# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_xh-14b
_database_code_depnum_ccdc_archive 'CCDC 976994'
_audit_update_record             
;
2014-04-21 deposited with the CCDC.
2015-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C40 H34 Eu2 O18), 2(C1.50 H3.50 N0.50 O0.50)'
_chemical_formula_sum            'C83 H75 Eu4 N O37'
_chemical_formula_weight         2286.28

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P4(2)/n  '
_symmetry_space_group_name_Hall  '-P 4bc'

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

_cell_length_a                   21.2904(4)
_cell_length_b                   21.2904(4)
_cell_length_c                   19.3576(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8774.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9416
_cell_measurement_theta_min      1.25
_cell_measurement_theta_max      26.55

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4512
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.6532
_exptl_absorpt_correction_T_max  0.7216
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61675
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7705
_reflns_number_gt                5959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0366P)²+9.1199P] 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_number_reflns         7705
_refine_ls_number_parameters     661
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0723
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.061
_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
Eu1 Eu 0.822296(11) 1.693776(11) -0.321143(12) 0.01979(8) Uani 1 1 d . . .
Eu2 Eu 0.935429(11) 1.569410(11) -0.431130(12) 0.02100(8) Uani 1 1 d . . .
O1 O 0.89258(17) 1.75112(16) -0.39179(19) 0.0360(9) Uani 1 1 d . . .
O1W O 1.04728(19) 1.59243(19) -0.4291(3) 0.0516(11) Uani 1 1 d D . .
H1WA H 1.065(3) 1.5722(16) -0.461(2) 0.077 Uiso 1 1 d D . .
H1WB H 1.067(2) 1.6267(16) -0.422(3) 0.077 Uiso 1 1 d D . .
O2 O 0.95195(19) 1.68047(17) -0.4437(2) 0.0449(10) Uani 1 1 d . . .
O2W O 0.79660(17) 1.58565(16) -0.2943(2) 0.0412(10) Uani 1 1 d . . .
H2WA H 0.7669 1.5848 -0.2650 0.062 Uiso 1 1 d R . .
H2WB H 0.7852 1.5669 -0.3310 0.062 Uiso 1 1 d R . .
O3 O 1.17719(16) 2.08382(16) -0.74495(19) 0.0361(9) Uani 1 1 d . . .
O4 O 1.10084(17) 2.06478(16) -0.81689(18) 0.0351(9) Uani 1 1 d . . .
O5 O 1.1098(2) 1.9567(2) -0.53008(19) 0.0525(12) Uani 1 1 d . . .
O6 O 1.0589(2) 1.79397(18) -0.6402(2) 0.0565(13) Uani 1 1 d . . .
O7 O 0.76105(19) 1.6824(2) -0.4225(2) 0.0539(12) Uani 1 1 d . . .
O8 O 0.83657(16) 1.61631(17) -0.43952(18) 0.0352(9) Uani 1 1 d . . .
O9 O 0.5786(2) 1.5547(2) -0.95204(19) 0.0493(11) Uani 1 1 d . . .
O10 O 0.51946(18) 1.4887(2) -0.8945(2) 0.0472(11) Uani 1 1 d . . .
O11 O 0.6179(4) 1.4834(4) -0.6574(4) 0.060(3) Uani 0.592(7) 1 d P A 1
C31 C 0.5723(8) 1.4396(7) -0.6539(7) 0.100(6) Uani 0.592(7) 1 d PU A 1
H31A H 0.5329 1.4580 -0.6668 0.150 Uiso 0.592(7) 1 calc PR A 1
H31B H 0.5696 1.4237 -0.6076 0.150 Uiso 0.592(7) 1 calc PR A 1
H31C H 0.5820 1.4057 -0.6849 0.150 Uiso 0.592(7) 1 calc PR A 1
O11A O 0.7127(5) 1.6542(5) -0.7680(5) 0.052(3) Uani 0.408(7) 1 d P A 2
C31A C 0.7221(8) 1.6935(8) -0.8263(9) 0.063(5) Uani 0.408(7) 1 d P A 2
H31D H 0.7411 1.6697 -0.8628 0.094 Uiso 0.408(7) 1 calc PR A 2
H31E H 0.7492 1.7277 -0.8139 0.094 Uiso 0.408(7) 1 calc PR A 2
H31F H 0.6824 1.7098 -0.8416 0.094 Uiso 0.408(7) 1 calc PR A 2
O12 O 0.7665(2) 1.5083(2) -0.6670(2) 0.0576(13) Uani 1 1 d . . .
O13 O 0.88006(18) 1.47664(17) -0.4787(2) 0.0386(9) Uani 1 1 d . . .
O14 O 0.85565(18) 1.49712(17) -0.3704(2) 0.0428(10) Uani 1 1 d . . .
O16 O 0.79774(14) 1.70650(14) -0.20063(16) 0.0219(7) Uani 1 1 d . . .
H16 H 0.8231 1.6860 -0.1753 0.033 Uiso 1 1 d R . .
C1 C 0.9324(2) 1.7349(2) -0.4365(3) 0.0302(12) Uani 1 1 d . . .
C2 C 0.9601(2) 1.7844(2) -0.4839(3) 0.0261(11) Uani 1 1 d . . .
C3 C 0.9530(3) 1.8480(2) -0.4710(3) 0.0364(13) Uani 1 1 d . . .
H3A H 0.9293 1.8616 -0.4334 0.044 Uiso 1 1 calc R . .
C4 C 0.9816(3) 1.8915(2) -0.5145(3) 0.0384(14) Uani 1 1 d . . .
H4A H 0.9772 1.9341 -0.5048 0.046 Uiso 1 1 calc R . .
C5 C 1.0163(2) 1.8737(2) -0.5715(3) 0.0306(12) Uani 1 1 d . . .
C6 C 1.0230(3) 1.8094(2) -0.5846(3) 0.0343(13) Uani 1 1 d . . .
C7 C 0.9952(3) 1.7656(2) -0.5409(3) 0.0345(13) Uani 1 1 d . . .
H7A H 1.0001 1.7230 -0.5500 0.041 Uiso 1 1 calc R . .
C8 C 1.0462(2) 1.9205(2) -0.6199(3) 0.0314(12) Uani 1 1 d . . .
C9 C 1.0285(3) 1.9226(3) -0.6888(3) 0.0378(14) Uani 1 1 d . . .
H9A H 0.9982 1.8946 -0.7047 0.045 Uiso 1 1 calc R . .
C10 C 1.0547(2) 1.9652(3) -0.7346(3) 0.0365(14) Uani 1 1 d . . .
H10A H 1.0414 1.9663 -0.7803 0.044 Uiso 1 1 calc R . .
C11 C 1.1008(2) 2.0063(2) -0.7121(3) 0.0273(11) Uani 1 1 d . . .
C12 C 1.1203(2) 2.0040(2) -0.6429(3) 0.0309(12) Uani 1 1 d . . .
H12A H 1.1516 2.0309 -0.6274 0.037 Uiso 1 1 calc R . .
C13 C 1.0930(3) 1.9615(2) -0.5976(3) 0.0318(12) Uani 1 1 d . . .
C14 C 1.1283(2) 2.0536(2) -0.7607(2) 0.0243(11) Uani 1 1 d . . .
C15 C 1.0605(4) 1.7325(3) -0.6633(4) 0.081(3) Uani 1 1 d . . .
H15A H 1.0876 1.7296 -0.7028 0.122 Uiso 1 1 calc R . .
H15B H 1.0189 1.7194 -0.6760 0.122 Uiso 1 1 calc R . .
H15C H 1.0761 1.7058 -0.6272 0.122 Uiso 1 1 calc R . .
C16 C 1.1636(3) 1.9900(3) -0.5075(3) 0.063(2) Uani 1 1 d . . .
H16A H 1.1702 1.9822 -0.4592 0.094 Uiso 1 1 calc R . .
H16B H 1.1573 2.0341 -0.5148 0.094 Uiso 1 1 calc R . .
H16C H 1.1996 1.9762 -0.5331 0.094 Uiso 1 1 calc R . .
C17 C 0.7862(2) 1.6417(2) -0.4588(3) 0.0278(12) Uani 1 1 d . . .
C18 C 0.7562(2) 1.6228(3) -0.5255(2) 0.0302(12) Uani 1 1 d . . .
C19 C 0.7020(3) 1.6552(3) -0.5464(3) 0.0419(15) Uani 1 1 d . . .
H19A H 0.6865 1.6883 -0.5202 0.050 Uiso 1 1 calc R . .
C20 C 0.6721(3) 1.6369(3) -0.6066(3) 0.0443(15) Uani 1 1 d . . .
H20A H 0.6361 1.6580 -0.6206 0.053 Uiso 1 1 calc R . .
C21 C 0.6944(3) 1.5887(3) -0.6460(3) 0.0371(14) Uani 1 1 d . . .
C22 C 0.7484(3) 1.5569(3) -0.6251(3) 0.0369(13) Uani 1 1 d . . .
C23 C 0.7792(2) 1.5739(3) -0.5646(3) 0.0342(13) Uani 1 1 d . . .
H23A H 0.8150 1.5524 -0.5506 0.041 Uiso 1 1 calc R . .
C24 C 0.6624(3) 1.5710(3) -0.7124(3) 0.0366(13) Uani 1 1 d . A .
C25 C 0.6703(3) 1.6074(3) -0.7706(3) 0.0449(16) Uani 1 1 d . . .
C26 C 0.6390(3) 1.5924(3) -0.8316(3) 0.0394(14) Uani 1 1 d . A .
H26A H 0.6449 1.6168 -0.8709 0.047 Uiso 1 1 calc R . .
C27 C 0.5992(2) 1.5412(2) -0.8336(2) 0.0265(11) Uani 1 1 d . . .
C28 C 0.5917(2) 1.5033(3) -0.7759(3) 0.0349(13) Uani 1 1 d . A .
H28A H 0.5656 1.4683 -0.7778 0.042 Uiso 1 1 calc R . .
C29 C 0.6231(3) 1.5182(3) -0.7158(3) 0.0365(13) Uani 1 1 d . . .
C30 C 0.5632(2) 1.5272(2) -0.8985(3) 0.0269(11) Uani 1 1 d . A .
C32 C 0.8205(3) 1.4740(3) -0.6489(4) 0.071(2) Uani 1 1 d . . .
H32A H 0.8276 1.4416 -0.6824 0.106 Uiso 1 1 calc R . .
H32B H 0.8147 1.4554 -0.6042 0.106 Uiso 1 1 calc R . .
H32C H 0.8561 1.5017 -0.6477 0.106 Uiso 1 1 calc R . .
C33 C 0.8536(3) 1.4620(3) -0.4222(3) 0.0407(14) Uani 1 1 d . B .
C34 C 0.8215(3) 1.3988(3) -0.4170(4) 0.0543(18) Uani 1 1 d . . .
C35A C 0.8430(11) 1.3481(9) -0.4588(11) 0.067(6) Uani 0.50 1 d P B 1
H35A H 0.8729 1.3560 -0.4928 0.080 Uiso 0.50 1 calc PR B 1
C36A C 0.8210(10) 1.2881(10) -0.4504(12) 0.089(7) Uani 0.50 1 d PU B 1
H36A H 0.8376 1.2561 -0.4775 0.107 Uiso 0.50 1 calc PR B 1
C37A C 0.7770(9) 1.2745(9) -0.4051(13) 0.057(5) Uani 0.50 1 d P . 1
O15A O 0.7263(6) 1.3097(7) -0.2911(6) 0.072(3) Uani 0.50 1 d PU B 1
C40A C 0.6773(11) 1.3547(12) -0.2836(13) 0.105(5) Uani 0.50 1 d PU B 1
H40A H 0.6844 1.3791 -0.2427 0.157 Uiso 0.50 1 calc PR B 1
H40B H 0.6377 1.3333 -0.2799 0.157 Uiso 0.50 1 calc PR B 1
H40C H 0.6767 1.3818 -0.3232 0.157 Uiso 0.50 1 calc PR B 1
C35B C 0.8141(11) 1.3657(10) -0.4762(12) 0.066(7) Uani 0.50 1 d P B 2
H35B H 0.8264 1.3813 -0.5190 0.079 Uiso 0.50 1 calc PR B 2
C36B C 0.7864(10) 1.3060(8) -0.4682(9) 0.078(6) Uani 0.50 1 d P B 2
H36B H 0.7896 1.2766 -0.5036 0.093 Uiso 0.50 1 calc PR B 2
C37B C 0.7530(9) 1.2897(10) -0.4054(13) 0.053(6) Uani 0.50 1 d PU . 2
O15B O 0.7108(6) 1.3058(6) -0.3219(6) 0.072(3) Uani 0.50 1 d PU B 2
C40B C 0.6963(12) 1.3516(12) -0.2580(12) 0.105(5) Uani 0.50 1 d PU B 2
H40D H 0.7328 1.3544 -0.2291 0.158 Uiso 0.50 1 calc PR B 2
H40E H 0.6618 1.3352 -0.2318 0.158 Uiso 0.50 1 calc PR B 2
H40F H 0.6857 1.3926 -0.2750 0.158 Uiso 0.50 1 calc PR B 2
C38 C 0.7570(3) 1.3247(4) -0.3576(4) 0.063(2) Uani 1 1 d . . .
C39 C 0.7852(3) 1.3830(3) -0.3614(4) 0.0571(18) Uani 1 1 d . B .
H39A H 0.7795 1.4118 -0.3258 0.069 Uiso 1 1 calc R . .
O17 O 0.8970(5) 1.2934(5) -0.6061(5) 0.072(3) Uani 0.50 1 d PD . .
N1 N 0.9232(8) 1.1945(7) -0.6427(9) 0.115(6) Uani 0.50 1 d PD . .
C41 C 0.9315(8) 1.2596(7) -0.6352(9) 0.094(6) Uani 0.50 1 d PDU . .
H41A H 0.9672 1.2773 -0.6549 0.113 Uiso 0.50 1 calc PR . .
C42 C 0.8684(12) 1.1734(13) -0.6102(16) 0.229(15) Uani 0.50 1 d PDU . .
H42A H 0.8492 1.2076 -0.5857 0.344 Uiso 0.50 1 calc PR . .
H42B H 0.8787 1.1405 -0.5782 0.344 Uiso 0.50 1 calc PR . .
H42C H 0.8397 1.1576 -0.6442 0.344 Uiso 0.50 1 calc PR . .
C43 C 0.9631(12) 1.1659(9) -0.6861(13) 0.195(13) Uani 0.50 1 d PDU . .
H43A H 0.9928 1.1960 -0.7035 0.292 Uiso 0.50 1 calc PR . .
H43B H 0.9401 1.1480 -0.7239 0.292 Uiso 0.50 1 calc PR . .
H43C H 0.9851 1.1332 -0.6619 0.292 Uiso 0.50 1 calc PR . .


_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
Eu1 O16 2.335(3) 8_865 ?
Eu1 O1 2.366(3) . ?
Eu1 O7 2.368(4) . ?
Eu1 O16 2.406(3) . ?
Eu1 O2W 2.423(3) . ?
Eu1 O16 2.508(3) 7_485 ?
Eu1 O3 2.509(3) 3_855 ?
Eu1 O8 2.840(3) . ?
Eu1 C17 2.986(5) . ?
Eu1 O4 3.115(4) 3_855 ?
Eu1 C14 3.208(5) 3_855 ?
Eu1 Eu1 3.8975(4) 8_865 ?
Eu2 O9 2.280(4) 8_864 ?
Eu2 O4 2.310(3) 3_855 ?
Eu2 O10 2.317(4) 4_475 ?
Eu2 O8 2.335(3) . ?
Eu2 O2 2.403(4) . ?
Eu2 O1W 2.432(4) . ?
Eu2 O13 2.477(3) . ?
Eu2 O14 2.576(4) . ?
Eu2 C33 2.880(6) . ?
O1 C1 1.261(6) . ?
O1W H1WA 0.8500(11) . ?
O1W H1WB 0.8500(11) . ?
O2 C1 1.239(6) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8502 . ?
O3 C14 1.261(6) . ?
O3 Eu1 2.509(3) 4_484 ?
O4 C14 1.257(6) . ?
O4 Eu2 2.310(3) 4_484 ?
O4 Eu1 3.115(4) 4_484 ?
O5 C13 1.360(6) . ?
O5 C16 1.417(7) . ?
O6 C6 1.362(6) . ?
O6 C15 1.384(7) . ?
O7 C17 1.238(6) . ?
O8 C17 1.257(6) . ?
O9 C30 1.233(6) . ?
O9 Eu2 2.280(4) 7_484 ?
O10 C30 1.243(6) . ?
O10 Eu2 2.317(3) 3_754 ?
O11 C31 1.348(16) . ?
O11 C29 1.356(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O11A C25 1.345(10) . ?
O11A C31A 1.418(17) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
O12 C22 1.369(7) . ?
O12 C32 1.407(8) . ?
O13 C33 1.269(7) . ?
O14 C33 1.252(7) . ?
O16 Eu1 2.335(3) 7_485 ?
O16 Eu1 2.508(3) 8_865 ?
O16 H16 0.8499 . ?
C1 C2 1.515(7) . ?
C2 C3 1.386(7) . ?
C2 C7 1.393(7) . ?
C3 C4 1.393(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(7) . ?
C5 C8 1.509(7) . ?
C6 C7 1.390(7) . ?
C7 H7A 0.9300 . ?
C8 C9 1.387(7) . ?
C8 C13 1.392(7) . ?
C9 C10 1.387(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.384(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.403(7) . ?
C11 C14 1.498(7) . ?
C12 C13 1.387(7) . ?
C12 H12A 0.9300 . ?
C14 Eu1 3.208(5) 4_484 ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.497(7) . ?
C18 C23 1.376(7) . ?
C18 C19 1.403(7) . ?
C19 C20 1.385(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.364(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.394(8) . ?
C21 C24 1.504(7) . ?
C22 C23 1.390(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.378(8) . ?
C24 C29 1.402(8) . ?
C25 C26 1.393(7) . ?
C26 C27 1.380(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.387(7) . ?
C27 C30 1.502(7) . ?
C28 C29 1.380(7) . ?
C28 H28A 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.514(8) . ?
C34 C35B 1.35(2) . ?
C34 C39 1.366(9) . ?
C34 C35A 1.42(2) . ?
C35A C36A 1.37(3) . ?
C35A H35A 0.9300 . ?
C36A C37A 1.32(3) . ?
C36A H36A 0.9300 . ?
C37A C38 1.47(2) . ?
C37A C37A 1.55(4) 2_675 ?
O15A C40A 1.42(3) . ?
O15A C38 1.478(14) . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C35B C36B 1.41(3) . ?
C35B H35B 0.9300 . ?
C36B C37B 1.45(3) . ?
C36B H36B 0.9300 . ?
C37B C38 1.19(2) . ?
C37B C37B 1.70(4) 2_675 ?
C37B O15B 1.88(3) . ?
O15B C38 1.267(14) . ?
O15B C40B 1.60(3) . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C38 C39 1.382(9) . ?
C39 H39A 0.9300 . ?
O17 C41 1.173(14) . ?
N1 C43 1.341(15) . ?
N1 C42 1.400(15) . ?
N1 C41 1.405(15) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

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
O16 Eu1 O1 77.37(12) 8_865 . ?
O16 Eu1 O7 95.83(13) 8_865 . ?
O1 Eu1 O7 85.53(15) . . ?
O16 Eu1 O16 70.20(13) 8_865 . ?
O1 Eu1 O16 129.77(11) . . ?
O7 Eu1 O16 134.03(12) . . ?
O16 Eu1 O2W 143.39(12) 8_865 . ?
O1 Eu1 O2W 139.21(12) . . ?
O7 Eu1 O2W 87.51(15) . . ?
O16 Eu1 O2W 81.36(11) . . ?
O16 Eu1 O16 69.10(12) 8_865 7_485 ?
O1 Eu1 O16 132.97(11) . 7_485 ?
O7 Eu1 O16 66.75(12) . 7_485 ?
O16 Eu1 O16 67.37(12) . 7_485 ?
O2W Eu1 O16 79.07(11) . 7_485 ?
O16 Eu1 O3 103.68(11) 8_865 3_855 ?
O1 Eu1 O3 84.75(13) . 3_855 ?
O7 Eu1 O3 155.69(12) . 3_855 ?
O16 Eu1 O3 67.61(11) . 3_855 ?
O2W Eu1 O3 85.41(12) . 3_855 ?
O16 Eu1 O3 133.99(11) 7_485 3_855 ?
O16 Eu1 O8 136.41(11) 8_865 . ?
O1 Eu1 O8 76.44(12) . . ?
O7 Eu1 O8 48.02(11) . . ?
O16 Eu1 O8 150.59(10) . . ?
O2W Eu1 O8 69.24(12) . . ?
O16 Eu1 O8 106.42(10) 7_485 . ?
O3 Eu1 O8 107.90(10) 3_855 . ?
O16 Eu1 C17 116.45(12) 8_865 . ?
O1 Eu1 C17 80.70(13) . . ?
O7 Eu1 C17 23.27(13) . . ?
O16 Eu1 C17 148.33(12) . . ?
O2W Eu1 C17 77.34(13) . . ?
O16 Eu1 C17 85.64(12) 7_485 . ?
O3 Eu1 C17 132.62(13) 3_855 . ?
O8 Eu1 C17 24.75(12) . . ?
O16 Eu1 O4 143.13(10) 8_865 3_855 ?
O1 Eu1 O4 81.66(11) . 3_855 ?
O7 Eu1 O4 112.47(11) . 3_855 ?
O16 Eu1 O4 102.34(10) . 3_855 ?
O2W Eu1 O4 64.21(11) . 3_855 ?
O16 Eu1 O4 143.15(10) 7_485 3_855 ?
O3 Eu1 O4 43.96(10) 3_855 3_855 ?
O8 Eu1 O4 64.52(9) . 3_855 ?
C17 Eu1 O4 89.21(12) . 3_855 ?
O16 Eu1 C14 124.22(11) 8_865 3_855 ?
O1 Eu1 C14 85.07(12) . 3_855 ?
O7 Eu1 C14 135.34(13) . 3_855 ?
O16 Eu1 C14 82.79(11) . 3_855 ?
O2W Eu1 C14 72.23(13) . 3_855 ?
O16 Eu1 C14 141.24(11) 7_485 3_855 ?
O3 Eu1 C14 21.32(11) 3_855 3_855 ?
O8 Eu1 C14 87.35(11) . 3_855 ?
C17 Eu1 C14 112.07(13) . 3_855 ?
O4 Eu1 C14 22.87(10) 3_855 3_855 ?
O16 Eu1 Eu1 35.31(7) 8_865 8_865 ?
O1 Eu1 Eu1 95.84(9) . 8_865 ?
O7 Eu1 Eu1 127.50(10) . 8_865 ?
O16 Eu1 Eu1 38.43(7) . 8_865 ?
O2W Eu1 Eu1 119.71(9) . 8_865 ?
O16 Eu1 Eu1 75.19(7) 7_485 8_865 ?
O3 Eu1 Eu1 75.72(8) 3_855 8_865 ?
O8 Eu1 Eu1 170.91(8) . 8_865 ?
C17 Eu1 Eu1 150.29(10) . 8_865 ?
O4 Eu1 Eu1 119.67(6) 3_855 8_865 ?
C14 Eu1 Eu1 96.88(9) 3_855 8_865 ?
O9 Eu2 O4 157.64(15) 8_864 3_855 ?
O9 Eu2 O10 109.17(14) 8_864 4_475 ?
O4 Eu2 O10 86.83(14) 3_855 4_475 ?
O9 Eu2 O8 88.71(14) 8_864 . ?
O4 Eu2 O8 86.62(12) 3_855 . ?
O10 Eu2 O8 144.27(14) 4_475 . ?
O9 Eu2 O2 78.56(15) 8_864 . ?
O4 Eu2 O2 79.17(13) 3_855 . ?
O10 Eu2 O2 139.71(15) 4_475 . ?
O8 Eu2 O2 72.79(13) . . ?
O9 Eu2 O1W 84.75(16) 8_864 . ?
O4 Eu2 O1W 85.87(14) 3_855 . ?
O10 Eu2 O1W 71.34(15) 4_475 . ?
O8 Eu2 O1W 142.91(14) . . ?
O2 Eu2 O1W 70.12(14) . . ?
O9 Eu2 O13 75.17(14) 8_864 . ?
O4 Eu2 O13 125.83(13) 3_855 . ?
O10 Eu2 O13 72.28(14) 4_475 . ?
O8 Eu2 O13 83.46(12) . . ?
O2 Eu2 O13 144.75(14) . . ?
O1W Eu2 O13 129.25(13) . . ?
O9 Eu2 O14 124.41(15) 8_864 . ?
O4 Eu2 O14 74.62(13) 3_855 . ?
O10 Eu2 O14 72.27(14) 4_475 . ?
O8 Eu2 O14 72.12(13) . . ?
O2 Eu2 O14 136.93(12) . . ?
O1W Eu2 O14 139.34(15) . . ?
O13 Eu2 O14 51.65(12) . . ?
O9 Eu2 C33 100.59(17) 8_864 . ?
O4 Eu2 C33 99.86(16) 3_855 . ?
O10 Eu2 C33 68.27(16) 4_475 . ?
O8 Eu2 C33 78.35(14) . . ?
O2 Eu2 C33 151.14(15) . . ?
O1W Eu2 C33 138.74(15) . . ?
O13 Eu2 C33 26.03(14) . . ?
O14 Eu2 C33 25.76(14) . . ?
O9 Eu2 Eu1 120.39(10) 8_864 . ?
O4 Eu2 Eu1 47.58(9) 3_855 . ?
O10 Eu2 Eu1 130.24(10) 4_475 . ?
O8 Eu2 Eu1 40.75(8) . . ?
O2 Eu2 Eu1 60.71(9) . . ?
O1W Eu2 Eu1 115.46(10) . . ?
O13 Eu2 Eu1 114.93(9) . . ?
O14 Eu2 Eu1 76.41(8) . . ?
C33 Eu2 Eu1 97.12(12) . . ?
C1 O1 Eu1 132.9(3) . . ?
Eu2 O1W H1WA 109(4) . . ?
Eu2 O1W H1WB 131(4) . . ?
H1WA O1W H1WB 109.46(19) . . ?
C1 O2 Eu2 149.3(3) . . ?
Eu1 O2W H2WA 109.4 . . ?
Eu1 O2W H2WB 109.3 . . ?
H2WA O2W H2WB 109.5 . . ?
C14 O3 Eu1 112.4(3) . 4_484 ?
C14 O4 Eu2 164.2(3) . 4_484 ?
C14 O4 Eu1 82.7(3) . 4_484 ?
Eu2 O4 Eu1 99.21(11) 4_484 4_484 ?
C13 O5 C16 118.2(4) . . ?
C6 O6 C15 119.9(4) . . ?
C17 O7 Eu1 107.6(3) . . ?
C17 O8 Eu2 166.7(3) . . ?
C17 O8 Eu1 84.1(3) . . ?
Eu2 O8 Eu1 106.78(12) . . ?
C30 O9 Eu2 148.6(4) . 7_484 ?
C30 O10 Eu2 156.3(4) . 3_754 ?
C31 O11 C29 118.6(8) . . ?
C25 O11A C31A 120.2(9) . . ?
O11A C31A H31D 109.5 . . ?
O11A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
O11A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C22 O12 C32 118.3(4) . . ?
C33 O13 Eu2 95.0(3) . . ?
C33 O14 Eu2 90.8(3) . . ?
Eu1 O16 Eu1 110.57(12) 7_485 . ?
Eu1 O16 Eu1 107.23(12) 7_485 8_865 ?
Eu1 O16 Eu1 104.95(12) . 8_865 ?
Eu1 O16 H16 111.3 7_485 . ?
Eu1 O16 H16 111.3 . . ?
Eu1 O16 H16 111.3 8_865 . ?
O2 C1 O1 124.0(5) . . ?
O2 C1 C2 116.9(5) . . ?
O1 C1 C2 119.1(4) . . ?
C3 C2 C7 118.8(5) . . ?
C3 C2 C1 121.9(5) . . ?
C7 C2 C1 119.3(4) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4A 118.8 . . ?
C3 C4 H4A 118.8 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C8 122.7(5) . . ?
C6 C5 C8 119.4(5) . . ?
O6 C6 C7 123.9(5) . . ?
O6 C6 C5 115.9(5) . . ?
C7 C6 C5 120.2(5) . . ?
C6 C7 C2 121.2(5) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
C9 C8 C13 118.2(5) . . ?
C9 C8 C5 120.2(5) . . ?
C13 C8 C5 121.6(5) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 C14 120.2(5) . . ?
C12 C11 C14 120.5(4) . . ?
C13 C12 C11 120.1(5) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
O5 C13 C12 123.1(5) . . ?
O5 C13 C8 116.0(4) . . ?
C12 C13 C8 120.9(5) . . ?
O4 C14 O3 119.8(4) . . ?
O4 C14 C11 119.3(4) . . ?
O3 C14 C11 120.9(4) . . ?
O4 C14 Eu1 74.4(3) . 4_484 ?
O3 C14 Eu1 46.3(2) . 4_484 ?
C11 C14 Eu1 162.3(3) . 4_484 ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 120.2(5) . . ?
O7 C17 C18 119.6(5) . . ?
O8 C17 C18 120.3(5) . . ?
O7 C17 Eu1 49.1(3) . . ?
O8 C17 Eu1 71.1(3) . . ?
C18 C17 Eu1 168.5(4) . . ?
C23 C18 C19 120.4(5) . . ?
C23 C18 C17 121.7(5) . . ?
C19 C18 C17 117.8(5) . . ?
C20 C19 C18 118.8(5) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 C24 120.5(5) . . ?
C22 C21 C24 120.0(5) . . ?
O12 C22 C23 124.3(5) . . ?
O12 C22 C21 115.2(5) . . ?
C23 C22 C21 120.4(5) . . ?
C18 C23 C22 119.5(5) . . ?
C18 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C25 C24 C29 119.1(5) . . ?
C25 C24 C21 120.1(5) . . ?
C29 C24 C21 120.8(5) . . ?
O11A C25 C24 118.0(6) . . ?
O11A C25 C26 121.5(6) . . ?
C24 C25 C26 120.3(5) . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 C30 119.6(5) . . ?
C28 C27 C30 119.9(5) . . ?
C29 C28 C27 119.3(5) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
O11 C29 C28 122.6(6) . . ?
O11 C29 C24 116.6(5) . . ?
C28 C29 C24 120.8(5) . . ?
O9 C30 O10 124.4(5) . . ?
O9 C30 C27 118.2(5) . . ?
O10 C30 C27 117.4(5) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C33 O13 121.9(5) . . ?
O14 C33 C34 119.6(6) . . ?
O13 C33 C34 118.4(5) . . ?
O14 C33 Eu2 63.4(3) . . ?
O13 C33 Eu2 59.0(3) . . ?
C34 C33 Eu2 169.6(4) . . ?
C35B C34 C39 118.3(11) . . ?
C35B C34 C35A 33.1(9) . . ?
C39 C34 C35A 116.4(10) . . ?
C35B C34 C33 117.3(11) . . ?
C39 C34 C33 121.7(6) . . ?
C35A C34 C33 119.4(10) . . ?
C36A C35A C34 121.9(19) . . ?
C36A C35A H35A 119.1 . . ?
C34 C35A H35A 119.1 . . ?
C35A C36A C37A 122(2) . . ?
C35A C36A H36A 119.1 . . ?
C37A C36A H36A 119.1 . . ?
C36A C37A C38 117.6(17) . . ?
C36A C37A C37A 132.5(15) . 2_675 ?
C38 C37A C37A 105.9(15) . 2_675 ?
C40A O15A C38 105.5(14) . . ?
C34 C35B C36B 115.0(18) . . ?
C34 C35B H35B 122.5 . . ?
C36B C35B H35B 122.5 . . ?
C37B C36B C35B 120.8(19) . . ?
C37B C36B H36B 119.6 . . ?
C35B C36B H36B 119.6 . . ?
C38 C37B C36B 117.9(17) . . ?
C38 C37B C37B 128.9(11) . 2_675 ?
C36B C37B C37B 105.9(14) . 2_675 ?
C38 C37B O15B 41.6(9) . . ?
C36B C37B O15B 155.7(18) . . ?
C37B C37B O15B 98.4(10) 2_675 . ?
C38 O15B C40B 112.1(13) . . ?
C38 O15B C37B 38.6(8) . . ?
C40B O15B C37B 149.8(14) . . ?
O15B C40B H40D 109.5 . . ?
O15B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
O15B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C37B C38 O15B 99.8(13) . . ?
C37B C38 C39 123.5(13) . . ?
O15B C38 C39 130.7(10) . . ?
C37B C38 C37A 23.3(12) . . ?
O15B C38 C37A 109.6(11) . . ?
C39 C38 C37A 119.5(9) . . ?
C37B C38 O15A 120.7(13) . . ?
O15B C38 O15A 27.6(7) . . ?
C39 C38 O15A 115.6(8) . . ?
C37A C38 O15A 121.1(11) . . ?
C34 C39 C38 120.5(7) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C43 N1 C42 131.7(16) . . ?
C43 N1 C41 115.7(13) . . ?
C42 N1 C41 112.0(13) . . ?
O17 C41 N1 125.2(15) . . ?
O17 C41 H41A 117.4 . . ?
N1 C41 H41A 117.4 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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_L1-Gd
_database_code_depnum_ccdc_archive 'CCDC 998558'
_audit_update_record             
;
2014-04-21 deposited with the CCDC.
2015-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C40 H34 Gd2 O18), 2(C1.50 H3.50 N0.50 O0.50)'
_chemical_formula_sum            'C83 H75 Gd4 N O37'
_chemical_formula_weight         2307.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc   '

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

_cell_length_a                   21.2232(6)
_cell_length_b                   21.2232(6)
_cell_length_c                   19.3460(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8713.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.314
_cell_measurement_theta_max      26.597

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4528
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_T_max  0.6891
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            61506
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.42
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7699
_reflns_number_gt                6368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0421P)²+19.3444P] 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_number_reflns         7699
_refine_ls_number_parameters     595
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 1.193696(10) 0.178382(10) 0.179101(12) 0.01470(8) Uani 1 1 d . . .
Gd2 Gd 1.069406(10) 0.064450(11) 0.069368(12) 0.01588(8) Uani 1 1 d . . .
O1 O 1.25005(16) 0.10795(16) 0.10809(18) 0.0254(8) Uani 1 1 d . . .
O1W O 1.08619(16) 0.20396(16) 0.20519(19) 0.0279(8) Uani 1 1 d . . .
H1WB H 1.0576 0.1862 0.1832 0.042 Uiso 1 1 d R . .
H1WA H 1.0828 0.2425 0.1989 0.042 Uiso 1 1 d R . .
O2 O 1.17965(17) 0.04476(18) 0.0586(2) 0.0319(9) Uani 1 1 d . . .
O2W O 1.09025(18) -0.04779(17) 0.0720(2) 0.0361(10) Uani 1 1 d . . .
H2WB H 1.0728 -0.0662 0.0393 0.054 Uiso 1 1 d R . .
H2WA H 1.1291 -0.0508 0.0680 0.054 Uiso 1 1 d R . .
O3 O 1.56523(16) -0.09953(17) -0.31660(17) 0.0243(8) Uani 1 1 d . . .
O4 O 1.58425(16) -0.17727(16) -0.24619(19) 0.0262(8) Uani 1 1 d . . .
O5 O 1.45610(18) -0.11083(19) -0.02949(18) 0.0340(9) Uani 1 1 d . . .
O6 O 1.29424(17) -0.06079(19) -0.1391(2) 0.0361(10) Uani 1 1 d . . .
O7 O 1.1823(2) 0.24007(18) 0.07832(19) 0.0363(10) Uani 1 1 d . . .
O8 O 1.11765(16) 0.16190(16) 0.06045(17) 0.0238(8) Uani 1 1 d . . .
O9 O 1.0534(2) 0.41973(19) -0.4532(2) 0.0369(10) Uani 1 1 d . . .
O10 O 0.98791(18) 0.47945(17) -0.3948(2) 0.0339(9) Uani 1 1 d . . .
O11 O 0.9859(3) 0.3834(3) -0.1559(3) 0.0382(14) Uani 0.641(6) 1 d P A 1
C31 C 0.9350(5) 0.4267(6) -0.1542(6) 0.057(3) Uani 0.641(6) 1 d P A 1
H31A H 0.9493 0.4679 -0.1708 0.085 Uiso 0.641(6) 1 calc PR A 1
H31B H 0.9196 0.4308 -0.1067 0.085 Uiso 0.641(6) 1 calc PR A 1
H31C H 0.9009 0.4114 -0.1840 0.085 Uiso 0.641(6) 1 calc PR A 1
O11A O 1.1549(6) 0.2866(5) -0.2684(5) 0.0382(14) Uani 0.359(6) 1 d P A 2
C31A C 1.1939(8) 0.2784(9) -0.3267(10) 0.045(5) Uani 0.359(6) 1 d P A 2
H31D H 1.2261 0.2465 -0.3165 0.067 Uiso 0.359(6) 1 calc PR A 2
H31E H 1.2145 0.3184 -0.3380 0.067 Uiso 0.359(6) 1 calc PR A 2
H31F H 1.1684 0.2645 -0.3660 0.067 Uiso 0.359(6) 1 calc PR A 2
O12 O 1.01024(19) 0.2323(2) -0.1680(2) 0.0392(10) Uani 1 1 d . . .
O13 O 0.97798(16) 0.12013(17) 0.01991(19) 0.0274(8) Uani 1 1 d . . .
O14 O 0.99840(16) 0.14492(17) 0.1280(2) 0.0301(9) Uani 1 1 d . . .
O15 O 0.8069(3) 0.2838(3) 0.1909(4) 0.092(2) Uani 1 1 d . . .
O16 O 1.29761(14) 0.20632(14) 0.20106(17) 0.0168(7) Uani 1 1 d . . .
H16D H 1.3081 0.1766 0.1701 0.025 Uiso 1 1 d R . .
C1 C 1.2346(2) 0.0662(2) 0.0644(3) 0.0216(11) Uani 1 1 d . . .
C2 C 1.2840(2) 0.0392(2) 0.0169(3) 0.0217(11) Uani 1 1 d . . .
C3 C 1.3484(2) 0.0466(3) 0.0298(3) 0.0275(12) Uani 1 1 d . . .
H3A H 1.3624 0.0711 0.0680 0.033 Uiso 1 1 calc R . .
C4 C 1.3918(2) 0.0180(3) -0.0138(3) 0.0270(12) Uani 1 1 d . . .
H4A H 1.4354 0.0225 -0.0042 0.032 Uiso 1 1 calc R . .
C5 C 1.3735(2) -0.0169(2) -0.0706(3) 0.0220(11) Uani 1 1 d . . .
C6 C 1.3088(2) -0.0242(2) -0.0836(3) 0.0244(12) Uani 1 1 d . . .
C7 C 1.2647(2) 0.0039(2) -0.0403(3) 0.0251(12) Uani 1 1 d . . .
H7A H 1.2211 -0.0010 -0.0496 0.030 Uiso 1 1 calc R . .
C8 C 1.4205(2) -0.0466(2) -0.1193(3) 0.0218(11) Uani 1 1 d . . .
C9 C 1.4227(2) -0.0284(2) -0.1886(3) 0.0252(12) Uani 1 1 d . . .
H9A H 1.3946 0.0033 -0.2044 0.030 Uiso 1 1 calc R . .
C10 C 1.4644(2) -0.0551(2) -0.2351(3) 0.0242(11) Uani 1 1 d . . .
H10A H 1.4645 -0.0422 -0.2822 0.029 Uiso 1 1 calc R . .
C11 C 1.5065(2) -0.1012(2) -0.2119(3) 0.0195(10) Uani 1 1 d . . .
C12 C 1.5045(2) -0.1212(2) -0.1434(3) 0.0232(11) Uani 1 1 d . . .
H12A H 1.5323 -0.1533 -0.1279 0.028 Uiso 1 1 calc R . .
C13 C 1.4618(2) -0.0941(2) -0.0977(3) 0.0245(11) Uani 1 1 d . . .
C14 C 1.5540(2) -0.1276(2) -0.2614(3) 0.0199(11) Uani 1 1 d . . .
C15 C 1.2312(3) -0.0628(4) -0.1617(4) 0.056(2) Uani 1 1 d . . .
H15A H 1.2282 -0.0893 -0.2030 0.084 Uiso 1 1 calc R . .
H15B H 1.2170 -0.0201 -0.1727 0.084 Uiso 1 1 calc R . .
H15C H 1.2047 -0.0804 -0.1250 0.084 Uiso 1 1 calc R . .
C16 C 1.4920(3) -0.1646(3) -0.0074(3) 0.0394(15) Uani 1 1 d . . .
H16A H 1.4821 -0.1741 0.0410 0.059 Uiso 1 1 calc R . .
H16B H 1.5371 -0.1553 -0.0117 0.059 Uiso 1 1 calc R . .
H16C H 1.4815 -0.2009 -0.0363 0.059 Uiso 1 1 calc R . .
C17 C 1.1423(2) 0.2134(2) 0.0415(3) 0.0214(11) Uani 1 1 d . . .
C18 C 1.1243(2) 0.2434(2) -0.0260(2) 0.0201(11) Uani 1 1 d . . .
C19 C 1.1571(3) 0.2972(3) -0.0463(3) 0.0326(13) Uani 1 1 d . . .
H19A H 1.1910 0.3129 -0.0191 0.039 Uiso 1 1 calc R . .
C20 C 1.1394(3) 0.3276(3) -0.1069(3) 0.0350(14) Uani 1 1 d . . .
H20A H 1.1614 0.3642 -0.1212 0.042 Uiso 1 1 calc R . .
C21 C 1.0899(3) 0.3052(3) -0.1470(3) 0.0283(12) Uani 1 1 d . . .
C22 C 1.0582(3) 0.2502(2) -0.1263(3) 0.0260(12) Uani 1 1 d . . .
C23 C 1.0749(2) 0.2197(2) -0.0653(3) 0.0233(11) Uani 1 1 d . . .
H23A H 1.0528 0.1831 -0.0508 0.028 Uiso 1 1 calc R . .
C24 C 1.0727(3) 0.3369(2) -0.2129(3) 0.0263(12) Uani 1 1 d . A .
C25 C 1.1082(3) 0.3290(3) -0.2714(3) 0.0308(13) Uani 1 1 d . . .
C26 C 1.0926(3) 0.3599(3) -0.3326(3) 0.0290(12) Uani 1 1 d . A .
H26A H 1.1175 0.3538 -0.3729 0.035 Uiso 1 1 calc R . .
C27 C 1.0409(2) 0.3995(2) -0.3345(2) 0.0196(11) Uani 1 1 d . . .
C28 C 1.0036(2) 0.4083(2) -0.2759(3) 0.0254(12) Uani 1 1 d . A .
H28A H 0.9681 0.4355 -0.2773 0.030 Uiso 1 1 calc R . .
C29 C 1.0194(3) 0.3763(3) -0.2151(3) 0.0282(12) Uani 1 1 d . . .
C30 C 1.0259(2) 0.4355(2) -0.3994(3) 0.0198(11) Uani 1 1 d . A .
C32 C 0.9751(3) 0.1778(3) -0.1484(3) 0.0421(16) Uani 1 1 d . . .
H32A H 0.9435 0.1686 -0.1839 0.063 Uiso 1 1 calc R . .
H32B H 0.9540 0.1857 -0.1042 0.063 Uiso 1 1 calc R . .
H32C H 1.0036 0.1418 -0.1437 0.063 Uiso 1 1 calc R . .
C33 C 0.9628(3) 0.1468(3) 0.0761(3) 0.0315(13) Uani 1 1 d . . .
C34 C 0.9000(3) 0.1791(3) 0.0809(3) 0.0414(15) Uani 1 1 d . . .
C35 C 0.8591(4) 0.1733(4) 0.0282(4) 0.0696(17) Uani 1 1 d . . .
H35A H 0.8707 0.1507 -0.0122 0.083 Uiso 1 1 calc R . .
C36 C 0.7991(4) 0.2009(5) 0.0329(5) 0.084(2) Uani 1 1 d . . .
H36A H 0.7701 0.1959 -0.0040 0.100 Uiso 1 1 calc R . .
C37 C 0.7816(4) 0.2351(5) 0.0908(5) 0.080(3) Uani 1 1 d . . .
C38 C 0.8249(4) 0.2432(5) 0.1405(5) 0.084(2) Uani 1 1 d . . .
C39 C 0.8838(4) 0.2155(4) 0.1373(4) 0.0696(17) Uani 1 1 d . . .
H39A H 0.9130 0.2214 0.1739 0.083 Uiso 1 1 calc R . .
C40 C 0.8533(5) 0.3092(5) 0.2339(6) 0.115(4) Uani 1 1 d U . .
H40A H 0.8375 0.3480 0.2552 0.173 Uiso 1 1 calc R . .
H40B H 0.8910 0.3186 0.2066 0.173 Uiso 1 1 calc R . .
H40C H 0.8639 0.2787 0.2701 0.173 Uiso 1 1 calc R . .
O17 O 0.7933(5) 0.1011(5) -0.1046(5) 0.062(3) Uani 0.50 1 d PDU . .
C41 C 0.7569(7) 0.0679(8) -0.1349(10) 0.100(4) Uani 0.50 1 d PDU . .
H41A H 0.7746 0.0310 -0.1550 0.120 Uiso 0.50 1 calc PR . .
N1 N 0.6933(7) 0.0755(8) -0.1448(9) 0.107(4) Uani 0.50 1 d PDU . .
C42 C 0.6750(14) 0.1319(11) -0.1040(13) 0.153(7) Uani 0.50 1 d PDU . .
H42A H 0.6718 0.1206 -0.0550 0.230 Uiso 0.50 1 calc PR . .
H42B H 0.6342 0.1476 -0.1203 0.230 Uiso 0.50 1 calc PR . .
H42C H 0.7070 0.1649 -0.1098 0.230 Uiso 0.50 1 calc PR . .
C43 C 0.6539(11) 0.0325(11) -0.1866(12) 0.119(7) Uani 0.50 1 d PDU . .
H43A H 0.6808 0.0015 -0.2098 0.178 Uiso 0.50 1 calc PR . .
H43B H 0.6307 0.0569 -0.2214 0.178 Uiso 0.50 1 calc PR . .
H43C H 0.6239 0.0106 -0.1564 0.178 Uiso 0.50 1 calc PR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O16 2.323(3) . ?
Gd1 O1 2.356(3) . ?
Gd1 O7 2.361(4) . ?
Gd1 O16 2.389(3) 7_676 ?
Gd1 O1W 2.399(3) . ?
Gd1 O4 2.490(3) 3_635 ?
Gd1 O16 2.490(3) 2_755 ?
Gd1 O8 2.828(3) . ?
Gd1 C17 2.972(5) . ?
Gd1 Gd1 3.8669(5) 2_755 ?
Gd1 Gd1 3.8732(4) 7_676 ?
Gd1 Gd1 3.8732(4) 8_746 ?
Gd1 H16D 2.4346 . ?
Gd2 O9 2.271(4) 8_745 ?
Gd2 O3 2.297(3) 3_635 ?
Gd2 O8 2.314(3) . ?
Gd2 O10 2.315(3) 4_565 ?
Gd2 O2 2.386(4) . ?
Gd2 O2W 2.423(4) . ?
Gd2 O13 2.465(3) . ?
Gd2 O14 2.544(3) . ?
Gd2 C33 2.863(5) . ?
O1 C1 1.268(6) . ?
O1W H1WB 0.8302 . ?
O1W H1WA 0.8303 . ?
O2 C1 1.257(6) . ?
O2W H2WB 0.8299 . ?
O2W H2WA 0.8304 . ?
O3 C14 1.246(6) . ?
O3 Gd2 2.297(3) 4_664 ?
O4 C14 1.268(6) . ?
O4 Gd1 2.490(3) 4_664 ?
O5 C13 1.372(6) . ?
O5 C16 1.437(6) . ?
O6 C6 1.362(6) . ?
O6 C15 1.407(7) . ?
O7 C17 1.246(6) . ?
O8 C17 1.265(6) . ?
O9 C30 1.240(6) . ?
O9 Gd2 2.271(4) 7_675 ?
O10 C30 1.236(6) . ?
O10 Gd2 2.315(3) 3_644 ?
O11 C29 1.356(8) . ?
O11 C31 1.419(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O11A C25 1.339(12) . ?
O11A C31A 1.41(2) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
O12 C22 1.354(6) . ?
O12 C32 1.427(7) . ?
O13 C33 1.267(7) . ?
O14 C33 1.258(7) . ?
O15 C38 1.356(10) . ?
O15 C40 1.396(11) . ?
O16 Gd1 2.389(3) 8_746 ?
O16 Gd1 2.491(3) 2_755 ?
O16 H16D 0.8972 . ?
C1 C2 1.508(7) . ?
C2 C7 1.397(7) . ?
C2 C3 1.398(7) . ?
C3 C4 1.388(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(7) . ?
C5 C8 1.510(7) . ?
C6 C7 1.389(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(7) . ?
C8 C13 1.400(7) . ?
C9 C10 1.383(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.400(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.392(7) . ?
C11 C14 1.500(7) . ?
C12 C13 1.390(7) . ?
C12 H12A 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.502(7) . ?
C18 C23 1.390(7) . ?
C18 C19 1.393(7) . ?
C19 C20 1.391(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.405(7) . ?
C21 C24 1.488(7) . ?
C22 C23 1.391(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.369(8) . ?
C24 C29 1.407(8) . ?
C25 C26 1.394(7) . ?
C26 C27 1.383(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.395(7) . ?
C27 C30 1.503(7) . ?
C28 C29 1.399(7) . ?
C28 H28A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.501(8) . ?
C34 C35 1.345(10) . ?
C34 C39 1.380(9) . ?
C35 C36 1.403(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.385(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.340(12) . ?
C37 C37 1.484(14) 2_655 ?
C38 C39 1.383(10) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17 C41 1.199(10) . ?
C41 N1 1.372(10) . ?
C41 H41A 0.9500 . ?
N1 C43 1.479(10) . ?
N1 C42 1.487(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
O16 Gd1 O1 77.68(12) . . ?
O16 Gd1 O7 96.12(12) . . ?
O1 Gd1 O7 85.54(14) . . ?
O16 Gd1 O16 70.23(13) . 7_676 ?
O1 Gd1 O16 130.11(11) . 7_676 ?
O7 Gd1 O16 134.00(12) . 7_676 ?
O16 Gd1 O1W 143.78(12) . . ?
O1 Gd1 O1W 138.50(12) . . ?
O7 Gd1 O1W 87.19(14) . . ?
O16 Gd1 O1W 81.61(11) 7_676 . ?
O16 Gd1 O4 103.39(11) . 3_635 ?
O1 Gd1 O4 84.29(12) . 3_635 ?
O7 Gd1 O4 155.49(12) . 3_635 ?
O16 Gd1 O4 67.88(11) 7_676 3_635 ?
O1W Gd1 O4 85.77(12) . 3_635 ?
O16 Gd1 O16 69.37(12) . 2_755 ?
O1 Gd1 O16 133.25(11) . 2_755 ?
O7 Gd1 O16 66.65(12) . 2_755 ?
O16 Gd1 O16 67.46(12) 7_676 2_755 ?
O1W Gd1 O16 79.18(11) . 2_755 ?
O4 Gd1 O16 134.39(11) 3_635 2_755 ?
O16 Gd1 O8 136.21(11) . . ?
O1 Gd1 O8 74.81(11) . . ?
O7 Gd1 O8 48.69(11) . . ?
O16 Gd1 O8 151.43(10) 7_676 . ?
O1W Gd1 O8 69.88(11) . . ?
O4 Gd1 O8 106.98(10) 3_635 . ?
O16 Gd1 O8 107.59(10) 2_755 . ?
O16 Gd1 C17 116.66(13) . . ?
O1 Gd1 C17 79.78(13) . . ?
O7 Gd1 C17 23.64(13) . . ?
O16 Gd1 C17 149.02(12) 7_676 . ?
O1W Gd1 C17 77.45(13) . . ?
O4 Gd1 C17 132.00(13) 3_635 . ?
O16 Gd1 C17 86.24(12) 2_755 . ?
O8 Gd1 C17 25.05(12) . . ?
O16 Gd1 Gd1 38.05(8) . 2_755 ?
O1 Gd1 Gd1 100.66(8) . 2_755 ?
O7 Gd1 Gd1 68.12(9) . 2_755 ?
O16 Gd1 Gd1 76.29(8) 7_676 2_755 ?
O1W Gd1 Gd1 114.20(8) . 2_755 ?
O4 Gd1 Gd1 135.82(8) 3_635 2_755 ?
O16 Gd1 Gd1 35.09(7) 2_755 2_755 ?
O8 Gd1 Gd1 116.74(7) . 2_755 ?
C17 Gd1 Gd1 91.75(10) . 2_755 ?
O16 Gd1 Gd1 76.78(8) . 7_676 ?
O1 Gd1 Gd1 154.18(8) . 7_676 ?
O7 Gd1 Gd1 100.82(10) . 7_676 ?
O16 Gd1 Gd1 34.16(7) 7_676 7_676 ?
O1W Gd1 Gd1 67.20(8) . 7_676 ?
O4 Gd1 Gd1 98.02(8) 3_635 7_676 ?
O16 Gd1 Gd1 36.55(8) 2_755 7_676 ?
O8 Gd1 Gd1 127.86(7) . 7_676 ?
C17 Gd1 Gd1 115.38(9) . 7_676 ?
Gd1 Gd1 Gd1 60.054(4) 2_755 7_676 ?
O16 Gd1 Gd1 35.27(8) . 8_746 ?
O1 Gd1 Gd1 96.34(9) . 8_746 ?
O7 Gd1 Gd1 127.60(9) . 8_746 ?
O16 Gd1 Gd1 38.38(7) 7_676 8_746 ?
O1W Gd1 Gd1 119.91(9) . 8_746 ?
O4 Gd1 Gd1 75.78(8) 3_635 8_746 ?
O16 Gd1 Gd1 75.22(7) 2_755 8_746 ?
O8 Gd1 Gd1 170.19(7) . 8_746 ?
C17 Gd1 Gd1 150.58(10) . 8_746 ?
Gd1 Gd1 Gd1 60.054(4) 2_755 8_746 ?
Gd1 Gd1 Gd1 59.891(7) 7_676 8_746 ?
O16 Gd1 H16D 21.6 . . ?
O1 Gd1 H16D 56.1 . . ?
O7 Gd1 H16D 92.9 . . ?
O16 Gd1 H16D 87.8 7_676 . ?
O1W Gd1 H16D 165.2 . . ?
O4 Gd1 H16D 99.7 3_635 . ?
O16 Gd1 H16D 87.3 2_755 . ?
O8 Gd1 H16D 120.6 . . ?
C17 Gd1 H16D 107.8 . . ?
Gd1 Gd1 H16D 52.8 2_755 . ?
Gd1 Gd1 H16D 98.3 7_676 . ?
Gd1 Gd1 H16D 49.7 8_746 . ?
O9 Gd2 O3 157.34(14) 8_745 3_635 ?
O9 Gd2 O8 88.48(13) 8_745 . ?
O3 Gd2 O8 86.67(12) 3_635 . ?
O9 Gd2 O10 109.31(14) 8_745 4_565 ?
O3 Gd2 O10 86.86(13) 3_635 4_565 ?
O8 Gd2 O10 144.70(13) . 4_565 ?
O9 Gd2 O2 78.21(14) 8_745 . ?
O3 Gd2 O2 79.19(13) 3_635 . ?
O8 Gd2 O2 73.51(12) . . ?
O10 Gd2 O2 138.65(14) 4_565 . ?
O9 Gd2 O2W 84.32(14) 8_745 . ?
O3 Gd2 O2W 86.33(13) 3_635 . ?
O8 Gd2 O2W 143.06(13) . . ?
O10 Gd2 O2W 70.87(14) 4_565 . ?
O2 Gd2 O2W 69.56(13) . . ?
O9 Gd2 O13 75.24(14) 8_745 . ?
O3 Gd2 O13 126.05(12) 3_635 . ?
O8 Gd2 O13 83.73(12) . . ?
O10 Gd2 O13 72.39(13) 4_565 . ?
O2 Gd2 O13 145.27(13) . . ?
O2W Gd2 O13 128.54(13) . . ?
O9 Gd2 O14 124.76(14) 8_745 . ?
O3 Gd2 O14 74.46(12) 3_635 . ?
O8 Gd2 O14 72.26(12) . . ?
O10 Gd2 O14 72.57(13) 4_565 . ?
O2 Gd2 O14 137.51(12) . . ?
O2W Gd2 O14 139.34(13) . . ?
O13 Gd2 O14 52.04(12) . . ?
O9 Gd2 C33 100.83(17) 8_745 . ?
O3 Gd2 C33 99.92(15) 3_635 . ?
O8 Gd2 C33 78.90(14) . . ?
O10 Gd2 C33 68.14(15) 4_565 . ?
O2 Gd2 C33 152.40(14) . . ?
O2W Gd2 C33 138.04(14) . . ?
O13 Gd2 C33 26.17(14) . . ?
O14 Gd2 C33 26.06(14) . . ?
C1 O1 Gd1 134.5(3) . . ?
Gd1 O1W H1WB 119.0 . . ?
Gd1 O1W H1WA 105.9 . . ?
H1WB O1W H1WA 108.0 . . ?
C1 O2 Gd2 147.0(3) . . ?
Gd2 O2W H2WB 111.4 . . ?
Gd2 O2W H2WA 104.8 . . ?
H2WB O2W H2WA 109.6 . . ?
C14 O3 Gd2 162.8(3) . 4_664 ?
C14 O4 Gd1 112.8(3) . 4_664 ?
C13 O5 C16 116.4(4) . . ?
C6 O6 C15 118.5(4) . . ?
C17 O7 Gd1 106.9(3) . . ?
C17 O8 Gd2 167.4(3) . . ?
C17 O8 Gd1 83.9(3) . . ?
Gd2 O8 Gd1 107.61(12) . . ?
C30 O9 Gd2 148.4(4) . 7_675 ?
C30 O10 Gd2 156.0(4) . 3_644 ?
C29 O11 C31 119.4(6) . . ?
C25 O11A C31A 119.0(10) . . ?
O11A C31A H31D 109.5 . . ?
O11A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
O11A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C22 O12 C32 117.5(4) . . ?
C33 O13 Gd2 94.7(3) . . ?
C33 O14 Gd2 91.3(3) . . ?
C38 O15 C40 118.4(7) . . ?
Gd1 O16 Gd1 110.57(12) . 8_746 ?
Gd1 O16 Gd1 106.85(12) . 2_755 ?
Gd1 O16 Gd1 105.06(12) 8_746 2_755 ?
Gd1 O16 H16D 86.2 . . ?
Gd1 O16 H16D 121.1 8_746 . ?
Gd1 O16 H16D 123.9 2_755 . ?
O2 C1 O1 123.5(5) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 119.5(4) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 118.8(4) . . ?
C3 C2 C1 121.9(5) . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 122.2(5) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 118.4(5) . . ?
C4 C5 C8 122.4(4) . . ?
C6 C5 C8 119.2(4) . . ?
O6 C6 C7 124.6(5) . . ?
O6 C6 C5 115.2(4) . . ?
C7 C6 C5 120.2(5) . . ?
C6 C7 C2 120.6(5) . . ?
C6 C7 H7A 119.7 . . ?
C2 C7 H7A 119.7 . . ?
C9 C8 C13 117.7(4) . . ?
C9 C8 C5 120.4(4) . . ?
C13 C8 C5 121.9(5) . . ?
C10 C9 C8 122.2(5) . . ?
C10 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C9 C10 C11 119.0(5) . . ?
C9 C10 H10A 120.5 . . ?
C11 C10 H10A 120.5 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 C14 121.0(4) . . ?
C10 C11 C14 119.0(4) . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
O5 C13 C12 124.2(5) . . ?
O5 C13 C8 114.7(4) . . ?
C12 C13 C8 121.1(5) . . ?
O3 C14 O4 120.0(5) . . ?
O3 C14 C11 119.8(4) . . ?
O4 C14 C11 120.2(4) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 120.6(5) . . ?
O7 C17 C18 118.5(4) . . ?
O8 C17 C18 120.9(4) . . ?
O7 C17 Gd1 49.5(2) . . ?
O8 C17 Gd1 71.1(3) . . ?
C18 C17 Gd1 167.9(3) . . ?
C23 C18 C19 121.4(5) . . ?
C23 C18 C17 120.8(4) . . ?
C19 C18 C17 117.7(5) . . ?
C20 C19 C18 118.7(5) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C21 C20 C19 121.1(5) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 119.1(5) . . ?
C20 C21 C24 120.6(5) . . ?
C22 C21 C24 120.2(5) . . ?
O12 C22 C23 124.5(5) . . ?
O12 C22 C21 115.0(4) . . ?
C23 C22 C21 120.4(5) . . ?
C18 C23 C22 119.1(5) . . ?
C18 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C25 C24 C29 119.4(5) . . ?
C25 C24 C21 121.2(5) . . ?
C29 C24 C21 119.4(5) . . ?
O11A C25 C24 117.1(6) . . ?
O11A C25 C26 121.9(6) . . ?
C24 C25 C26 120.8(5) . . ?
C27 C26 C25 119.9(5) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 C30 120.0(4) . . ?
C28 C27 C30 119.4(4) . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 H28A 120.6 . . ?
C29 C28 H28A 120.6 . . ?
O11 C29 C28 122.0(5) . . ?
O11 C29 C24 117.5(5) . . ?
C28 C29 C24 120.5(5) . . ?
O10 C30 O9 124.8(5) . . ?
O10 C30 C27 117.5(5) . . ?
O9 C30 C27 117.6(4) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C33 O13 121.1(5) . . ?
O14 C33 C34 119.9(5) . . ?
O13 C33 C34 118.9(5) . . ?
O14 C33 Gd2 62.7(3) . . ?
O13 C33 Gd2 59.1(3) . . ?
C34 C33 Gd2 169.5(4) . . ?
C35 C34 C39 119.3(6) . . ?
C35 C34 C33 119.0(6) . . ?
C39 C34 C33 121.7(6) . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 121.0(8) . . ?
C37 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C38 C37 C36 117.6(7) . . ?
C38 C37 C37 124.4(7) . 2_655 ?
C36 C37 C37 117.8(7) . 2_655 ?
C37 C38 O15 113.9(7) . . ?
C37 C38 C39 122.1(8) . . ?
O15 C38 C39 123.8(8) . . ?
C34 C39 C38 119.9(8) . . ?
C34 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 N1 129.2(17) . . ?
O17 C41 H41A 115.4 . . ?
N1 C41 H41A 115.4 . . ?
C41 N1 C43 124.1(16) . . ?
C41 N1 C42 106.1(17) . . ?
C43 N1 C42 129.8(19) . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.383
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.154
####################################################################### 
# 
# 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_L1-Dy
_database_code_depnum_ccdc_archive 'CCDC 998559'
_audit_update_record             
;
2014-04-21 deposited with the CCDC.
2015-12-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C40 H34 Dy2 O18), 2(C1.50 H3.50 N0.50 O0.50)'
_chemical_formula_sum            'C83 H75 Dy4 N O37'
_chemical_formula_weight         2328.44

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 42/n'
_symmetry_space_group_name_Hall  '-P 4bc   '

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

_cell_length_a                   21.1619(9)
_cell_length_b                   21.1619(9)
_cell_length_c                   19.2599(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8625.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6041
_cell_measurement_theta_min      2.3236
_cell_measurement_theta_max      23.4184

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4560
_exptl_absorpt_coefficient_mu    3.516
_exptl_absorpt_correction_type   'multi-scan '
_exptl_absorpt_correction_T_min  0.6206
_exptl_absorpt_correction_T_max  0.7200
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60494
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7560
_reflns_number_gt                5717
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0428P)²+10.2811P] 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_number_reflns         7560
_refine_ls_number_parameters     580
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.044
_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
Dy1 Dy -0.179005(13) -0.194229(13) 0.680001(15) 0.01281(9) Uani 1 1 d . . .
Dy2 Dy -0.064387(13) -0.069119(13) 0.570060(15) 0.01405(9) Uani 1 1 d . . .
O1W O 0.04695(19) -0.09002(19) 0.5716(2) 0.0224(7) Uani 1 1 d . . .
H1WB H 0.0719 -0.0678 0.5471 0.034 Uiso 1 1 d R . .
H1WA H 0.0687 -0.1216 0.5847 0.034 Uiso 1 1 d R . .
O1 O -0.1092(2) -0.24900(19) 0.6090(2) 0.0213(10) Uani 1 1 d . . .
O2W O -0.2044(2) -0.08767(19) 0.7042(2) 0.0238(10) Uani 1 1 d . . .
H2WA H -0.2359 -0.0720 0.7255 0.036 Uiso 1 1 d R . .
H2WB H -0.1841 -0.0561 0.6884 0.036 Uiso 1 1 d R . .
O2 O -0.0445(2) -0.1788(2) 0.5603(2) 0.0292(11) Uani 1 1 d . . .
O3 O 0.0976(2) -0.5643(2) 0.1832(2) 0.0226(10) Uani 1 1 d . . .
O4 O 0.1763(2) -0.5855(2) 0.2527(2) 0.0229(10) Uani 1 1 d . . .
O5 O 0.1117(2) -0.4557(2) 0.4719(2) 0.0335(12) Uani 1 1 d . . .
O6 O 0.0617(2) -0.2938(2) 0.3627(2) 0.0318(12) Uani 1 1 d . . .
O7 O -0.2379(2) -0.1826(2) 0.5790(2) 0.0256(11) Uani 1 1 d . . .
O8 O -0.1607(2) -0.1165(2) 0.5602(2) 0.0232(10) Uani 1 1 d . . .
O9 O -0.4198(2) -0.0527(2) 0.0455(2) 0.0336(12) Uani 1 1 d . . .
O10 O -0.4802(2) 0.0121(2) 0.1042(2) 0.0303(11) Uani 1 1 d . . .
O11 O -0.3830(3) 0.0129(4) 0.3445(3) 0.0352(17) Uani 0.692(6) 1 d P A 1
C31 C -0.4276(6) 0.0641(6) 0.3459(6) 0.050(3) Uani 0.692(6) 1 d P A 1
H31A H -0.4105 0.1000 0.3198 0.074 Uiso 0.692(6) 1 calc PR A 1
H31B H -0.4352 0.0768 0.3941 0.074 Uiso 0.692(6) 1 calc PR A 1
H31C H -0.4674 0.0503 0.3248 0.074 Uiso 0.692(6) 1 calc PR A 1
O11A O -0.2886(8) -0.1558(8) 0.2311(8) 0.0352(17) Uani 0.308(6) 1 d P A 2
C31A C -0.2771(14) -0.1956(12) 0.1716(13) 0.050(3) Uani 0.308(6) 1 d P A 2
H31D H -0.3145 -0.2217 0.1626 0.074 Uiso 0.308(6) 1 calc PR A 2
H31E H -0.2407 -0.2230 0.1808 0.074 Uiso 0.308(6) 1 calc PR A 2
H31F H -0.2683 -0.1692 0.1310 0.074 Uiso 0.308(6) 1 calc PR A 2
O12 O -0.2325(2) -0.0103(2) 0.3309(2) 0.0348(12) Uani 1 1 d . . .
O13 O -0.1196(2) 0.02105(19) 0.5199(2) 0.0243(11) Uani 1 1 d . . .
O14 O -0.1446(2) 0.0012(2) 0.6293(2) 0.0283(11) Uani 1 1 d . . .
O15 O -0.2830(4) 0.1934(3) 0.6915(5) 0.094(3) Uani 1 1 d . . .
O16 O -0.20631(19) -0.29736(19) 0.7015(2) 0.0224(7) Uani 1 1 d . . .
H16D H -0.1818 -0.3165 0.6737 0.034 Uiso 1 1 d R . .
C1 C -0.0666(3) -0.2335(3) 0.5658(3) 0.0180(14) Uani 1 1 d . . .
C2 C -0.0395(3) -0.2826(3) 0.5183(3) 0.0199(14) Uani 1 1 d . . .
C3 C -0.0471(3) -0.3478(3) 0.5315(3) 0.0237(15) Uani 1 1 d . . .
H3A H -0.0713 -0.3618 0.5701 0.028 Uiso 1 1 calc R . .
C4 C -0.0186(3) -0.3911(3) 0.4873(4) 0.0260(16) Uani 1 1 d . . .
H4A H -0.0238 -0.4349 0.4963 0.031 Uiso 1 1 calc R . .
C5 C 0.0174(3) -0.3727(3) 0.4303(3) 0.0193(14) Uani 1 1 d . . .
C6 C 0.0247(3) -0.3081(3) 0.4181(3) 0.0209(15) Uani 1 1 d . . .
C7 C -0.0032(3) -0.2640(3) 0.4614(3) 0.0197(14) Uani 1 1 d . . .
H7A H 0.0026 -0.2203 0.4522 0.024 Uiso 1 1 calc R . .
C8 C 0.0468(3) -0.4203(3) 0.3817(3) 0.0210(15) Uani 1 1 d . . .
C9 C 0.0947(3) -0.4614(3) 0.4034(3) 0.0232(15) Uani 1 1 d . . .
C10 C 0.1215(3) -0.5041(3) 0.3573(3) 0.0198(14) Uani 1 1 d . . .
H10A H 0.1539 -0.5318 0.3726 0.024 Uiso 1 1 calc R . .
C11 C 0.1008(3) -0.5063(3) 0.2885(3) 0.0180(14) Uani 1 1 d . . .
C12 C 0.0552(3) -0.4642(3) 0.2658(3) 0.0220(15) Uani 1 1 d . . .
H12A H 0.0422 -0.4644 0.2185 0.026 Uiso 1 1 calc R . .
C13 C 0.0285(3) -0.4216(3) 0.3121(3) 0.0250(16) Uani 1 1 d . . .
H13A H -0.0029 -0.3930 0.2962 0.030 Uiso 1 1 calc R . .
C14 C 0.1269(3) -0.5541(3) 0.2386(3) 0.0157(13) Uani 1 1 d U . .
C15 C 0.0634(4) -0.2308(3) 0.3394(4) 0.047(2) Uani 1 1 d . . .
H15A H 0.0915 -0.2277 0.2991 0.070 Uiso 1 1 calc R . .
H15B H 0.0792 -0.2036 0.3767 0.070 Uiso 1 1 calc R . .
H15C H 0.0208 -0.2174 0.3262 0.070 Uiso 1 1 calc R . .
C16 C 0.1663(3) -0.4919(4) 0.4943(4) 0.0361(19) Uani 1 1 d U . .
H16A H 0.1737 -0.4845 0.5439 0.054 Uiso 1 1 calc R . .
H16B H 0.2035 -0.4786 0.4678 0.054 Uiso 1 1 calc R . .
H16C H 0.1585 -0.5370 0.4864 0.054 Uiso 1 1 calc R . .
C17 C -0.2117(3) -0.1427(3) 0.5417(3) 0.0180(14) Uani 1 1 d . . .
C18 C -0.2424(3) -0.1246(3) 0.4744(3) 0.0185(14) Uani 1 1 d . . .
C19 C -0.2964(3) -0.1578(3) 0.4539(4) 0.0311(17) Uani 1 1 d . . .
H19A H -0.3121 -0.1917 0.4812 0.037 Uiso 1 1 calc R . .
C20 C -0.3270(3) -0.1403(4) 0.3927(4) 0.0348(18) Uani 1 1 d U . .
H20A H -0.3634 -0.1629 0.3780 0.042 Uiso 1 1 calc R . .
C21 C -0.3049(3) -0.0905(3) 0.3530(4) 0.0280(16) Uani 1 1 d . . .
C22 C -0.2509(3) -0.0586(3) 0.3744(3) 0.0239(15) Uani 1 1 d . . .
C23 C -0.2194(3) -0.0753(3) 0.4343(3) 0.0214(14) Uani 1 1 d . . .
H23A H -0.1823 -0.0533 0.4480 0.026 Uiso 1 1 calc R . .
C24 C -0.3373(3) -0.0729(3) 0.2867(3) 0.0257(16) Uani 1 1 d . A .
C25 C -0.3286(3) -0.1095(3) 0.2280(4) 0.0289(17) Uani 1 1 d . . .
C26 C -0.3600(3) -0.0936(3) 0.1658(3) 0.0258(16) Uani 1 1 d . A .
H26A H -0.3539 -0.1183 0.1251 0.031 Uiso 1 1 calc R . .
C27 C -0.4001(3) -0.0414(3) 0.1647(3) 0.0170(14) Uani 1 1 d . . .
C28 C -0.4086(3) -0.0044(3) 0.2233(3) 0.0223(15) Uani 1 1 d . A .
H28A H -0.4360 0.0311 0.2218 0.027 Uiso 1 1 calc R . .
C29 C -0.3768(3) -0.0194(3) 0.2845(3) 0.0275(16) Uani 1 1 d . . .
C30 C -0.4355(3) -0.0258(3) 0.1003(3) 0.0178(14) Uani 1 1 d . A .
C32 C -0.1788(4) 0.0251(4) 0.3506(4) 0.039(2) Uani 1 1 d . . .
H32A H -0.1704 0.0577 0.3157 0.059 Uiso 1 1 calc R . .
H32B H -0.1422 -0.0031 0.3543 0.059 Uiso 1 1 calc R . .
H32C H -0.1866 0.0452 0.3957 0.059 Uiso 1 1 calc R . .
C33 C -0.1465(3) 0.0369(3) 0.5771(4) 0.0289(17) Uani 1 1 d . . .
C34 C -0.1791(4) 0.0996(4) 0.5811(5) 0.049(2) Uani 1 1 d U . .
C35 C -0.1718(5) 0.1412(4) 0.5274(5) 0.0602(19) Uani 1 1 d . . .
H35A H -0.1479 0.1302 0.4875 0.072 Uiso 1 1 calc R . .
C36 C -0.2006(5) 0.2005(5) 0.5331(6) 0.073(2) Uani 1 1 d . . .
H36A H -0.1967 0.2291 0.4954 0.088 Uiso 1 1 calc R . .
C37 C -0.2338(5) 0.2190(4) 0.5900(5) 0.069(3) Uani 1 1 d . . .
C38 C -0.2437(5) 0.1750(5) 0.6409(6) 0.073(2) Uani 1 1 d . . .
C39 C -0.2149(5) 0.1160(4) 0.6383(5) 0.0602(19) Uani 1 1 d . . .
H39A H -0.2198 0.0870 0.6756 0.072 Uiso 1 1 calc R . .
C40 C -0.3089(6) 0.1475(5) 0.7355(6) 0.091(3) Uani 1 1 d U . .
H40A H -0.3453 0.1653 0.7601 0.137 Uiso 1 1 calc R . .
H40B H -0.2770 0.1340 0.7692 0.137 Uiso 1 1 calc R . .
H40C H -0.3226 0.1110 0.7079 0.137 Uiso 1 1 calc R . .
O17 O -0.3981(7) 0.2933(7) 0.3957(8) 0.081(3) Uani 0.50 1 d PDU . .
C41 C -0.4314(10) 0.2575(9) 0.3642(12) 0.097(4) Uani 0.50 1 d PDU . .
H41 H -0.4679 0.2757 0.3436 0.117 Uiso 0.50 1 calc PR . .
N1 N -0.4241(10) 0.1937(8) 0.3539(11) 0.110(4) Uani 0.50 1 d PDU . .
C42 C -0.4695(12) 0.1553(12) 0.3140(14) 0.114(4) Uani 0.50 1 d PDU . .
H42A H -0.4897 0.1816 0.2785 0.171 Uiso 0.50 1 calc PR . .
H42B H -0.5019 0.1385 0.3454 0.171 Uiso 0.50 1 calc PR . .
H42C H -0.4472 0.1202 0.2916 0.171 Uiso 0.50 1 calc PR . .
C43 C -0.3672(11) 0.1756(13) 0.3943(13) 0.117(4) Uani 0.50 1 d PDU . .
H43A H -0.3481 0.1379 0.3736 0.176 Uiso 0.50 1 calc PR . .
H43B H -0.3794 0.1665 0.4424 0.176 Uiso 0.50 1 calc PR . .
H43C H -0.3367 0.2104 0.3935 0.176 Uiso 0.50 1 calc PR . .


_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
Dy1 O16 2.295(4) . ?
Dy1 O1 2.322(4) . ?
Dy1 O7 2.324(4) . ?
Dy1 O16 2.351(4) 8_557 ?
Dy1 O2W 2.364(4) . ?
Dy1 O4 2.452(4) 4 ?
Dy1 O16 2.468(4) 2_445 ?
Dy1 O8 2.860(4) . ?
Dy1 C17 2.961(6) . ?
Dy1 Dy1 3.8171(5) 7_557 ?
Dy1 Dy1 3.8172(5) 8_557 ?
Dy1 Dy1 3.8211(6) 2_445 ?
Dy2 O9 2.252(5) 7_556 ?
Dy2 O3 2.262(4) 4 ?
Dy2 O8 2.280(4) . ?
Dy2 O10 2.280(4) 3 ?
Dy2 O2 2.367(4) . ?
Dy2 O1W 2.397(4) . ?
Dy2 O13 2.437(4) . ?
Dy2 O14 2.529(4) . ?
Dy2 C33 2.842(7) . ?
O1W H1WB 0.8498 . ?
O1W H1WA 0.8499 . ?
O1 C1 1.270(7) . ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8500 . ?
O2 C1 1.253(7) . ?
O3 C14 1.252(7) . ?
O3 Dy2 2.262(4) 3_544 ?
O4 C14 1.268(7) . ?
O4 Dy1 2.452(4) 3_544 ?
O5 C9 1.372(7) . ?
O5 C16 1.451(8) . ?
O6 C6 1.358(7) . ?
O6 C15 1.407(8) . ?
O7 C17 1.240(7) . ?
O8 C17 1.264(7) . ?
O9 C30 1.244(7) . ?
O9 Dy2 2.252(5) 8_556 ?
O10 C30 1.242(7) . ?
O10 Dy2 2.280(4) 4_454 ?
O11 C29 1.349(9) . ?
O11 C31 1.438(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O11A C25 1.297(16) . ?
O11A C31A 1.44(3) . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
O12 C22 1.378(8) . ?
O12 C32 1.412(8) . ?
O13 C33 1.286(8) . ?
O14 C33 1.260(8) . ?
O15 C38 1.339(11) . ?
O15 C40 1.401(12) . ?
O16 Dy1 2.351(4) 7_557 ?
O16 Dy1 2.468(4) 2_445 ?
O16 H16D 0.8481 . ?
C1 C2 1.498(8) . ?
C2 C7 1.395(8) . ?
C2 C3 1.412(9) . ?
C3 C4 1.390(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(9) . ?
C5 C8 1.510(8) . ?
C6 C7 1.384(8) . ?
C7 H7A 0.9500 . ?
C8 C13 1.396(9) . ?
C8 C9 1.399(9) . ?
C9 C10 1.388(9) . ?
C10 C11 1.398(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(8) . ?
C11 C14 1.501(8) . ?
C12 C13 1.388(9) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.499(8) . ?
C18 C23 1.385(9) . ?
C18 C19 1.400(9) . ?
C19 C20 1.394(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.389(9) . ?
C21 C24 1.497(9) . ?
C22 C23 1.380(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(9) . ?
C24 C29 1.408(10) . ?
C25 C26 1.411(9) . ?
C26 C27 1.394(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(8) . ?
C27 C30 1.487(8) . ?
C28 C29 1.394(9) . ?
C28 H28A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.497(10) . ?
C34 C35 1.366(11) . ?
C34 C39 1.381(11) . ?
C35 C36 1.398(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.360(12) . ?
C36 H36A 0.9500 . ?
C37 C38 1.370(13) . ?
C37 C37 1.479(16) 2_455 ?
C38 C39 1.391(11) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17 C41 1.202(10) . ?
C41 N1 1.372(10) . ?
C41 H41 0.9500 . ?
N1 C42 1.475(10) . ?
N1 C43 1.485(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

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
O16 Dy1 O1 77.97(15) . . ?
O16 Dy1 O7 96.70(15) . . ?
O1 Dy1 O7 84.34(16) . . ?
O16 Dy1 O16 70.61(18) . 8_557 ?
O1 Dy1 O16 130.74(14) . 8_557 ?
O7 Dy1 O16 135.26(15) . 8_557 ?
O16 Dy1 O2W 144.51(15) . . ?
O1 Dy1 O2W 137.42(15) . . ?
O7 Dy1 O2W 86.67(16) . . ?
O16 Dy1 O2W 82.20(14) 8_557 . ?
O16 Dy1 O4 104.32(14) . 4 ?
O1 Dy1 O4 84.27(15) . 4 ?
O7 Dy1 O4 153.39(14) . 4 ?
O16 Dy1 O4 68.55(14) 8_557 4 ?
O2W Dy1 O4 85.59(14) . 4 ?
O16 Dy1 O16 69.74(17) . 2_445 ?
O1 Dy1 O16 133.47(14) . 2_445 ?
O7 Dy1 O16 67.69(15) . 2_445 ?
O16 Dy1 O16 67.68(17) 8_557 2_445 ?
O2W Dy1 O16 79.19(14) . 2_445 ?
O4 Dy1 O16 135.11(14) 4 2_445 ?
O16 Dy1 O8 136.57(14) . . ?
O1 Dy1 O8 74.09(13) . . ?
O7 Dy1 O8 48.41(13) . . ?
O16 Dy1 O8 151.04(13) 8_557 . ?
O2W Dy1 O8 68.98(14) . . ?
O4 Dy1 O8 105.20(13) 4 . ?
O16 Dy1 O8 108.05(13) 2_445 . ?
O16 Dy1 C17 116.99(16) . . ?
O1 Dy1 C17 78.62(16) . . ?
O7 Dy1 C17 23.41(15) . . ?
O16 Dy1 C17 149.79(15) 8_557 . ?
O2W Dy1 C17 76.86(16) . . ?
O4 Dy1 C17 130.15(16) 4 . ?
O16 Dy1 C17 87.01(16) 2_445 . ?
O8 Dy1 C17 25.00(14) . . ?
O16 Dy1 Dy1 35.23(11) . 7_557 ?
O1 Dy1 Dy1 96.82(10) . 7_557 ?
O7 Dy1 Dy1 128.36(11) . 7_557 ?
O16 Dy1 Dy1 38.71(10) 8_557 7_557 ?
O2W Dy1 Dy1 120.80(10) . 7_557 ?
O4 Dy1 Dy1 76.93(10) 4 7_557 ?
O16 Dy1 Dy1 75.40(10) 2_445 7_557 ?
O8 Dy1 Dy1 170.22(9) . 7_557 ?
C17 Dy1 Dy1 151.03(12) . 7_557 ?
O16 Dy1 Dy1 77.05(11) . 8_557 ?
O1 Dy1 Dy1 154.80(10) . 8_557 ?
O7 Dy1 Dy1 101.85(11) . 8_557 ?
O16 Dy1 Dy1 34.28(10) 8_557 8_557 ?
O2W Dy1 Dy1 67.72(10) . 8_557 ?
O4 Dy1 Dy1 98.67(10) 4 8_557 ?
O16 Dy1 Dy1 36.55(10) 2_445 8_557 ?
O8 Dy1 Dy1 128.07(9) . 8_557 ?
C17 Dy1 Dy1 116.13(12) . 8_557 ?
Dy1 Dy1 Dy1 60.066(9) 7_557 8_557 ?
O16 Dy1 Dy1 38.24(10) . 2_445 ?
O1 Dy1 Dy1 101.06(10) . 2_445 ?
O7 Dy1 Dy1 69.12(10) . 2_445 ?
O16 Dy1 Dy1 76.44(10) 8_557 2_445 ?
O2W Dy1 Dy1 114.24(11) . 2_445 ?
O4 Dy1 Dy1 136.87(10) 4 2_445 ?
O16 Dy1 Dy1 35.14(9) 2_445 2_445 ?
O8 Dy1 Dy1 117.49(8) . 2_445 ?
C17 Dy1 Dy1 92.52(12) . 2_445 ?
Dy1 Dy1 Dy1 59.966(5) 7_557 2_445 ?
Dy1 Dy1 Dy1 59.965(4) 8_557 2_445 ?
O9 Dy2 O3 157.62(17) 7_556 4 ?
O9 Dy2 O8 88.28(16) 7_556 . ?
O3 Dy2 O8 87.91(15) 4 . ?
O9 Dy2 O10 108.56(17) 7_556 3 ?
O3 Dy2 O10 86.66(16) 4 3 ?
O8 Dy2 O10 145.19(17) . 3 ?
O9 Dy2 O2 78.41(17) 7_556 . ?
O3 Dy2 O2 79.35(16) 4 . ?
O8 Dy2 O2 73.78(15) . . ?
O10 Dy2 O2 138.28(17) 3 . ?
O9 Dy2 O1W 83.39(16) 7_556 . ?
O3 Dy2 O1W 86.46(15) 4 . ?
O8 Dy2 O1W 142.98(15) . . ?
O10 Dy2 O1W 70.86(16) 3 . ?
O2 Dy2 O1W 69.22(15) . . ?
O9 Dy2 O13 75.07(17) 7_556 . ?
O3 Dy2 O13 126.26(15) 4 . ?
O8 Dy2 O13 83.29(15) . . ?
O10 Dy2 O13 72.58(16) 3 . ?
O2 Dy2 O13 145.24(16) . . ?
O1W Dy2 O13 128.34(15) . . ?
O9 Dy2 O14 125.56(17) 7_556 . ?
O3 Dy2 O14 73.87(15) 4 . ?
O8 Dy2 O14 72.34(15) . . ?
O10 Dy2 O14 73.11(16) 3 . ?
O2 Dy2 O14 137.08(14) . . ?
O1W Dy2 O14 139.67(15) . . ?
O13 Dy2 O14 52.92(15) . . ?
O9 Dy2 C33 101.4(2) 7_556 . ?
O3 Dy2 C33 99.50(19) 4 . ?
O8 Dy2 C33 78.74(17) . . ?
O10 Dy2 C33 68.35(18) 3 . ?
O2 Dy2 C33 152.51(17) . . ?
O1W Dy2 C33 138.27(17) . . ?
O13 Dy2 C33 26.81(17) . . ?
O14 Dy2 C33 26.31(17) . . ?
Dy2 O1W H1WB 120.2 . . ?
Dy2 O1W H1WA 133.0 . . ?
H1WB O1W H1WA 105.2 . . ?
C1 O1 Dy1 135.1(4) . . ?
Dy1 O2W H2WA 130.1 . . ?
Dy1 O2W H2WB 124.4 . . ?
H2WA O2W H2WB 105.2 . . ?
C1 O2 Dy2 146.4(4) . . ?
C14 O3 Dy2 162.3(4) . 3_544 ?
C14 O4 Dy1 115.4(4) . 3_544 ?
C9 O5 C16 116.7(5) . . ?
C6 O6 C15 118.5(5) . . ?
C17 O7 Dy1 108.5(4) . . ?
C17 O8 Dy2 168.3(4) . . ?
C17 O8 Dy1 82.0(4) . . ?
Dy2 O8 Dy1 107.87(15) . . ?
C30 O9 Dy2 149.4(4) . 8_556 ?
C30 O10 Dy2 157.5(4) . 4_454 ?
C29 O11 C31 117.5(7) . . ?
C25 O11A C31A 120.9(15) . . ?
O11A C31A H31D 109.5 . . ?
O11A C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
O11A C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C22 O12 C32 117.2(5) . . ?
C33 O13 Dy2 94.4(4) . . ?
C33 O14 Dy2 90.9(4) . . ?
C38 O15 C40 118.8(8) . . ?
Dy1 O16 Dy1 110.48(18) . 7_557 ?
Dy1 O16 Dy1 106.61(16) . 2_445 ?
Dy1 O16 Dy1 104.74(16) 7_557 2_445 ?
Dy1 O16 H16D 100.7 . . ?
Dy1 O16 H16D 116.4 7_557 . ?
Dy1 O16 H16D 117.5 2_445 . ?
O2 C1 O1 124.0(6) . . ?
O2 C1 C2 116.4(5) . . ?
O1 C1 C2 119.5(5) . . ?
C7 C2 C3 118.6(6) . . ?
C7 C2 C1 119.7(6) . . ?
C3 C2 C1 121.5(6) . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 122.4(6) . . ?
C3 C4 H4A 118.8 . . ?
C5 C4 H4A 118.8 . . ?
C4 C5 C6 117.9(6) . . ?
C4 C5 C8 121.9(6) . . ?
C6 C5 C8 120.2(6) . . ?
O6 C6 C7 124.7(6) . . ?
O6 C6 C5 114.5(5) . . ?
C7 C6 C5 120.7(6) . . ?
C6 C7 C2 121.3(6) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
C13 C8 C9 118.4(6) . . ?
C13 C8 C5 119.6(6) . . ?
C9 C8 C5 121.9(6) . . ?
O5 C9 C10 124.3(6) . . ?
O5 C9 C8 115.0(6) . . ?
C10 C9 C8 120.6(6) . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C12 C11 C10 119.8(6) . . ?
C12 C11 C14 119.2(6) . . ?
C10 C11 C14 121.0(5) . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C8 121.2(6) . . ?
C12 C13 H13A 119.4 . . ?
C8 C13 H13A 119.4 . . ?
O3 C14 O4 119.9(6) . . ?
O3 C14 C11 118.6(5) . . ?
O4 C14 C11 121.4(5) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C16 H16A 109.5 . . ?
O5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O7 C17 O8 121.1(6) . . ?
O7 C17 C18 118.7(5) . . ?
O8 C17 C18 120.1(6) . . ?
O7 C17 Dy1 48.1(3) . . ?
O8 C17 Dy1 73.0(3) . . ?
C18 C17 Dy1 166.7(4) . . ?
C23 C18 C19 120.5(6) . . ?
C23 C18 C17 121.4(6) . . ?
C19 C18 C17 118.0(6) . . ?
C20 C19 C18 119.0(6) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 C24 120.4(6) . . ?
C22 C21 C24 120.6(6) . . ?
O12 C22 C23 124.2(6) . . ?
O12 C22 C21 114.4(6) . . ?
C23 C22 C21 121.4(6) . . ?
C22 C23 C18 119.3(6) . . ?
C22 C23 H23A 120.3 . . ?
C18 C23 H23A 120.3 . . ?
C25 C24 C29 120.3(6) . . ?
C25 C24 C21 119.9(6) . . ?
C29 C24 C21 119.8(6) . . ?
O11A C25 C24 118.2(8) . . ?
O11A C25 C26 121.8(9) . . ?
C24 C25 C26 119.9(6) . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?
C28 C27 C26 121.0(6) . . ?
C28 C27 C30 119.3(6) . . ?
C26 C27 C30 119.6(5) . . ?
C27 C28 C29 119.8(6) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
O11 C29 C28 124.2(7) . . ?
O11 C29 C24 116.1(6) . . ?
C28 C29 C24 119.7(6) . . ?
O10 C30 O9 123.5(6) . . ?
O10 C30 C27 118.4(6) . . ?
O9 C30 C27 118.1(6) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C33 O13 120.9(6) . . ?
O14 C33 C34 120.5(7) . . ?
O13 C33 C34 118.7(7) . . ?
O14 C33 Dy2 62.8(3) . . ?
O13 C33 Dy2 58.8(3) . . ?
C34 C33 Dy2 169.7(5) . . ?
C35 C34 C39 120.3(8) . . ?
C35 C34 C33 118.7(8) . . ?
C39 C34 C33 121.0(8) . . ?
C34 C35 C36 118.0(9) . . ?
C34 C35 H35A 121.0 . . ?
C36 C35 H35A 121.0 . . ?
C37 C36 C35 123.2(9) . . ?
C37 C36 H36A 118.4 . . ?
C35 C36 H36A 118.4 . . ?
C36 C37 C38 117.3(8) . . ?
C36 C37 C37 119.7(7) . 2_455 ?
C38 C37 C37 122.2(8) . 2_455 ?
O15 C38 C37 114.7(8) . . ?
O15 C38 C39 124.1(9) . . ?
C37 C38 C39 121.2(9) . . ?
C34 C39 C38 119.6(9) . . ?
C34 C39 H39A 120.2 . . ?
C38 C39 H39A 120.2 . . ?
O15 C40 H40A 109.5 . . ?
O15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O17 C41 N1 129(2) . . ?
O17 C41 H41 115.5 . . ?
N1 C41 H41 115.5 . . ?
C41 N1 C42 123.0(19) . . ?
C41 N1 C43 105.7(19) . . ?
C42 N1 C43 131(2) . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C43 H43A 109.5 . . ?
N1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.144

#==============================================================================
