F1 F 1.1720(3) 0.1171(4) 0.28627(15) 0.0565(12) Uani 1 1 d . . .
F2 F 1.2504(3) 0.1639(3) 0.36849(15) 0.0367(8) Uani 1 1 d . . .
F3 F 1.1809(3) 0.0113(3) 0.35746(19) 0.0505(11) Uani 1 1 d . . .
F4 F 1.2515(3) 0.0711(4) 0.5994(3) 0.0795(16) Uani 1 1 d . . .
F5 F 1.1800(4) -0.0718(4) 0.5763(3) 0.110(2) Uani 1 1 d . . .
F6 F 1.1738(4) -0.0237(5) 0.6635(2) 0.097(2) Uani 1 1 d . . .
F7 F 0.4586(3) 0.0013(3) 0.4018(2) 0.0612(12) Uani 1 1 d . . .
F8 F 0.4796(3) -0.1545(3) 0.43191(19) 0.0550(11) Uani 1 1 d . . .
F9 F 0.4367(3) -0.0337(3) 0.49219(19) 0.0506(10) Uani 1 1 d . . .


_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
C1 F4 1.288(7) . ?
C1 F6 1.300(7) . ?
C1 F5 1.306(8) . ?
C1 C2 1.545(8) . ?
C2 O5 1.281(7) . ?
C2 C3 1.369(8) . ?
C3 C4 1.420(7) . ?
C4 O6 1.257(6) . ?
C4 C5 1.489(7) . ?
C5 C10 1.386(8) . ?
C5 C6 1.396(8) . ?
C6 C7 1.383(8) . ?
C7 C8 1.384(9) . ?
C8 C9 1.368(9) . ?
C9 C10 1.382(8) . ?
C11 F9 1.319(7) . ?
C11 F7 1.334(7) . ?
C11 F8 1.335(7) . ?
C11 C12 1.551(7) . ?
C12 O8 1.271(5) . ?
C12 C39 1.358(7) . ?
C13 O7 1.256(6) . ?
C13 C39 1.415(7) . ?
C13 C14 1.484(7) . ?
C14 C15 1.393(7) . ?
C14 C16 1.399(7) . ?
C15 C28 1.376(7) . ?
C16 C17 1.368(8) . ?
C17 C29 1.388(8) . ?
C18 F1 1.324(6) . ?
C18 F3 1.331(7) . ?
C18 F2 1.337(6) . ?
C18 C19 1.524(7) . ?
C19 O3 1.275(6) . ?
C19 C20 1.383(7) . ?
C20 C21 1.419(7) . ?
C21 O4 1.253(6) . ?
C21 C24 1.494(7) . ?
C22 C23 1.368(8) . ?
C22 C27 1.387(9) . ?
C23 C24 1.391(8) . ?
C24 C25 1.391(7) . ?
C25 C26 1.396(8) . ?
C26 C27 1.367(8) . ?
C28 C29 1.388(8) . ?
O1 Er1 2.377(3) . ?
O2 Er1 2.402(3) . ?
O3 Er1 2.339(3) . ?
O4 Er1 2.291(4) . ?
O5 Er1 2.349(3) . ?
O6 Er1 2.284(3) . ?
O7 Er1 2.245(3) . ?
O8 Er1 2.402(3) . ?

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
F4 C1 F6 107.2(6) . . ?
F4 C1 F5 106.4(6) . . ?
F6 C1 F5 106.0(6) . . ?
F4 C1 C2 113.0(5) . . ?
F6 C1 C2 114.0(5) . . ?
F5 C1 C2 109.7(5) . . ?
O5 C2 C3 128.7(5) . . ?
O5 C2 C1 112.7(5) . . ?
C3 C2 C1 118.6(5) . . ?
C2 C3 C4 122.1(5) . . ?
O6 C4 C3 122.4(5) . . ?
O6 C4 C5 117.6(5) . . ?
C3 C4 C5 120.0(5) . . ?
C10 C5 C6 119.3(5) . . ?
C10 C5 C4 121.8(5) . . ?
C6 C5 C4 118.8(5) . . ?
C7 C6 C5 120.2(6) . . ?
C6 C7 C8 119.9(6) . . ?
C9 C8 C7 119.7(6) . . ?
C8 C9 C10 121.2(6) . . ?
C9 C10 C5 119.6(6) . . ?
F9 C11 F7 106.1(5) . . ?
F9 C11 F8 107.2(5) . . ?
F7 C11 F8 107.4(5) . . ?
F9 C11 C12 112.2(5) . . ?
F7 C11 C12 110.5(5) . . ?
F8 C11 C12 113.0(4) . . ?
O8 C12 C39 129.8(5) . . ?
O8 C12 C11 112.6(5) . . ?
C39 C12 C11 117.5(4) . . ?
O7 C13 C39 122.0(5) . . ?
O7 C13 C14 116.9(5) . . ?
C39 C13 C14 121.2(4) . . ?
C15 C14 C16 118.3(5) . . ?
C15 C14 C13 118.4(5) . . ?
C16 C14 C13 123.3(5) . . ?
C28 C15 C14 120.9(5) . . ?
C17 C16 C14 120.7(6) . . ?
C16 C17 C29 120.6(6) . . ?
F1 C18 F3 106.6(5) . . ?
F1 C18 F2 107.1(4) . . ?
F3 C18 F2 106.3(5) . . ?
F1 C18 C19 114.4(5) . . ?
F3 C18 C19 110.2(5) . . ?
F2 C18 C19 111.9(4) . . ?
O3 C19 C20 128.0(5) . . ?
O3 C19 C18 113.7(4) . . ?
C20 C19 C18 118.3(5) . . ?
C19 C20 C21 122.0(4) . . ?
O4 C21 C20 122.8(5) . . ?
O4 C21 C24 117.4(5) . . ?
C20 C21 C24 119.8(5) . . ?
C23 C22 C27 120.3(6) . . ?
C22 C23 C24 120.7(5) . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 C21 118.0(5) . . ?
C23 C24 C21 123.1(5) . . ?
C24 C25 C26 119.9(6) . . ?
C27 C26 C25 120.2(6) . . ?
C26 C27 C22 119.9(6) . . ?
C15 C28 C29 120.2(6) . . ?
C28 C29 C17 119.2(6) . . ?
C12 C39 C13 122.4(5) . . ?
C19 O3 Er1 129.4(3) . . ?
C21 O4 Er1 137.4(3) . . ?
C2 O5 Er1 129.2(3) . . ?
C4 O6 Er1 138.9(3) . . ?
C13 O7 Er1 141.6(3) . . ?
C12 O8 Er1 130.3(3) . . ?
O7 Er1 O6 98.78(14) . . ?
O7 Er1 O4 96.85(14) . . ?
O6 Er1 O4 136.62(12) . . ?
O7 Er1 O3 75.52(13) . . ?
O6 Er1 O3 150.72(12) . . ?
O4 Er1 O3 72.56(12) . . ?
O7 Er1 O5 75.38(13) . . ?
O6 Er1 O5 72.80(12) . . ?
O4 Er1 O5 150.56(12) . . ?
O3 Er1 O5 78.00(12) . . ?
O7 Er1 O1 150.07(11) . . ?
O6 Er1 O1 73.35(12) . . ?
O4 Er1 O1 73.04(12) . . ?
O3 Er1 O1 124.99(12) . . ?
O5 Er1 O1 126.55(12) . . ?
O7 Er1 O8 72.29(11) . . ?
O6 Er1 O8 74.50(12) . . ?
O4 Er1 O8 72.25(12) . . ?
O3 Er1 O8 128.17(11) . . ?
O5 Er1 O8 129.06(12) . . ?
O1 Er1 O8 77.79(11) . . ?
O7 Er1 O2 142.58(11) . . ?
O6 Er1 O2 95.27(14) . . ?
O4 Er1 O2 96.31(14) . . ?
O3 Er1 O2 75.35(13) . . ?
O5 Er1 O2 76.01(13) . . ?
O1 Er1 O2 67.33(11) . . ?
O8 Er1 O2 145.12(10) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.081
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 1057538'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H26 Er F9 N2 O6'
_chemical_formula_sum            'C40 H26 Er F9 N2 O6'
_chemical_formula_weight         968.89

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.116(5)
_cell_length_b                   22.589(5)
_cell_length_c                   17.170(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.870(19)
_cell_angle_gamma                90.00
_cell_volume                     3912(2)
_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       strip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16654
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6871
_reflns_number_gt                5535
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0386P)²+6.8308P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6871
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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 -0.47280(2) -0.096324(9) 0.302109(15) 0.04222(9) Uani 1 1 d . . .
F1 F -0.1750(6) 0.0426(3) 0.2431(5) 0.172(3) Uani 1 1 d . . .
F2 F -0.2836(6) 0.0477(4) 0.1115(5) 0.210(4) Uani 1 1 d . . .
F3 F -0.1882(6) -0.0289(3) 0.1698(4) 0.143(2) Uani 1 1 d . . .
F4 F 0.0009(5) -0.1362(4) 0.4713(4) 0.180(3) Uani 1 1 d . . .
F5 F 0.0020(5) -0.1469(5) 0.5850(5) 0.239(5) Uani 1 1 d . . .
F6 F -0.0279(5) -0.0677(3) 0.5328(6) 0.191(4) Uani 1 1 d . . .
F7 F -0.7373(6) -0.3053(3) 0.1787(6) 0.187(3) Uani 1 1 d . . .
F8 F -0.7869(7) -0.2514(5) 0.0824(4) 0.243(5) Uani 1 1 d . . .
F9 F -0.8294(6) -0.2310(3) 0.1818(7) 0.230(5) Uani 1 1 d . . .
O1 O -0.2707(3) -0.09357(15) 0.4196(2) 0.0515(9) Uani 1 1 d . . .
O2 O -0.4777(4) -0.16816(15) 0.3979(2) 0.0510(9) Uani 1 1 d . . .
O3 O -0.3512(3) -0.17079(15) 0.2781(2) 0.0517(9) Uani 1 1 d . . .
O4 O -0.6229(4) -0.16298(17) 0.2150(3) 0.0594(10) Uani 1 1 d . . .
O5 O -0.3542(4) -0.04726(16) 0.2414(2) 0.0554(9) Uani 1 1 d . . .
O6 O -0.6202(4) -0.03740(17) 0.1939(2) 0.0578(10) Uani 1 1 d . . .
N1 N -0.4545(4) 0.00219(17) 0.3745(3) 0.0453(10) Uani 1 1 d . . .
N2 N -0.6625(4) -0.06951(18) 0.3385(3) 0.0463(10) Uani 1 1 d . . .
C1 C -0.7433(8) -0.2489(4) 0.1613(7) 0.100(3) Uani 1 1 d . . .
C2 C -0.6108(6) -0.2178(3) 0.2041(4) 0.0632(16) Uani 1 1 d . . .
C3 C -0.4982(6) -0.2504(3) 0.2224(4) 0.0698(18) Uani 1 1 d . . .
H3 H -0.5055 -0.2910 0.2128 0.084 Uiso 1 1 calc R . .
C4 C -0.3707(6) -0.2237(2) 0.2556(4) 0.0527(14) Uani 1 1 d . . .
C5 C -0.2515(6) -0.2587(2) 0.2639(4) 0.0546(14) Uani 1 1 d . . .
C6 C -0.2574(7) -0.3173(3) 0.2401(5) 0.083(2) Uani 1 1 d . . .
H6 H -0.3373 -0.3378 0.2207 0.099 Uiso 1 1 calc R . .
C7 C -0.1442(9) -0.3456(3) 0.2451(6) 0.108(3) Uani 1 1 d . . .
H7 H -0.1488 -0.3852 0.2292 0.129 Uiso 1 1 calc R . .
C8 C -0.0280(9) -0.3171(4) 0.2724(7) 0.111(3) Uani 1 1 d . . .
H8 H 0.0463 -0.3362 0.2726 0.133 Uiso 1 1 calc R . .
C9 C -0.0193(8) -0.2603(4) 0.2997(7) 0.126(4) Uani 1 1 d . . .
H9 H 0.0622 -0.2411 0.3226 0.151 Uiso 1 1 calc R . .
C10 C -0.1322(7) -0.2311(3) 0.2934(6) 0.096(3) Uani 1 1 d . . .
H10 H -0.1263 -0.1916 0.3097 0.116 Uiso 1 1 calc R . .
C11 C -0.5694(8) -0.2690(3) 0.4413(5) 0.086(2) Uani 1 1 d . . .
H11 H -0.6267 -0.2460 0.3960 0.103 Uiso 1 1 calc R . .
C12 C -0.6177(9) -0.3184(4) 0.4666(6) 0.104(3) Uani 1 1 d . . .
H12 H -0.7072 -0.3280 0.4388 0.125 Uiso 1 1 calc R . .
C13 C -0.5343(11) -0.3528(3) 0.5322(6) 0.101(3) Uani 1 1 d . . .
H13 H -0.5665 -0.3867 0.5477 0.121 Uiso 1 1 calc R . .
C14 C -0.4046(10) -0.3381(3) 0.5750(5) 0.093(2) Uani 1 1 d . . .
H14 H -0.3485 -0.3611 0.6209 0.111 Uiso 1 1 calc R . .
C15 C -0.3562(8) -0.2885(3) 0.5499(4) 0.0738(18) Uani 1 1 d . . .
H15 H -0.2671 -0.2785 0.5791 0.089 Uiso 1 1 calc R . .
C16 C -0.4387(7) -0.2537(2) 0.4820(4) 0.0568(15) Uani 1 1 d . . .
C17 C -0.3907(6) -0.1996(2) 0.4540(4) 0.0531(14) Uani 1 1 d . . .
C18 C -0.2555(6) -0.1846(3) 0.4902(4) 0.0629(16) Uani 1 1 d . . .
H18 H -0.1957 -0.2107 0.5292 0.076 Uiso 1 1 calc R . .
C19 C -0.2073(5) -0.1339(3) 0.4711(4) 0.0522(14) Uani 1 1 d . . .
C20 C -0.0593(6) -0.1216(3) 0.5156(6) 0.077(2) Uani 1 1 d . . .
C21 C -0.8700(12) 0.1210(6) 0.0224(8) 0.168(6) Uani 1 1 d . . .
H21 H -0.8754 0.1546 -0.0103 0.201 Uiso 1 1 calc R . .
C22 C -0.7511(10) 0.0913(4) 0.0609(7) 0.133(4) Uani 1 1 d . . .
H22 H -0.6769 0.1053 0.0547 0.159 Uiso 1 1 calc R . .
C23 C -0.7416(7) 0.0416(3) 0.1079(4) 0.0711(18) Uani 1 1 d . . .
C24 C -0.8528(7) 0.0228(4) 0.1178(5) 0.091(2) Uani 1 1 d . . .
H24 H -0.8479 -0.0102 0.1514 0.110 Uiso 1 1 calc R . .
C25 C -0.6152(6) 0.0070(3) 0.1518(4) 0.0565(14) Uani 1 1 d . . .
C26 C -0.4986(6) 0.0234(3) 0.1456(4) 0.0726(19) Uani 1 1 d . . .
H26 H -0.5011 0.0554 0.1109 0.087 Uiso 1 1 calc R . .
C27 C -0.3808(6) -0.0054(3) 0.1881(4) 0.0590(15) Uani 1 1 d . . .
C28 C -0.2607(8) 0.0148(4) 0.1745(6) 0.090(2) Uani 1 1 d . . .
C30 C -0.3471(5) 0.0357(2) 0.3933(4) 0.0522(13) Uani 1 1 d . . .
H30 H -0.2786 0.0207 0.3815 0.063 Uiso 1 1 calc R . .
C31 C -0.3321(6) 0.0912(2) 0.4293(4) 0.0583(15) Uani 1 1 d . . .
H31 H -0.2562 0.1135 0.4408 0.070 Uiso 1 1 calc R . .
C32 C -0.4320(6) 0.1123(2) 0.4474(4) 0.0617(16) Uani 1 1 d . . .
H32 H -0.4256 0.1498 0.4710 0.074 Uiso 1 1 calc R . .
C33 C -0.5427(6) 0.0781(2) 0.4307(4) 0.0547(14) Uani 1 1 d . . .
H33 H -0.6097 0.0917 0.4451 0.066 Uiso 1 1 calc R . .
C34 C -0.5533(5) 0.0232(2) 0.3924(3) 0.0409(11) Uani 1 1 d . . .
C35 C -0.6692(5) -0.0159(2) 0.3709(3) 0.0418(11) Uani 1 1 d . . .
C36 C -0.7801(6) 0.0009(3) 0.3822(4) 0.0609(15) Uani 1 1 d . . .
H36 H -0.7826 0.0376 0.4060 0.073 Uiso 1 1 calc R . .
C37 C -0.8869(6) -0.0367(3) 0.3583(5) 0.0706(18) Uani 1 1 d . . .
H37 H -0.9629 -0.0254 0.3645 0.085 Uiso 1 1 calc R . .
C38 C -0.8799(6) -0.0909(3) 0.3254(5) 0.0700(18) Uani 1 1 d . . .
H38 H -0.9504 -0.1173 0.3094 0.084 Uiso 1 1 calc R . .
C39 C -0.7674(6) -0.1053(3) 0.3164(4) 0.0610(15) Uani 1 1 d . . .
H39 H -0.7634 -0.1422 0.2935 0.073 Uiso 1 1 calc R . .
C40 C -0.9760(11) 0.1027(5) 0.0311(8) 0.141(4) Uani 1 1 d . . .
H40 H -1.0548 0.1238 0.0053 0.170 Uiso 1 1 calc R . .
C41 C -0.9716(8) 0.0531(5) 0.0775(6) 0.117(3) Uani 1 1 d . . .
H41 H -1.0475 0.0398 0.0821 0.141 Uiso 1 1 calc R . .


_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 O4 2.278(4) . ?
Er1 O5 2.282(4) . ?
Er1 O3 2.301(3) . ?
Er1 O1 2.304(4) . ?
Er1 O6 2.312(4) . ?
Er1 O2 2.328(3) . ?
Er1 N2 2.513(4) . ?
Er1 N1 2.515(4) . ?
F1 C28 1.321(10) . ?
F2 C28 1.248(8) . ?
F3 C28 1.297(9) . ?
F4 C20 1.251(8) . ?
F5 C20 1.237(9) . ?
F6 C20 1.266(9) . ?
F7 C1 1.304(11) . ?
F8 C1 1.233(11) . ?
F9 C1 1.220(9) . ?
O1 C19 1.258(6) . ?
O2 C17 1.258(6) . ?
O3 C4 1.247(6) . ?
O4 C2 1.267(7) . ?
O5 C27 1.261(6) . ?
O6 C25 1.251(6) . ?
N1 C30 1.333(6) . ?
N1 C34 1.344(6) . ?
N2 C39 1.336(7) . ?
N2 C35 1.347(6) . ?
C1 C2 1.515(9) . ?
C2 C3 1.370(8) . ?
C3 C4 1.420(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.497(7) . ?
C5 C10 1.356(9) . ?
C5 C6 1.380(8) . ?
C6 C7 1.380(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.339(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.357(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.381(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C16 1.366(9) . ?
C11 C12 1.385(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.362(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.355(12) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.492(8) . ?
C17 C18 1.406(8) . ?
C18 C19 1.361(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.520(8) . ?
C21 C40 1.316(14) . ?
C21 C22 1.378(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(9) . ?
C23 C25 1.504(8) . ?
C24 C41 1.387(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.396(8) . ?
C26 C27 1.366(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.519(9) . ?
C30 C31 1.376(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.358(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.476(7) . ?
C35 C36 1.380(7) . ?
C36 C37 1.375(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.364(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(8) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C41 1.363(13) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er1 O5 115.17(14) . . ?
O4 Er1 O3 73.87(13) . . ?
O5 Er1 O3 77.14(13) . . ?
O4 Er1 O1 140.18(13) . . ?
O5 Er1 O1 81.30(14) . . ?
O3 Er1 O1 75.33(13) . . ?
O4 Er1 O6 77.11(15) . . ?
O5 Er1 O6 72.79(13) . . ?
O3 Er1 O6 123.23(14) . . ?
O1 Er1 O6 142.04(13) . . ?
O4 Er1 O2 77.00(14) . . ?
O5 Er1 O2 148.33(13) . . ?
O3 Er1 O2 78.90(13) . . ?
O1 Er1 O2 72.80(13) . . ?
O6 Er1 O2 138.55(13) . . ?
O4 Er1 N2 82.12(14) . . ?
O5 Er1 N2 134.67(13) . . ?
O3 Er1 N2 146.98(13) . . ?
O1 Er1 N2 112.80(14) . . ?
O6 Er1 N2 71.05(14) . . ?
O2 Er1 N2 73.78(13) . . ?
O4 Er1 N1 142.56(13) . . ?
O5 Er1 N1 81.61(13) . . ?
O3 Er1 N1 143.51(13) . . ?
O1 Er1 N1 72.36(13) . . ?
O6 Er1 N1 76.73(14) . . ?
O2 Er1 N1 106.76(13) . . ?
N2 Er1 N1 64.26(13) . . ?
C19 O1 Er1 130.4(3) . . ?
C17 O2 Er1 134.0(3) . . ?
C4 O3 Er1 135.9(3) . . ?
C2 O4 Er1 130.4(4) . . ?
C27 O5 Er1 133.7(4) . . ?
C25 O6 Er1 137.5(4) . . ?
C30 N1 C34 118.6(4) . . ?
C30 N1 Er1 120.0(3) . . ?
C34 N1 Er1 121.4(3) . . ?
C39 N2 C35 117.9(4) . . ?
C39 N2 Er1 120.4(4) . . ?
C35 N2 Er1 121.2(3) . . ?
F9 C1 F8 109.9(10) . . ?
F9 C1 F7 103.2(10) . . ?
F8 C1 F7 99.5(8) . . ?
F9 C1 C2 115.2(7) . . ?
F8 C1 C2 114.1(9) . . ?
F7 C1 C2 113.4(8) . . ?
O4 C2 C3 129.4(5) . . ?
O4 C2 C1 112.5(6) . . ?
C3 C2 C1 118.0(6) . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
O3 C4 C3 123.0(5) . . ?
O3 C4 C5 116.4(5) . . ?
C3 C4 C5 120.6(5) . . ?
C10 C5 C6 117.9(6) . . ?
C10 C5 C4 118.7(5) . . ?
C6 C5 C4 123.3(6) . . ?
C5 C6 C7 119.8(7) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.5(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 119.7(8) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C5 C10 C9 121.6(7) . . ?
C5 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C16 C11 C12 120.9(7) . . ?
C16 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.9(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C11 C16 C15 118.1(6) . . ?
C11 C16 C17 119.4(6) . . ?
C15 C16 C17 122.5(6) . . ?
O2 C17 C18 122.5(5) . . ?
O2 C17 C16 116.4(5) . . ?
C18 C17 C16 121.1(5) . . ?
C19 C18 C17 123.5(5) . . ?
C19 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
O1 C19 C18 128.1(5) . . ?
O1 C19 C20 112.9(5) . . ?
C18 C19 C20 119.0(5) . . ?
F5 C20 F4 104.2(7) . . ?
F5 C20 F6 103.5(9) . . ?
F4 C20 F6 103.3(8) . . ?
F5 C20 C19 116.2(6) . . ?
F4 C20 C19 112.9(7) . . ?
F6 C20 C19 115.2(5) . . ?
C40 C21 C22 121.1(9) . . ?
C40 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 120.4(9) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 118.4(7) . . ?
C22 C23 C25 123.4(6) . . ?
C24 C23 C25 118.2(6) . . ?
C23 C24 C41 120.0(8) . . ?
C23 C24 H24 120.0 . . ?
C41 C24 H24 120.0 . . ?
O6 C25 C26 121.8(5) . . ?
O6 C25 C23 116.6(5) . . ?
C26 C25 C23 121.7(5) . . ?
C27 C26 C25 123.0(5) . . ?
C27 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
O5 C27 C26 128.7(5) . . ?
O5 C27 C28 112.5(5) . . ?
C26 C27 C28 118.7(6) . . ?
F2 C28 F3 107.7(8) . . ?
F2 C28 F1 107.3(8) . . ?
F3 C28 F1 100.5(7) . . ?
F2 C28 C27 116.2(7) . . ?
F3 C28 C27 113.0(6) . . ?
F1 C28 C27 110.9(7) . . ?
N1 C30 C31 123.5(5) . . ?
N1 C30 H30 118.3 . . ?
C31 C30 H30 118.3 . . ?
C32 C31 C30 117.8(5) . . ?
C32 C31 H31 121.1 . . ?
C30 C31 H31 121.1 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N1 C34 C33 120.6(5) . . ?
N1 C34 C35 116.3(4) . . ?
C33 C34 C35 123.0(4) . . ?
N2 C35 C36 120.9(5) . . ?
N2 C35 C34 116.5(4) . . ?
C36 C35 C34 122.5(5) . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 119.0(5) . . ?
C38 C37 H37 120.5 . . ?
C36 C37 H37 120.5 . . ?
C39 C38 C37 118.5(6) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
N2 C39 C38 123.7(6) . . ?
N2 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
C21 C40 C41 120.8(9) . . ?
C21 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C24 119.3(9) . . ?
C40 C41 H41 120.3 . . ?
C24 C41 H41 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.083
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 1057539'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H26 Er F9 N2 O6'
_chemical_formula_sum            'C42 H26 Er F9 N2 O6'
_chemical_formula_weight         992.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Er Er -0.2590 4.9580 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.009(5)
_cell_length_b                   13.987(5)
_cell_length_c                   14.769(5)
_cell_angle_alpha                82.932(5)
_cell_angle_beta                 87.086(5)
_cell_angle_gamma                76.531(5)
_cell_volume                     1994.9(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       strip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             978
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13583
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7031
_reflns_number_gt                6147
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0434P)²+2.3349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7031
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
C6 C -0.2397(7) 0.5538(5) 0.2414(5) 0.0762(19) Uani 1 1 d . . .
H6 H -0.2198 0.4994 0.2856 0.091 Uiso 1 1 calc R . .
C8 C -0.3891(8) 0.7036(6) 0.1852(9) 0.129(4) Uani 1 1 d . . .
H8 H -0.4697 0.7519 0.1902 0.155 Uiso 1 1 calc R . .
C9 C -0.2045(10) 0.2292(8) -0.0903(7) 0.123(3) Uani 1 1 d . . .
H9 H -0.2934 0.2683 -0.0885 0.148 Uiso 1 1 calc R . .
C10 C -0.1190(8) 0.2216(6) -0.0200(5) 0.089(2) Uani 1 1 d . . .
H10 H -0.1494 0.2590 0.0280 0.107 Uiso 1 1 calc R . .
C11 C -0.0332(14) 0.1194(11) -0.1605(8) 0.167(6) Uani 1 1 d . . .
H11 H -0.0039 0.0825 -0.2090 0.201 Uiso 1 1 calc R . .
C12 C 0.0542(10) 0.1100(8) -0.0898(6) 0.123(4) Uani 1 1 d . . .
H12 H 0.1420 0.0694 -0.0915 0.148 Uiso 1 1 calc R . .
C18 C 0.4259(7) 0.2342(8) 0.4820(6) 0.096(3) Uani 1 1 d . . .
C20 C 0.2830(5) 0.2645(5) 0.4392(4) 0.0608(15) Uani 1 1 d . . .
C21 C 0.1747(5) 0.3086(5) 0.4909(4) 0.0617(15) Uani 1 1 d . . .
H21 H 0.1918 0.3255 0.5475 0.074 Uiso 1 1 calc R . .
C22 C 0.0378(5) 0.3297(4) 0.4620(4) 0.0485(12) Uani 1 1 d . . .
C23 C -0.0772(5) 0.3739(4) 0.5229(4) 0.0518(13) Uani 1 1 d . . .
C24 C -0.2096(6) 0.3829(5) 0.4961(5) 0.0741(18) Uani 1 1 d . . .
H24 H -0.2252 0.3627 0.4407 0.089 Uiso 1 1 calc R . .
C25 C -0.3199(7) 0.4221(6) 0.5513(6) 0.096(3) Uani 1 1 d . . .
H25 H -0.4089 0.4240 0.5347 0.116 Uiso 1 1 calc R . .
C31 C -0.0593(7) 0.4097(7) 0.6015(5) 0.095(3) Uani 1 1 d . . .
H31 H 0.0292 0.4070 0.6199 0.115 Uiso 1 1 calc R . .
C32 C -0.1703(9) 0.4500(9) 0.6545(6) 0.129(4) Uani 1 1 d . . .
H32 H -0.1558 0.4726 0.7090 0.155 Uiso 1 1 calc R . .
C33 C -0.2989(8) 0.4572(7) 0.6288(6) 0.105(3) Uani 1 1 d . . .
H33 H -0.3732 0.4863 0.6643 0.126 Uiso 1 1 calc R . .
C35 C 0.4419(8) -0.0006(6) 0.1460(6) 0.090(2) Uani 1 1 d . . .
C36 C 0.3089(6) 0.0801(4) 0.1409(4) 0.0599(15) Uani 1 1 d . . .
C37 C 0.2211(7) 0.0837(5) 0.0736(5) 0.0722(18) Uani 1 1 d . . .
H37 H 0.2424 0.0356 0.0336 0.087 Uiso 1 1 calc R . .
C38 C 0.0984(6) 0.1574(4) 0.0612(4) 0.0557(14) Uani 1 1 d . . .
C39 C 0.0098(7) 0.1613(5) -0.0167(4) 0.0683(16) Uani 1 1 d . . .
C40 C -0.3602(7) 0.6253(6) 0.2495(7) 0.101(3) Uani 1 1 d . . .
H40 H -0.4204 0.6192 0.2988 0.121 Uiso 1 1 calc R . .
C42 C -0.3010(9) 0.7128(7) 0.1125(9) 0.146(5) Uani 1 1 d . . .
H42 H -0.3219 0.7673 0.0685 0.175 Uiso 1 1 calc R . .
C43 C -0.1813(7) 0.6416(5) 0.1042(6) 0.099(3) Uani 1 1 d . . .
H43 H -0.1220 0.6477 0.0543 0.118 Uiso 1 1 calc R . .
C44 C -0.1498(5) 0.5614(4) 0.1700(4) 0.0570(14) Uani 1 1 d . . .
C45 C -0.0225(5) 0.4822(4) 0.1652(4) 0.0528(13) Uani 1 1 d . . .
C46 C 0.0945(6) 0.4979(4) 0.1145(4) 0.0616(15) Uani 1 1 d . . .
H46 H 0.0875 0.5546 0.0732 0.074 Uiso 1 1 calc R . .
C47 C 0.2189(6) 0.4316(4) 0.1244(4) 0.0576(14) Uani 1 1 d . . .
C48 C 0.3428(7) 0.4622(6) 0.0759(6) 0.082(2) Uani 1 1 d . . .
C52 C -0.2733(8) 0.0038(6) 0.3500(6) 0.089(2) Uani 1 1 d . . .
H52 H -0.3568 -0.0148 0.3520 0.107 Uiso 1 1 calc R . .
C53 C -0.1648(8) -0.0590(6) 0.3871(5) 0.085(2) Uani 1 1 d . . .
H53 H -0.1739 -0.1206 0.4147 0.102 Uiso 1 1 calc R . .
C55 C 0.2049(7) -0.0694(5) 0.4185(5) 0.0779(19) Uani 1 1 d . . .
H55 H 0.2840 -0.1118 0.4427 0.094 Uiso 1 1 calc R . .
C57 C -0.0336(6) -0.0342(4) 0.3856(4) 0.0633(15) Uani 1 1 d . . .
C58 C -0.0206(5) 0.0591(4) 0.3445(4) 0.0474(12) Uani 1 1 d . . .
C59 C -0.1389(5) 0.1270(4) 0.3042(3) 0.0462(12) Uani 1 1 d . . .
C60 C -0.2651(6) 0.0994(5) 0.3069(4) 0.0636(15) Uani 1 1 d . . .
C61 C -0.3776(6) 0.1674(5) 0.2674(5) 0.0729(18) Uani 1 1 d . . .
H61 H -0.4633 0.1522 0.2680 0.087 Uiso 1 1 calc R . .
C62 C -0.3592(5) 0.2532(5) 0.2293(5) 0.0673(17) Uani 1 1 d . . .
H62 H -0.4335 0.2992 0.2028 0.081 Uiso 1 1 calc R . .
C63 C -0.2308(6) 0.2777(5) 0.2274(5) 0.0675(17) Uani 1 1 d . . .
H63 H -0.2221 0.3394 0.1998 0.081 Uiso 1 1 calc R . .
C64 C 0.2086(6) 0.0242(4) 0.3773(4) 0.0617(15) Uani 1 1 d . . .
H64 H 0.2913 0.0439 0.3759 0.074 Uiso 1 1 calc R . .
C66 C 0.0852(8) -0.0985(5) 0.4232(5) 0.081(2) Uani 1 1 d . . .
H66 H 0.0812 -0.1611 0.4513 0.097 Uiso 1 1 calc R . .
C67 C -0.1596(14) 0.1798(10) -0.1629(8) 0.148(4) Uani 1 1 d . . .
H67 H -0.2145 0.1871 -0.2134 0.177 Uiso 1 1 calc R . .
Er2 Er 0.11715(2) 0.252263(16) 0.254699(16) 0.04502(10) Uani 1 1 d . . .
F1 F 0.4598(6) -0.0498(4) 0.2282(4) 0.139(2) Uani 1 1 d . . .
F4 F 0.4278(5) 0.2507(6) 0.5661(4) 0.174(3) Uani 1 1 d . . .
F9 F 0.4495(5) -0.0661(3) 0.0872(4) 0.1178(17) Uani 1 1 d . . .
F11 F 0.5515(5) 0.0378(4) 0.1278(4) 0.136(2) Uani 1 1 d . . .
F12 F 0.3105(5) 0.5319(4) 0.0058(4) 0.1203(18) Uani 1 1 d . . .
F13 F 0.4131(5) 0.4957(4) 0.1331(4) 0.1225(18) Uani 1 1 d . . .
F14 F 0.4293(4) 0.3871(4) 0.0443(3) 0.1136(16) Uani 1 1 d . . .
F16 F 0.5111(4) 0.2818(5) 0.4357(4) 0.138(2) Uani 1 1 d . . .
F17 F 0.4803(5) 0.1390(5) 0.4771(4) 0.137(2) Uani 1 1 d . . .
N3 N 0.1001(4) 0.0873(3) 0.3397(3) 0.0460(10) Uani 1 1 d . . .
N4 N -0.1215(4) 0.2148(3) 0.2641(3) 0.0510(10) Uani 1 1 d . . .
O7 O 0.0084(3) 0.3082(3) 0.3882(3) 0.0590(10) Uani 1 1 d . . .
O8 O 0.2833(3) 0.2412(3) 0.3594(3) 0.0613(10) Uani 1 1 d . . .
O9 O -0.0228(3) 0.4023(3) 0.2148(3) 0.0601(10) Uani 1 1 d . . .
O10 O 0.2483(3) 0.3511(3) 0.1735(3) 0.0597(10) Uani 1 1 d . . .
O11 O 0.0593(4) 0.2224(3) 0.1143(3) 0.0553(9) Uani 1 1 d . . .
O12 O 0.2991(3) 0.1340(3) 0.2046(3) 0.0549(9) Uani 1 1 d . . .


_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
C6 C44 1.362(8) . ?
C6 C40 1.387(9) . ?
C6 H6 0.9300 . ?
C8 C40 1.345(12) . ?
C8 C42 1.367(13) . ?
C8 H8 0.9300 . ?
C9 C67 1.349(14) . ?
C9 C10 1.358(10) . ?
C9 H9 0.9300 . ?
C10 C39 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C67 1.347(15) . ?
C11 C12 1.370(13) . ?
C11 H11 0.9300 . ?
C12 C39 1.368(10) . ?
C12 H12 0.9300 . ?
C18 F4 1.292(8) . ?
C18 F16 1.316(10) . ?
C18 F17 1.326(10) . ?
C18 C20 1.539(8) . ?
C20 O8 1.260(7) . ?
C20 C21 1.364(8) . ?
C21 C22 1.410(7) . ?
C21 H21 0.9300 . ?
C22 O7 1.232(6) . ?
C22 C23 1.489(7) . ?
C23 C31 1.355(8) . ?
C23 C24 1.376(8) . ?
C24 C25 1.386(9) . ?
C24 H24 0.9300 . ?
C25 C33 1.344(11) . ?
C25 H25 0.9300 . ?
C31 C32 1.376(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.338(11) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C35 F1 1.318(9) . ?
C35 F9 1.326(8) . ?
C35 F11 1.331(10) . ?
C35 C36 1.530(8) . ?
C36 O12 1.262(7) . ?
C36 C37 1.349(9) . ?
C37 C38 1.411(8) . ?
C37 H37 0.9300 . ?
C38 O11 1.255(6) . ?
C38 C39 1.476(9) . ?
C40 H40 0.9300 . ?
C42 C43 1.378(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.486(7) . ?
C45 O9 1.259(6) . ?
C45 C46 1.404(8) . ?
C46 C47 1.371(8) . ?
C46 H46 0.9300 . ?
C47 O10 1.243(7) . ?
C47 C48 1.521(8) . ?
C48 F14 1.314(8) . ?
C48 F13 1.319(9) . ?
C48 F12 1.330(8) . ?
C52 C53 1.322(10) . ?
C52 C60 1.427(10) . ?
C52 H52 0.9300 . ?
C53 C57 1.433(9) . ?
C53 H53 0.9300 . ?
C55 C66 1.348(9) . ?
C55 C64 1.381(8) . ?
C55 H55 0.9300 . ?
C57 C58 1.402(8) . ?
C57 C66 1.406(9) . ?
C58 N3 1.352(6) . ?
C58 C59 1.437(7) . ?
C59 N4 1.341(7) . ?
C59 C60 1.402(7) . ?
C60 C61 1.394(9) . ?
C61 C62 1.311(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.404(8) . ?
C62 H62 0.9300 . ?
C63 N4 1.326(7) . ?
C63 H63 0.9300 . ?
C64 N3 1.327(7) . ?
C64 H64 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
Er2 O9 2.263(4) . ?
Er2 O11 2.293(4) . ?
Er2 O8 2.294(4) . ?
Er2 O10 2.313(4) . ?
Er2 O12 2.315(3) . ?
Er2 O7 2.335(4) . ?
Er2 N3 2.525(4) . ?
Er2 N4 2.556(4) . ?

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
C44 C6 C40 121.4(7) . . ?
C44 C6 H6 119.3 . . ?
C40 C6 H6 119.3 . . ?
C40 C8 C42 120.6(7) . . ?
C40 C8 H8 119.7 . . ?
C42 C8 H8 119.7 . . ?
C67 C9 C10 119.5(9) . . ?
C67 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C39 122.9(8) . . ?
C9 C10 H10 118.6 . . ?
C39 C10 H10 118.6 . . ?
C67 C11 C12 123.0(10) . . ?
C67 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C39 C12 C11 118.8(9) . . ?
C39 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
F4 C18 F16 106.9(7) . . ?
F4 C18 F17 108.2(9) . . ?
F16 C18 F17 105.6(6) . . ?
F4 C18 C20 114.8(6) . . ?
F16 C18 C20 110.5(8) . . ?
F17 C18 C20 110.4(6) . . ?
O8 C20 C21 128.8(5) . . ?
O8 C20 C18 113.1(5) . . ?
C21 C20 C18 118.0(6) . . ?
C20 C21 C22 122.5(6) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
O7 C22 C21 121.8(5) . . ?
O7 C22 C23 117.8(5) . . ?
C21 C22 C23 120.3(5) . . ?
C31 C23 C24 117.9(6) . . ?
C31 C23 C22 123.9(5) . . ?
C24 C23 C22 118.2(5) . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C33 C25 C24 120.4(7) . . ?
C33 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C23 C31 C32 120.8(7) . . ?
C23 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 121.1(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C25 119.5(7) . . ?
C32 C33 H33 120.3 . . ?
C25 C33 H33 120.3 . . ?
F1 C35 F9 107.5(7) . . ?
F1 C35 F11 106.0(7) . . ?
F9 C35 F11 105.7(6) . . ?
F1 C35 C36 111.9(6) . . ?
F9 C35 C36 113.8(7) . . ?
F11 C35 C36 111.3(7) . . ?
O12 C36 C37 129.8(5) . . ?
O12 C36 C35 111.6(6) . . ?
C37 C36 C35 118.5(6) . . ?
C36 C37 C38 122.8(6) . . ?
C36 C37 H37 118.6 . . ?
C38 C37 H37 118.6 . . ?
O11 C38 C37 122.6(6) . . ?
O11 C38 C39 116.8(5) . . ?
C37 C38 C39 120.6(5) . . ?
C10 C39 C12 117.4(7) . . ?
C10 C39 C38 120.1(6) . . ?
C12 C39 C38 122.3(7) . . ?
C8 C40 C6 119.3(8) . . ?
C8 C40 H40 120.4 . . ?
C6 C40 H40 120.4 . . ?
C8 C42 C43 120.3(8) . . ?
C8 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.8(8) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C6 C44 C43 118.7(6) . . ?
C6 C44 C45 118.7(6) . . ?
C43 C44 C45 122.6(6) . . ?
O9 C45 C46 121.9(5) . . ?
O9 C45 C44 115.7(5) . . ?
C46 C45 C44 122.2(5) . . ?
C47 C46 C45 121.5(5) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
O10 C47 C46 129.0(5) . . ?
O10 C47 C48 113.7(5) . . ?
C46 C47 C48 117.1(6) . . ?
F14 C48 F13 105.8(6) . . ?
F14 C48 F12 106.7(6) . . ?
F13 C48 F12 107.5(6) . . ?
F14 C48 C47 112.0(6) . . ?
F13 C48 C47 110.6(6) . . ?
F12 C48 C47 113.7(6) . . ?
C53 C52 C60 121.6(6) . . ?
C53 C52 H52 119.2 . . ?
C60 C52 H52 119.2 . . ?
C52 C53 C57 121.5(6) . . ?
C52 C53 H53 119.3 . . ?
C57 C53 H53 119.3 . . ?
C66 C55 C64 119.2(6) . . ?
C66 C55 H55 120.4 . . ?
C64 C55 H55 120.4 . . ?
C58 C57 C66 117.2(5) . . ?
C58 C57 C53 119.0(6) . . ?
C66 C57 C53 123.8(6) . . ?
N3 C58 C57 122.4(5) . . ?
N3 C58 C59 118.4(5) . . ?
C57 C58 C59 119.2(5) . . ?
N4 C59 C60 122.9(5) . . ?
N4 C59 C58 117.3(4) . . ?
C60 C59 C58 119.8(5) . . ?
C61 C60 C59 118.2(6) . . ?
C61 C60 C52 122.9(6) . . ?
C59 C60 C52 118.9(6) . . ?
C62 C61 C60 118.2(5) . . ?
C62 C61 H61 120.9 . . ?
C60 C61 H61 120.9 . . ?
C61 C62 C63 121.9(6) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
N4 C63 C62 121.5(6) . . ?
N4 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
N3 C64 C55 123.3(6) . . ?
N3 C64 H64 118.3 . . ?
C55 C64 H64 118.3 . . ?
C55 C66 C57 119.9(6) . . ?
C55 C66 H66 120.0 . . ?
C57 C66 H66 120.0 . . ?
C11 C67 C9 118.3(10) . . ?
C11 C67 H67 120.8 . . ?
C9 C67 H67 120.8 . . ?
O9 Er2 O11 82.57(14) . . ?
O9 Er2 O8 118.17(15) . . ?
O11 Er2 O8 148.96(13) . . ?
O9 Er2 O10 72.25(13) . . ?
O11 Er2 O10 85.20(14) . . ?
O8 Er2 O10 80.36(15) . . ?
O9 Er2 O12 143.81(14) . . ?
O11 Er2 O12 73.52(13) . . ?
O8 Er2 O12 76.80(13) . . ?
O10 Er2 O12 78.92(13) . . ?
O9 Er2 O7 72.81(15) . . ?
O11 Er2 O7 138.85(12) . . ?
O8 Er2 O7 72.00(13) . . ?
O10 Er2 O7 116.45(14) . . ?
O12 Er2 O7 141.54(14) . . ?
O9 Er2 N3 138.28(13) . . ?
O11 Er2 N3 97.04(13) . . ?
O8 Er2 N3 82.49(14) . . ?
O10 Er2 N3 149.47(13) . . ?
O12 Er2 N3 72.66(13) . . ?
O7 Er2 N3 81.38(14) . . ?
O9 Er2 N4 76.98(14) . . ?
O11 Er2 N4 70.13(13) . . ?
O8 Er2 N4 133.99(14) . . ?
O10 Er2 N4 142.65(14) . . ?
O12 Er2 N4 117.85(13) . . ?
O7 Er2 N4 72.46(13) . . ?
N3 Er2 N4 64.09(14) . . ?
C64 N3 C58 117.9(5) . . ?
C64 N3 Er2 121.9(4) . . ?
C58 N3 Er2 120.1(3) . . ?
C63 N4 C59 117.3(5) . . ?
C63 N4 Er2 122.7(4) . . ?
C59 N4 Er2 120.0(3) . . ?
C22 O7 Er2 139.5(3) . . ?
C20 O8 Er2 134.7(3) . . ?
C45 O9 Er2 140.3(3) . . ?
C47 O10 Er2 133.2(3) . . ?
C38 O11 Er2 137.4(4) . . ?
C36 O12 Er2 131.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 1057540'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H26 Er F9 N4 O6'
_chemical_formula_sum            'C44 H26 Er F9 N4 O6'
_chemical_formula_weight         1044.95

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'
F F 0.0171 0.0103 '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           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   21.392(5)
_cell_length_b                   10.941(5)
_cell_length_c                   18.213(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4263(2)
_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       strip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2060
_exptl_absorpt_coefficient_mu    2.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11554
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7509
_reflns_number_gt                5284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0560P)²+2.1558P] where P=(Fo²+2Fc²)/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   -0.008(14)
_refine_ls_number_reflns         7509
_refine_ls_number_parameters     577
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.003
_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
C1 C 0.0262(4) 0.2802(6) 0.3716(4) 0.0580(18) Uani 1 1 d . . .
C2 C -0.0067(4) 0.3792(7) 0.4101(4) 0.064(2) Uani 1 1 d . . .
C3 C 0.0186(5) 0.4960(8) 0.4094(5) 0.078(2) Uani 1 1 d . . .
H3 H 0.0567 0.5093 0.3861 0.094 Uiso 1 1 calc R . .
C4 C 0.0090(4) 0.1580(7) 0.3791(5) 0.071(2) Uani 1 1 d . . .
H4 H -0.0227 0.1395 0.4122 0.085 Uiso 1 1 calc R . .
C5 C 0.0350(3) 0.0656(7) 0.3422(4) 0.0579(18) Uani 1 1 d . . .
C6 C 0.1093(6) 0.5432(9) 0.2141(8) 0.112(5) Uani 1 1 d . . .
H6 H 0.1471 0.5388 0.2392 0.134 Uiso 1 1 calc R . .
C7 C 0.1968(4) 0.2644(7) 0.0723(5) 0.0615(19) Uani 1 1 d . . .
C8 C 0.1835(4) 0.1477(8) 0.0441(5) 0.083(3) Uani 1 1 d . . .
H8 H 0.2006 0.1238 -0.0006 0.099 Uiso 1 1 calc R . .
C9 C -0.0118(5) 0.3383(11) 0.1483(6) 0.091(3) Uani 1 1 d . . .
C10 C 0.0239(6) 0.4504(10) 0.1619(6) 0.096(4) Uani 1 1 d . . .
C11 C 0.2567(5) 0.3357(10) 0.2879(5) 0.084(3) Uani 1 1 d . . .
C12 C 0.2906(5) 0.2325(10) 0.2776(6) 0.091(3) Uani 1 1 d . . .
H12 H 0.3339 0.2375 0.2797 0.109 Uiso 1 1 calc R . .
C13 C 0.2624(4) 0.1160(8) 0.2637(5) 0.073(2) Uani 1 1 d . . .
C14 C 0.2993(4) 0.0072(10) 0.2561(5) 0.080(3) Uani 1 1 d . . .
C15 C 0.2744(4) -0.0914(9) 0.2207(8) 0.098(3) Uani 1 1 d . . .
H15 H 0.2347 -0.0839 0.2004 0.117 Uiso 1 1 calc R . .
C16 C 0.1449(4) 0.0674(7) 0.0827(5) 0.065(2) Uani 1 1 d . . .
C17 C 0.2354(3) 0.3515(7) 0.0269(4) 0.0628(19) Uani 1 1 d . . .
C18 C 0.2501(5) 0.4600(9) 0.0584(6) 0.103(4) Uani 1 1 d . . .
H18 H 0.2382 0.4762 0.1066 0.124 Uiso 1 1 calc R . .
C19 C -0.0637(4) 0.3630(9) 0.4472(5) 0.085(3) Uani 1 1 d . . .
H19 H -0.0820 0.2860 0.4495 0.102 Uiso 1 1 calc R . .
C20 C -0.0117(7) 0.5926(9) 0.4426(6) 0.101(3) Uani 1 1 d . . .
H20 H 0.0057 0.6705 0.4409 0.121 Uiso 1 1 calc R . .
C21 C 0.0150(5) -0.0641(8) 0.3562(7) 0.090(3) Uani 1 1 d . . .
C22 C -0.0921(7) 0.4598(14) 0.4795(7) 0.120(5) Uani 1 1 d . . .
H22 H -0.1300 0.4480 0.5036 0.144 Uiso 1 1 calc R . .
C24 C 0.0008(8) 0.5644(13) 0.1397(7) 0.131(6) Uani 1 1 d . . .
C25 C -0.0689(7) 0.3393(17) 0.1106(7) 0.123(5) Uani 1 1 d . . .
C26 C 0.1340(7) -0.0571(10) 0.0471(6) 0.105(4) Uani 1 1 d . . .
C27 C 0.3046(6) -0.2000(11) 0.2135(10) 0.134(6) Uani 1 1 d . . .
H27 H 0.2839 -0.2657 0.1921 0.161 Uiso 1 1 calc R . .
C28 C 0.3628(7) -0.2140(14) 0.236(2) 0.144(7) Uani 1 1 d . . .
H28 H 0.3843 -0.2860 0.2263 0.173 Uiso 1 1 calc R . .
C29 C 0.2547(4) 0.3296(9) -0.0421(5) 0.083(3) Uani 1 1 d . . .
H29 H 0.2445 0.2556 -0.0642 0.100 Uiso 1 1 calc R . .
C30 C 0.2894(5) 0.4141(12) -0.0811(6) 0.107(4) Uani 1 1 d . . .
H30 H 0.3031 0.3958 -0.1283 0.129 Uiso 1 1 calc R . .
C31 C 0.3035(7) 0.5248(12) -0.0502(8) 0.134(5) Uani 1 1 d . . .
H31 H 0.3264 0.5832 -0.0757 0.161 Uiso 1 1 calc R . .
C32 C 0.2901(6) 0.4526(12) 0.3012(9) 0.115(4) Uani 1 1 d . . .
C33 C 0.2826(7) 0.5458(11) 0.0188(6) 0.139(6) Uani 1 1 d . . .
H33 H 0.2906 0.6213 0.0402 0.167 Uiso 1 1 calc R . .
C34 C 0.3607(5) -0.0063(14) 0.2819(6) 0.107(4) Uani 1 1 d . . .
H34 H 0.3815 0.0589 0.3036 0.128 Uiso 1 1 calc R . .
C35 C 0.0865(9) 0.6554(11) 0.1948(9) 0.141(6) Uani 1 1 d . . .
H35 H 0.1093 0.7240 0.2086 0.170 Uiso 1 1 calc R . .
C36 C -0.0996(7) 0.2302(19) 0.1005(9) 0.139(6) Uani 1 1 d . . .
H36 H -0.1382 0.2294 0.0770 0.167 Uiso 1 1 calc R . .
C37 C -0.0744(6) 0.1248(15) 0.1240(8) 0.133(5) Uani 1 1 d . . .
H37 H -0.0943 0.0505 0.1156 0.160 Uiso 1 1 calc R . .
C38 C -0.0667(7) 0.5741(12) 0.4778(6) 0.110(4) Uani 1 1 d . . .
H38 H -0.0871 0.6390 0.5006 0.133 Uiso 1 1 calc R . .
C39 C 0.3909(6) -0.1245(16) 0.2741(7) 0.113(4) Uani 1 1 d . . .
H39 H 0.4298 -0.1380 0.2954 0.136 Uiso 1 1 calc R . .
C40 C -0.0180(5) 0.1302(10) 0.1611(7) 0.104(4) Uani 1 1 d . . .
H40 H -0.0008 0.0574 0.1782 0.125 Uiso 1 1 calc R . .
C41 C -0.0923(9) 0.450(2) 0.0812(9) 0.161(8) Uani 1 1 d . . .
C42 C -0.0582(11) 0.5611(18) 0.0957(9) 0.152(8) Uani 1 1 d . . .
C44 C 0.0347(11) 0.6727(15) 0.1582(11) 0.176(11) Uani 1 1 d . . .
H44 H 0.0209 0.7503 0.1451 0.211 Uiso 1 1 calc R . .
C45 C -0.121(2) 0.676(4) 0.025(2) 0.29(3) Uani 1 1 d . . .
H45 H -0.1303 0.7458 -0.0024 0.350 Uiso 1 1 calc R . .
C46 C -0.1551(15) 0.582(4) 0.020(2) 0.29(3) Uani 1 1 d . . .
H46 H -0.1942 0.5958 -0.0015 0.352 Uiso 1 1 calc R . .
N1 N 0.0796(4) 0.4407(7) 0.1982(4) 0.083(2) Uani 1 1 d . . .
N2 N 0.0134(4) 0.2344(7) 0.1737(4) 0.078(2) Uani 1 1 d . . .
N3 N -0.0739(10) 0.6757(16) 0.0670(9) 0.221(10) Uani 1 1 d . . .
N4 N -0.1427(7) 0.4564(17) 0.0414(8) 0.197(8) Uani 1 1 d . . .
O1 O 0.0704(3) 0.3089(5) 0.3306(3) 0.0697(15) Uani 1 1 d . . .
O3 O 0.1173(2) 0.0820(5) 0.1399(3) 0.0688(15) Uani 1 1 d . . .
O4 O 0.1778(2) 0.3014(5) 0.1323(3) 0.0599(13) Uani 1 1 d . . .
O5 O 0.2046(2) 0.1087(5) 0.2541(3) 0.0752(17) Uani 1 1 d . . .
O7 O 0.0754(3) 0.0722(5) 0.2919(3) 0.0650(14) Uani 1 1 d . . .
O8 O 0.1974(3) 0.3499(5) 0.2843(3) 0.0797(17) Uani 1 1 d . . .
F1 F 0.1505(6) -0.0701(8) -0.0193(5) 0.192(5) Uani 1 1 d . . .
F2 F 0.1586(5) -0.1446(6) 0.0863(5) 0.158(3) Uani 1 1 d . . .
F3 F 0.0733(5) -0.0879(7) 0.0491(5) 0.151(3) Uani 1 1 d . . .
F4 F 0.2872(6) 0.5235(9) 0.2437(7) 0.246(7) Uani 1 1 d . . .
F5 F 0.3502(5) 0.4420(9) 0.3137(6) 0.188(4) Uani 1 1 d . . .
F6 F 0.2702(4) 0.5132(7) 0.3567(6) 0.159(3) Uani 1 1 d . . .
F7 F 0.0592(4) -0.1366(7) 0.3669(7) 0.190(5) Uani 1 1 d . . .
F8 F -0.0110(5) -0.1139(7) 0.3001(7) 0.183(4) Uani 1 1 d . . .
F9 F -0.0272(5) -0.0780(6) 0.4049(6) 0.215(6) Uani 1 1 d . . .
Er1 Er 0.121485(12) 0.23145(2) 0.23011(6) 0.05705(12) Uani 1 1 d . . .


_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
C1 O1 1.245(9) . ?
C1 C4 1.393(10) . ?
C1 C2 1.470(10) . ?
C2 C3 1.388(11) . ?
C2 C19 1.406(11) . ?
C3 C20 1.380(13) . ?
C4 C5 1.336(10) . ?
C5 O7 1.263(9) . ?
C5 C21 1.504(11) . ?
C6 N1 1.321(12) . ?
C6 C35 1.368(17) . ?
C7 O4 1.235(9) . ?
C7 C8 1.405(11) . ?
C7 C17 1.508(10) . ?
C8 C16 1.395(11) . ?
C9 N2 1.339(12) . ?
C9 C25 1.403(17) . ?
C9 C10 1.465(15) . ?
C10 N1 1.367(13) . ?
C10 C24 1.400(13) . ?
C11 O8 1.278(11) . ?
C11 C12 1.355(14) . ?
C11 C32 1.485(14) . ?
C12 C13 1.432(12) . ?
C13 O5 1.251(9) . ?
C13 C14 1.434(12) . ?
C14 C15 1.364(13) . ?
C14 C34 1.403(12) . ?
C15 C27 1.358(13) . ?
C16 O3 1.208(10) . ?
C16 C26 1.527(13) . ?
C17 C29 1.345(12) . ?
C17 C18 1.355(12) . ?
C18 C33 1.374(13) . ?
C19 C22 1.356(15) . ?
C20 C38 1.356(17) . ?
C21 F7 1.250(11) . ?
C21 F9 1.275(12) . ?
C21 F8 1.283(14) . ?
C22 C38 1.364(17) . ?
C24 C44 1.43(2) . ?
C24 C42 1.50(3) . ?
C25 C36 1.37(2) . ?
C25 C41 1.42(2) . ?
C26 F1 1.268(13) . ?
C26 F2 1.306(14) . ?
C26 F3 1.342(14) . ?
C27 C28 1.323(19) . ?
C28 C39 1.34(3) . ?
C29 C30 1.381(13) . ?
C30 C31 1.368(16) . ?
C31 C33 1.353(16) . ?
C32 F6 1.283(16) . ?
C32 F4 1.304(15) . ?
C32 F5 1.311(15) . ?
C34 C39 1.452(19) . ?
C35 C44 1.30(3) . ?
C36 C37 1.343(19) . ?
C37 C40 1.386(15) . ?
C40 N2 1.343(11) . ?
C41 N4 1.30(2) . ?
C41 C42 1.44(2) . ?
C42 N3 1.400(19) . ?
C45 N3 1.27(5) . ?
C45 C46 1.27(7) . ?
C46 N4 1.46(4) . ?
N1 Er1 2.526(7) . ?
N2 Er1 2.531(8) . ?
O1 Er1 2.295(5) . ?
O3 Er1 2.320(6) . ?
O4 Er1 2.282(5) . ?
O5 Er1 2.272(6) . ?
O7 Er1 2.296(5) . ?
O8 Er1 2.301(6) . ?

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 C1 C4 120.1(7) . . ?
O1 C1 C2 117.6(7) . . ?
C4 C1 C2 122.3(7) . . ?
C3 C2 C19 117.4(8) . . ?
C3 C2 C1 119.2(8) . . ?
C19 C2 C1 123.5(8) . . ?
C20 C3 C2 121.2(10) . . ?
C5 C4 C1 124.6(7) . . ?
O7 C5 C4 127.4(7) . . ?
O7 C5 C21 111.8(7) . . ?
C4 C5 C21 120.7(7) . . ?
N1 C6 C35 122.3(14) . . ?
O4 C7 C8 123.7(7) . . ?
O4 C7 C17 117.3(7) . . ?
C8 C7 C17 119.0(7) . . ?
C16 C8 C7 120.5(8) . . ?
N2 C9 C25 121.7(12) . . ?
N2 C9 C10 116.3(9) . . ?
C25 C9 C10 122.0(12) . . ?
N1 C10 C24 121.0(14) . . ?
N1 C10 C9 118.0(9) . . ?
C24 C10 C9 121.0(14) . . ?
O8 C11 C12 128.7(9) . . ?
O8 C11 C32 112.4(11) . . ?
C12 C11 C32 118.9(11) . . ?
C11 C12 C13 122.8(9) . . ?
O5 C13 C12 119.8(9) . . ?
O5 C13 C14 118.4(8) . . ?
C12 C13 C14 121.7(9) . . ?
C15 C14 C34 116.1(10) . . ?
C15 C14 C13 119.2(8) . . ?
C34 C14 C13 124.7(10) . . ?
C27 C15 C14 123.5(10) . . ?
O3 C16 C8 129.8(8) . . ?
O3 C16 C26 114.1(8) . . ?
C8 C16 C26 116.0(8) . . ?
C29 C17 C18 118.8(8) . . ?
C29 C17 C7 124.6(8) . . ?
C18 C17 C7 116.6(8) . . ?
C17 C18 C33 119.5(10) . . ?
C22 C19 C2 119.9(10) . . ?
C38 C20 C3 120.0(11) . . ?
F7 C21 F9 110.6(11) . . ?
F7 C21 F8 100.5(11) . . ?
F9 C21 F8 101.4(11) . . ?
F7 C21 C5 114.2(9) . . ?
F9 C21 C5 115.5(9) . . ?
F8 C21 C5 112.9(10) . . ?
C19 C22 C38 121.8(12) . . ?
C10 C24 C44 119.5(16) . . ?
C10 C24 C42 115.4(16) . . ?
C44 C24 C42 125.1(14) . . ?
C36 C25 C9 118.4(13) . . ?
C36 C25 C41 121.6(17) . . ?
C9 C25 C41 119.9(18) . . ?
F1 C26 F2 109.1(13) . . ?
F1 C26 F3 105.5(11) . . ?
F2 C26 F3 101.0(8) . . ?
F1 C26 C16 117.5(9) . . ?
F2 C26 C16 111.2(10) . . ?
F3 C26 C16 111.1(11) . . ?
C28 C27 C15 121.2(16) . . ?
C27 C28 C39 120.0(17) . . ?
C17 C29 C30 121.7(10) . . ?
C31 C30 C29 120.0(10) . . ?
C33 C31 C30 117.3(10) . . ?
F6 C32 F4 108.0(14) . . ?
F6 C32 F5 103.6(11) . . ?
F4 C32 F5 103.7(13) . . ?
F6 C32 C11 114.5(12) . . ?
F4 C32 C11 111.0(11) . . ?
F5 C32 C11 115.1(12) . . ?
C31 C33 C18 122.6(11) . . ?
C14 C34 C39 118.5(12) . . ?
C44 C35 C6 124.4(17) . . ?
C37 C36 C25 120.8(13) . . ?
C36 C37 C40 117.9(14) . . ?
C20 C38 C22 119.6(10) . . ?
C28 C39 C34 120.2(12) . . ?
N2 C40 C37 123.7(11) . . ?
N4 C41 C25 123(2) . . ?
N4 C41 C42 119(2) . . ?
C25 C41 C42 118.2(17) . . ?
N3 C42 C41 124(2) . . ?
N3 C42 C24 112(2) . . ?
C41 C42 C24 123.1(14) . . ?
C35 C44 C24 115.5(14) . . ?
N3 C45 C46 120(3) . . ?
C45 C46 N4 130(4) . . ?
C6 N1 C10 117.3(10) . . ?
C6 N1 Er1 123.2(8) . . ?
C10 N1 Er1 119.4(7) . . ?
C9 N2 C40 117.5(9) . . ?
C9 N2 Er1 121.2(7) . . ?
C40 N2 Er1 121.0(6) . . ?
C45 N3 C42 115(3) . . ?
C41 N4 C46 111(3) . . ?
C1 O1 Er1 138.3(5) . . ?
C16 O3 Er1 133.2(5) . . ?
C7 O4 Er1 139.0(5) . . ?
C13 O5 Er1 139.7(6) . . ?
C5 O7 Er1 133.9(5) . . ?
C11 O8 Er1 130.7(6) . . ?
O5 Er1 O4 86.3(2) . . ?
O5 Er1 O1 116.0(2) . . ?
O4 Er1 O1 138.61(17) . . ?
O5 Er1 O7 78.06(19) . . ?
O4 Er1 O7 149.68(19) . . ?
O1 Er1 O7 71.64(18) . . ?
O5 Er1 O8 72.4(2) . . ?
O4 Er1 O8 76.9(2) . . ?
O1 Er1 O8 77.6(2) . . ?
O7 Er1 O8 121.4(2) . . ?
O5 Er1 O3 75.5(2) . . ?
O4 Er1 O3 72.76(19) . . ?
O1 Er1 O3 143.83(18) . . ?
O7 Er1 O3 78.2(2) . . ?
O8 Er1 O3 136.7(2) . . ?
O5 Er1 N1 149.1(2) . . ?
O4 Er1 N1 72.8(2) . . ?
O1 Er1 N1 71.3(2) . . ?
O7 Er1 N1 130.4(2) . . ?
O8 Er1 N1 80.7(3) . . ?
O3 Er1 N1 117.5(3) . . ?
O5 Er1 N2 143.3(2) . . ?
O4 Er1 N2 99.3(2) . . ?
O1 Er1 N2 83.3(2) . . ?
O7 Er1 N2 79.4(2) . . ?
O8 Er1 N2 144.3(2) . . ?
O3 Er1 N2 71.7(2) . . ?
N1 Er1 N2 64.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.067
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_123
_database_code_depnum_ccdc_archive 'CCDC 1057541'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-07-27 downloaded from the CCDC.
;

_audit_creation_date             2014-12-28T11:40:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C48 H28 Er F9 N4 O6'
_chemical_formula_sum            'C48 H28 Er F9 N4 O6'
_chemical_formula_weight         1095.01

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'

_cell_length_a                   28.129(5)
_cell_length_b                   28.129(5)
_cell_length_c                   11.620(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     9194(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       strip
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4328
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0653
_diffrn_reflns_number            17869
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8120
_reflns_number_gt                4723
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0561P)²+0.0000P] where P=(Fo²+2Fc²)/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_number_reflns         8120
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1328
_refine_ls_wR_factor_gt          0.1149
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.078

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.721762(11) 0.000272(11) 0.23038(3) 0.06273(14) Uani 1 1 d . . .
O1 O 0.72536(16) 0.05275(16) 0.3819(4) 0.0754(13) Uani 1 1 d . . .
O2 O 0.68448(18) -0.03437(16) 0.3858(4) 0.0835(14) Uani 1 1 d . . .
N2 N 0.65652(19) -0.04805(18) 0.1412(5) 0.0639(14) Uani 1 1 d . . .
C25 C 0.6112(2) -0.0331(2) 0.1467(5) 0.0539(15) Uani 1 1 d . . .
O3 O 0.75336(18) -0.07478(17) 0.2420(4) 0.0837(15) Uani 1 1 d . . .
N1 N 0.64206(19) 0.03986(19) 0.2187(4) 0.0631(14) Uani 1 1 d . . .
C26 C 0.6036(2) 0.0146(2) 0.1896(5) 0.0544(15) Uani 1 1 d . . .
C27 C 0.5585(2) 0.0335(2) 0.1961(5) 0.0595(16) Uani 1 1 d . . .
C4 C 0.7219(2) 0.0516(2) 0.4891(6) 0.0607(17) Uani 1 1 d . . .
O4 O 0.79974(18) 0.00930(18) 0.2741(5) 0.0860(15) Uani 1 1 d . . .
C24 C 0.5734(2) -0.0608(2) 0.1104(5) 0.0559(16) Uani 1 1 d . . .
C31 C 0.5175(2) 0.0040(3) 0.1645(5) 0.0621(17) Uani 1 1 d . . .
N3 N 0.4736(2) 0.0223(2) 0.1761(5) 0.0714(15) Uani 1 1 d . . .
C30 C 0.6357(3) 0.0848(3) 0.2516(6) 0.0725(19) Uani 1 1 d . . .
H30 H 0.6626 0.1025 0.2705 0.087 Uiso 1 1 calc R . .
N4 N 0.4895(2) -0.0705(2) 0.0891(4) 0.0711(16) Uani 1 1 d . . .
C17 C 0.8319(2) -0.0152(3) 0.3192(6) 0.0697(18) Uani 1 1 d . . .
C32 C 0.5257(2) -0.0433(2) 0.1219(5) 0.0601(17) Uani 1 1 d . . .
C3 C 0.7028(3) 0.0122(3) 0.5466(6) 0.076(2) Uani 1 1 d . . .
H3 H 0.7014 0.0128 0.6266 0.091 Uiso 1 1 calc R . .
C33 C 0.4450(3) -0.0526(3) 0.1015(6) 0.073(2) Uani 1 1 d . . .
F6 F 0.6794(2) -0.06814(18) 0.6702(5) 0.1307(18) Uani 1 1 d . . .
C36 C 0.3539(3) -0.0165(4) 0.1229(7) 0.100(3) Uani 1 1 d . . .
H36 H 0.323 -0.0053 0.1301 0.12 Uiso 1 1 calc R . .
F5 F 0.6813(4) -0.1075(2) 0.5265(6) 0.245(5) Uani 1 1 d . . .
C21 C 0.6642(3) -0.0899(3) 0.0944(7) 0.079(2) Uani 1 1 d . . .
H21 H 0.6954 -0.1007 0.0893 0.095 Uiso 1 1 calc R . .
C20 C 0.7913(4) -0.1438(3) 0.2944(12) 0.109(3) Uani 1 1 d . . .
C2 C 0.6861(3) -0.0268(3) 0.4911(7) 0.0715(19) Uani 1 1 d . . .
C5 C 0.7407(2) 0.0940(2) 0.5506(6) 0.0657(18) Uani 1 1 d . . .
C11 C 0.8730(2) 0.0111(3) 0.3683(5) 0.0686(19) Uani 1 1 d . . .
F1 F 0.7650(3) -0.1597(2) 0.3731(8) 0.187(4) Uani 1 1 d . . .
C19 C 0.7904(3) -0.0906(3) 0.2846(6) 0.0699(19) Uani 1 1 d . . .
C22 C 0.6285(3) -0.1189(3) 0.0526(8) 0.093(2) Uani 1 1 d . . .
H22 H 0.6358 -0.1481 0.0196 0.111 Uiso 1 1 calc R . .
C28 C 0.5533(3) 0.0808(3) 0.2325(6) 0.077(2) Uani 1 1 d . . .
H28 H 0.5232 0.0942 0.2381 0.092 Uiso 1 1 calc R . .
C35 C 0.3906(3) 0.0116(3) 0.1543(6) 0.088(2) Uani 1 1 d . . .
H35 H 0.3852 0.0422 0.1818 0.105 Uiso 1 1 calc R . .
C38 C 0.4068(3) -0.0815(3) 0.0694(6) 0.088(2) Uani 1 1 d . . .
H38 H 0.4115 -0.1123 0.0425 0.105 Uiso 1 1 calc R . .
C14 C 0.9445(4) 0.0646(4) 0.4629(11) 0.126(4) Uani 1 1 d . . .
H14 H 0.9694 0.0827 0.4923 0.151 Uiso 1 1 calc R . .
C34 C 0.4375(3) -0.0061(3) 0.1450(6) 0.077(2) Uani 1 1 d . . .
C15 C 0.8766(3) 0.0589(3) 0.3495(7) 0.085(2) Uani 1 1 d . . .
H15 H 0.8542 0.0741 0.3036 0.102 Uiso 1 1 calc R . .
C37 C 0.3619(3) -0.0625(4) 0.0794(7) 0.106(3) Uani 1 1 d . . .
H37 H 0.3359 -0.0807 0.0565 0.127 Uiso 1 1 calc R . .
C18 C 0.8287(3) -0.0649(3) 0.3268(6) 0.081(2) Uani 1 1 d . . .
H18 H 0.8534 -0.0814 0.3619 0.098 Uiso 1 1 calc R . .
C1 C 0.6667(5) -0.0676(3) 0.5627(8) 0.113(3) Uani 1 1 d . . .
C16 C 0.9125(3) 0.0847(4) 0.3968(8) 0.108(3) Uani 1 1 d . . .
H16 H 0.9143 0.1171 0.382 0.13 Uiso 1 1 calc R . .
C23 C 0.5827(3) -0.1042(2) 0.0602(7) 0.081(2) Uani 1 1 d . . .
H23 H 0.5581 -0.123 0.0321 0.098 Uiso 1 1 calc R . .
F3 F 0.8342(2) -0.16129(18) 0.3089(7) 0.171(3) Uani 1 1 d . . .
C6 C 0.7725(3) 0.1233(3) 0.4960(7) 0.085(2) Uani 1 1 d . . .
H6 H 0.7817 0.116 0.4211 0.101 Uiso 1 1 calc R . .
C9 C 0.7471(4) 0.1452(4) 0.7134(7) 0.112(3) Uani 1 1 d . . .
H9 H 0.7382 0.1532 0.7881 0.135 Uiso 1 1 calc R . .
C12 C 0.9064(3) -0.0112(3) 0.4381(8) 0.108(3) Uani 1 1 d . . .
H12 H 0.9055 -0.0438 0.4505 0.129 Uiso 1 1 calc R . .
F4 F 0.6206(3) -0.0663(3) 0.5646(7) 0.214(4) Uani 1 1 d . . .
C13 C 0.9415(3) 0.0170(5) 0.4891(9) 0.135(4) Uani 1 1 d . . .
H13 H 0.9629 0.0036 0.5407 0.162 Uiso 1 1 calc R . .
F2 F 0.7769(3) -0.1637(2) 0.2014(7) 0.182(3) Uani 1 1 d . . .
C10 C 0.7277(3) 0.1034(3) 0.6620(7) 0.091(2) Uani 1 1 d . . .
H10 H 0.7071 0.0835 0.7022 0.109 Uiso 1 1 calc R . .
C8 C 0.7785(4) 0.1739(3) 0.6562(11) 0.118(3) Uani 1 1 d . . .
H8 H 0.7911 0.2007 0.6914 0.141 Uiso 1 1 calc R . .
C29 C 0.5921(3) 0.1069(3) 0.2595(6) 0.083(2) Uani 1 1 d . . .
H29 H 0.5894 0.1385 0.2824 0.099 Uiso 1 1 calc R . .
C7 C 0.7908(3) 0.1621(3) 0.5462(10) 0.115(3) Uani 1 1 d . . .
H7 H 0.8121 0.1811 0.5059 0.139 Uiso 1 1 calc R . .
O5 O 0.73781(15) 0.07231(15) 0.1446(4) 0.0713(12) Uani 1 1 d . . .
O6 O 0.74700(17) -0.01527(16) 0.0456(4) 0.0726(12) Uani 1 1 d . . .
C41 C 0.7703(2) 0.0066(3) -0.0299(6) 0.0629(18) Uani 1 1 d . . .
C39 C 0.7651(2) 0.0830(3) 0.0635(6) 0.0664(18) Uani 1 1 d . . .
C40 C 0.7825(2) 0.0550(3) -0.0212(6) 0.072(2) Uani 1 1 d . . .
H40 H 0.803 0.0681 -0.0752 0.087 Uiso 1 1 calc R . .
F7 F 0.8090(2) 0.14713(17) -0.0126(6) 0.148(2) Uani 1 1 d . . .
F9 F 0.7997(2) 0.14647(19) 0.1617(6) 0.161(3) Uani 1 1 d . . .
F8 F 0.7436(2) 0.16327(17) 0.0550(7) 0.179(3) Uani 1 1 d . . .
C45 C 0.7997(3) 0.0005(4) -0.2313(7) 0.099(3) Uani 1 1 d . . .
H45 H 0.8007 0.0335 -0.2352 0.119 Uiso 1 1 calc R . .
C43 C 0.7857(2) -0.0218(3) -0.1319(6) 0.0682(19) Uani 1 1 d . . .
C42 C 0.7779(3) 0.1356(3) 0.0688(8) 0.089(2) Uani 1 1 d . . .
C44 C 0.7849(3) -0.0706(3) -0.1260(8) 0.101(3) Uani 1 1 d . . .
H44 H 0.7743 -0.0855 -0.0593 0.121 Uiso 1 1 calc R . .
C46 C 0.7996(4) -0.0973(4) -0.2176(10) 0.130(4) Uani 1 1 d . . .
H46 H 0.8001 -0.1303 -0.212 0.157 Uiso 1 1 calc R . .
C47 C 0.8134(3) -0.0757(5) -0.3173(10) 0.130(4) Uani 1 1 d . . .
H47 H 0.8236 -0.0939 -0.3794 0.156 Uiso 1 1 calc R . .
C48 C 0.8122(3) -0.0267(5) -0.3257(10) 0.134(4) Uani 1 1 d . . .
H48 H 0.8199 -0.012 -0.395 0.16 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O4 2.266(5) . ?
Er1 O3 2.295(5) . ?
Er1 O1 2.300(5) . ?
Er1 O5 2.303(5) . ?
Er1 O6 2.304(5) . ?
Er1 O2 2.304(5) . ?
Er1 N1 2.507(5) . ?
Er1 N2 2.508(5) . ?
O1 C4 1.250(7) . ?
O2 C2 1.244(8) . ?
N2 C21 1.316(8) . ?
N2 C25 1.344(7) . ?
C25 C24 1.385(8) . ?
C25 C26 1.446(8) . ?
O3 C19 1.235(8) . ?
N1 C30 1.334(8) . ?
N1 C26 1.337(7) . ?
C26 C27 1.378(8) . ?
C27 C28 1.404(9) . ?
C27 C31 1.467(8) . ?
C4 C3 1.401(9) . ?
C4 C5 1.489(9) . ?
O4 C17 1.252(8) . ?
C24 C23 1.377(8) . ?
C24 C32 1.435(8) . ?
C31 N3 1.347(8) . ?
C31 C32 1.437(9) . ?
N3 C34 1.342(8) . ?
C30 C29 1.379(10) . ?
N4 C32 1.332(7) . ?
N4 C33 1.355(9) . ?
C17 C18 1.402(9) . ?
C17 C11 1.489(9) . ?
C3 C2 1.356(9) . ?
C33 C38 1.399(9) . ?
C33 C34 1.419(10) . ?
F6 C1 1.299(10) . ?
C36 C35 1.351(10) . ?
C36 C37 1.408(11) . ?
F5 C1 1.268(11) . ?
C21 C22 1.380(9) . ?
C20 F1 1.259(11) . ?
C20 F2 1.283(12) . ?
C20 F3 1.315(9) . ?
C20 C19 1.501(10) . ?
C2 C1 1.518(10) . ?
C5 C10 1.372(9) . ?
C5 C6 1.372(9) . ?
C11 C15 1.366(9) . ?
C11 C12 1.391(10) . ?
C19 C18 1.387(9) . ?
C22 C23 1.355(9) . ?
C28 C29 1.351(10) . ?
C35 C34 1.412(9) . ?
C38 C37 1.377(11) . ?
C14 C16 1.312(12) . ?
C14 C13 1.375(13) . ?
C15 C16 1.357(10) . ?
C1 F4 1.298(13) . ?
C6 C7 1.340(10) . ?
C9 C8 1.368(12) . ?
C9 C10 1.428(11) . ?
C12 C13 1.398(12) . ?
C8 C7 1.366(13) . ?
O5 C39 1.252(7) . ?
O6 C41 1.255(7) . ?
C41 C40 1.408(9) . ?
C41 C43 1.494(9) . ?
C39 C40 1.351(9) . ?
C39 C42 1.524(10) . ?
F7 C42 1.330(9) . ?
F9 C42 1.279(9) . ?
F8 C42 1.250(9) . ?
C45 C43 1.371(10) . ?
C45 C48 1.383(13) . ?
C43 C44 1.373(10) . ?
C44 C46 1.367(11) . ?
C46 C47 1.364(14) . ?
C47 C48 1.382(13) . ?

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
O4 Er1 O3 73.43(18) . . ?
O4 Er1 O1 73.37(17) . . ?
O3 Er1 O1 121.88(17) . . ?
O4 Er1 O5 78.97(17) . . ?
O3 Er1 O5 139.39(17) . . ?
O1 Er1 O5 76.01(16) . . ?
O4 Er1 O6 86.09(17) . . ?
O3 Er1 O6 76.18(17) . . ?
O1 Er1 O6 145.28(15) . . ?
O5 Er1 O6 72.72(16) . . ?
O4 Er1 O2 108.20(18) . . ?
O3 Er1 O2 74.98(17) . . ?
O1 Er1 O2 72.03(16) . . ?
O5 Er1 O2 143.18(17) . . ?
O6 Er1 O2 142.23(16) . . ?
O4 Er1 N1 145.90(18) . . ?
O3 Er1 N1 139.31(17) . . ?
O1 Er1 N1 78.21(17) . . ?
O5 Er1 N1 76.18(16) . . ?
O6 Er1 N1 108.03(17) . . ?
O2 Er1 N1 79.82(17) . . ?
O4 Er1 N2 149.52(18) . . ?
O3 Er1 N2 79.00(17) . . ?
O1 Er1 N2 134.14(17) . . ?
O5 Er1 N2 116.19(16) . . ?
O6 Er1 N2 74.78(17) . . ?
O2 Er1 N2 76.21(17) . . ?
N1 Er1 N2 64.15(17) . . ?
C4 O1 Er1 137.9(4) . . ?
C2 O2 Er1 133.0(5) . . ?
C21 N2 C25 117.1(5) . . ?
C21 N2 Er1 122.4(5) . . ?
C25 N2 Er1 120.3(4) . . ?
N2 C25 C24 122.5(6) . . ?
N2 C25 C26 116.5(5) . . ?
C24 C25 C26 121.0(6) . . ?
C19 O3 Er1 133.0(5) . . ?
C30 N1 C26 118.0(6) . . ?
C30 N1 Er1 121.7(4) . . ?
C26 N1 Er1 120.0(4) . . ?
N1 C26 C27 121.7(6) . . ?
N1 C26 C25 117.5(6) . . ?
C27 C26 C25 120.8(6) . . ?
C26 C27 C28 118.6(6) . . ?
C26 C27 C31 119.4(6) . . ?
C28 C27 C31 122.0(6) . . ?
O1 C4 C3 121.8(6) . . ?
O1 C4 C5 115.4(6) . . ?
C3 C4 C5 122.8(6) . . ?
C17 O4 Er1 137.0(5) . . ?
C23 C24 C25 118.8(6) . . ?
C23 C24 C32 121.5(6) . . ?
C25 C24 C32 119.7(6) . . ?
N3 C31 C32 122.4(6) . . ?
N3 C31 C27 118.6(6) . . ?
C32 C31 C27 118.9(6) . . ?
C34 N3 C31 116.1(6) . . ?
N1 C30 C29 124.4(7) . . ?
C32 N4 C33 117.5(6) . . ?
O4 C17 C18 121.9(7) . . ?
O4 C17 C11 116.6(7) . . ?
C18 C17 C11 121.5(7) . . ?
N4 C32 C24 119.4(6) . . ?
N4 C32 C31 120.5(6) . . ?
C24 C32 C31 120.0(6) . . ?
C2 C3 C4 123.0(7) . . ?
N4 C33 C38 117.7(8) . . ?
N4 C33 C34 121.3(7) . . ?
C38 C33 C34 121.0(8) . . ?
C35 C36 C37 120.9(8) . . ?
N2 C21 C22 123.7(7) . . ?
F1 C20 F2 105.8(9) . . ?
F1 C20 F3 108.2(10) . . ?
F2 C20 F3 103.5(9) . . ?
F1 C20 C19 113.6(9) . . ?
F2 C20 C19 111.5(10) . . ?
F3 C20 C19 113.5(8) . . ?
O2 C2 C3 128.3(7) . . ?
O2 C2 C1 113.4(7) . . ?
C3 C2 C1 118.3(7) . . ?
C10 C5 C6 119.7(7) . . ?
C10 C5 C4 120.8(7) . . ?
C6 C5 C4 119.5(6) . . ?
C15 C11 C12 119.2(7) . . ?
C15 C11 C17 119.1(7) . . ?
C12 C11 C17 121.6(8) . . ?
O3 C19 C18 127.5(7) . . ?
O3 C19 C20 113.8(7) . . ?
C18 C19 C20 118.6(8) . . ?
C23 C22 C21 119.2(7) . . ?
C29 C28 C27 120.0(7) . . ?
C36 C35 C34 119.1(9) . . ?
C37 C38 C33 117.3(9) . . ?
C16 C14 C13 120.4(11) . . ?
N3 C34 C35 118.4(8) . . ?
N3 C34 C33 122.1(7) . . ?
C35 C34 C33 119.5(7) . . ?
C16 C15 C11 121.0(8) . . ?
C38 C37 C36 122.2(8) . . ?
C19 C18 C17 123.1(7) . . ?
F5 C1 F4 110.7(10) . . ?
F5 C1 F6 102.7(10) . . ?
F4 C1 F6 104.9(9) . . ?
F5 C1 C2 111.8(9) . . ?
F4 C1 C2 110.4(10) . . ?
F6 C1 C2 115.9(8) . . ?
C14 C16 C15 121.1(10) . . ?
C22 C23 C24 118.6(7) . . ?
C7 C6 C5 122.6(8) . . ?
C8 C9 C10 121.9(9) . . ?
C11 C12 C13 117.9(9) . . ?
C14 C13 C12 120.2(10) . . ?
C5 C10 C9 116.8(8) . . ?
C7 C8 C9 118.5(9) . . ?
C28 C29 C30 117.3(7) . . ?
C6 C7 C8 120.4(10) . . ?
C39 O5 Er1 131.1(4) . . ?
C41 O6 Er1 136.0(4) . . ?
O6 C41 C40 123.4(6) . . ?
O6 C41 C43 116.4(6) . . ?
C40 C41 C43 120.2(7) . . ?
O5 C39 C40 129.0(7) . . ?
O5 C39 C42 110.3(7) . . ?
C40 C39 C42 120.7(7) . . ?
C39 C40 C41 121.9(7) . . ?
C43 C45 C48 119.2(9) . . ?
C45 C43 C44 120.3(8) . . ?
C45 C43 C41 120.4(8) . . ?
C44 C43 C41 119.3(7) . . ?
F8 C42 F9 109.2(9) . . ?
F8 C42 F7 105.3(8) . . ?
F9 C42 F7 103.0(7) . . ?
F8 C42 C39 114.7(7) . . ?
F9 C42 C39 112.4(7) . . ?
F7 C42 C39 111.3(7) . . ?
C46 C44 C43 120.4(9) . . ?
C47 C46 C44 120.1(10) . . ?
C46 C47 C48 119.9(11) . . ?
C47 C48 C45 120.1(11) . . ?

