# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mor1197_1
_database_code_depnum_ccdc_archive 'CCDC 1916223'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 Gd N5 O6, C2 H6 O, H2 O'
_chemical_formula_sum            'C30 H48 Gd N5 O8'
_chemical_formula_weight         763.98

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'
Gd Gd -0.1653 3.9035 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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                   10.5109(2)
_cell_length_b                   15.1977(2)
_cell_length_c                   20.4077(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3259.96(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    28381
_cell_measurement_theta_min      3.4310
_cell_measurement_theta_max      31.9380

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.197
_exptl_absorpt_coefficient_mu    2.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            75174
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.860
_diffrn_reflns_theta_max         32.902
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11556
_reflns_number_gt                10667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_max     0.928
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Diamond (Brandenburg, K. (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.) 
;
_computing_publication_material  
;
ciftab (Sheldrick, G.M. (1997). Acta Cryst. A64, 112-122.)
;

_refine_special_details          
; 
 The hydrogen atoms of the water molecule were located in the difference 
 fourier map. In subsequent refinements the O-H bond distance (0.84 /%A) and 
 H...H distance (1.33 /%A) were restrained to be their ideal values using 
 DFIX. After convergence the water molecule was refined as a rigid group. The 
 isotropic displacement parameters of these hydrogen atoms were fixed to be 
 1.5 times the equivalent one of the parent oxygen atom. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0141P)²+1.2876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4464 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.020(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11556
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0440
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.40928(2) 0.40719(2) 0.68261(2) 0.01067(3) Uani 1 1 d . . . . .
O1 O 0.3522(2) 0.45021(14) 0.78446(10) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.3961(3) 0.47310(17) 0.84173(14) 0.0136(6) Uani 1 1 d . . . . .
C2 C 0.3138(3) 0.47441(19) 0.89744(14) 0.0151(6) Uani 1 1 d . . . . .
O2 O 0.1929(2) 0.44504(14) 0.88475(10) 0.0182(5) Uani 1 1 d . . . . .
C7 C 0.1107(3) 0.4298(2) 0.94002(15) 0.0227(7) Uani 1 1 d . . . . .
H7A H 0.0892 0.4861 0.9617 0.027 Uiso 1 1 calc R U . . .
H7B H 0.1532 0.3911 0.9724 0.027 Uiso 1 1 calc R U . . .
C8 C -0.0075(3) 0.3864(2) 0.91411(18) 0.0296(8) Uani 1 1 d . . . . .
H8A H -0.0502 0.4262 0.8834 0.044 Uiso 1 1 calc R U . . .
H8B H -0.0649 0.3730 0.9506 0.044 Uiso 1 1 calc R U . . .
H8C H 0.0155 0.3318 0.8915 0.044 Uiso 1 1 calc R U . . .
C3 C 0.3556(3) 0.5028(2) 0.95815(16) 0.0210(7) Uani 1 1 d . . . . .
H3A H 0.2982 0.5048 0.9941 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4828(3) 0.5285(2) 0.96663(16) 0.0238(7) Uani 1 1 d . . . . .
H4A H 0.5107 0.5498 1.0080 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5669(3) 0.5232(2) 0.91545(15) 0.0200(7) Uani 1 1 d . . . . .
H5 H 0.6536 0.5383 0.9221 0.024 Uiso 1 1 calc R U . . .
C6 C 0.5256(3) 0.49534(19) 0.85274(15) 0.0154(6) Uani 1 1 d . . . . .
C9 C 0.6214(3) 0.48862(18) 0.80193(14) 0.0151(6) Uani 1 1 d . . . . .
H9 H 0.7050 0.5066 0.8135 0.018 Uiso 1 1 calc R U . . .
N1 N 0.6056(2) 0.46108(15) 0.74295(11) 0.0136(5) Uani 1 1 d . . . . .
C10 C 0.7169(3) 0.4608(2) 0.69949(15) 0.0173(6) Uani 1 1 d . . . . .
H10A H 0.7929 0.4812 0.7237 0.021 Uiso 1 1 calc R U . . .
H10B H 0.7024 0.5011 0.6621 0.021 Uiso 1 1 calc R U . . .
C11 C 0.7383(3) 0.3673(2) 0.67442(17) 0.0219(7) Uani 1 1 d . . . . .
H11A H 0.8058 0.3677 0.6406 0.026 Uiso 1 1 calc R U . . .
H11B H 0.7670 0.3294 0.7110 0.026 Uiso 1 1 calc R U . . .
N2 N 0.6195(2) 0.33101(16) 0.64615(12) 0.0158(5) Uani 1 1 d . . . . .
H2 H 0.6258 0.3401 0.5977 0.019 Uiso 1 1 calc R U . . .
C12 C 0.6068(4) 0.23435(19) 0.65617(15) 0.0208(7) Uani 1 1 d . . . . .
H12A H 0.6878 0.2050 0.6446 0.025 Uiso 1 1 calc R U . . .
H12B H 0.5394 0.2110 0.6271 0.025 Uiso 1 1 calc R U . . .
C13 C 0.5736(3) 0.2144(2) 0.72722(15) 0.0226(7) Uani 1 1 d . . . . .
H13A H 0.5608 0.1503 0.7327 0.027 Uiso 1 1 calc R U . . .
H13B H 0.6447 0.2327 0.7560 0.027 Uiso 1 1 calc R U . . .
N3 N 0.4569(3) 0.26154(17) 0.74643(13) 0.0193(5) Uani 1 1 d . . . . .
H3 H 0.4708 0.2798 0.7930 0.023 Uiso 1 1 calc R U . . .
C14 C 0.3435(3) 0.2042(2) 0.74759(17) 0.0243(7) Uani 1 1 d . . . . .
H14A H 0.3539 0.1584 0.7816 0.029 Uiso 1 1 calc R U . . .
H14B H 0.3338 0.1746 0.7047 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2265(3) 0.2581(2) 0.76196(16) 0.0231(7) Uani 1 1 d . . . . .
H15A H 0.1518 0.2191 0.7668 0.028 Uiso 1 1 calc R U . . .
H15B H 0.2381 0.2910 0.8034 0.028 Uiso 1 1 calc R U . . .
N4 N 0.2060(2) 0.31985(17) 0.70762(12) 0.0162(5) Uani 1 1 d . . . . .
H4 H 0.1857 0.2840 0.6678 0.019 Uiso 1 1 calc R U . . .
C16 C 0.0980(3) 0.37943(19) 0.71878(15) 0.0201(6) Uani 1 1 d . . . . .
H16A H 0.1122 0.4147 0.7589 0.024 Uiso 1 1 calc R U . . .
H16B H 0.0186 0.3452 0.7243 0.024 Uiso 1 1 calc R U . . .
C17 C 0.0873(3) 0.4393(2) 0.65967(15) 0.0204(6) Uani 1 1 d . . . . .
H17A H 0.0711 0.4037 0.6199 0.025 Uiso 1 1 calc R U . . .
H17B H 0.0151 0.4803 0.6656 0.025 Uiso 1 1 calc R U . . .
N5 N 0.2060(2) 0.48953(16) 0.65161(12) 0.0148(5) Uani 1 1 d . . . . .
C18 C 0.1946(3) 0.5705(2) 0.63558(15) 0.0178(6) Uani 1 1 d . . . . .
H18 H 0.1101 0.5923 0.6325 0.021 Uiso 1 1 calc R U . . .
C19 C 0.2952(3) 0.6328(2) 0.62155(14) 0.0156(6) Uani 1 1 d . . . . .
C20 C 0.2600(3) 0.7217(2) 0.61272(15) 0.0200(6) Uani 1 1 d . . . . .
H20 H 0.1733 0.7379 0.6178 0.024 Uiso 1 1 calc R U . . .
C21 C 0.3472(3) 0.7849(2) 0.59708(16) 0.0224(7) Uani 1 1 d . . . . .
H21 H 0.3213 0.8444 0.5925 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4757(3) 0.7616(2) 0.58773(16) 0.0197(7) Uani 1 1 d . . . . .
H22 H 0.5364 0.8050 0.5758 0.024 Uiso 1 1 calc R U . . .
C23 C 0.5128(3) 0.6745(2) 0.59609(15) 0.0164(6) Uani 1 1 d . . . . .
O3 O 0.6348(2) 0.64386(14) 0.58893(11) 0.0198(5) Uani 1 1 d . . . . .
C25 C 0.7303(3) 0.7038(2) 0.56621(15) 0.0217(7) Uani 1 1 d . . . . .
H25A H 0.7345 0.7561 0.5950 0.026 Uiso 1 1 calc R U . . .
H25B H 0.7110 0.7234 0.5210 0.026 Uiso 1 1 calc R U . . .
C26 C 0.8543(3) 0.6541(2) 0.56798(18) 0.0283(8) Uani 1 1 d . . . . .
H26A H 0.8470 0.6008 0.5412 0.042 Uiso 1 1 calc R U . . .
H26B H 0.8741 0.6378 0.6133 0.042 Uiso 1 1 calc R U . . .
H26C H 0.9224 0.6914 0.5506 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4246(3) 0.60765(17) 0.61468(13) 0.0139(6) Uani 1 1 d . . . . .
O4 O 0.4650(2) 0.52712(13) 0.62318(11) 0.0166(4) Uani 1 1 d . . . . .
O5 O 0.3575(2) 0.32781(15) 0.58837(10) 0.0202(5) Uani 1 1 d . . . . .
C27 C 0.3937(3) 0.30215(19) 0.53235(14) 0.0167(6) Uani 1 1 d . . . . .
O6 O 0.4989(2) 0.32048(16) 0.50748(11) 0.0263(5) Uani 1 1 d . . . . .
C28 C 0.3021(3) 0.2442(2) 0.49511(17) 0.0274(8) Uani 1 1 d . . . . .
H28A H 0.2885 0.1895 0.5195 0.041 Uiso 1 1 calc R U . . .
H28B H 0.3376 0.2307 0.4519 0.041 Uiso 1 1 calc R U . . .
H28C H 0.2208 0.2750 0.4898 0.041 Uiso 1 1 calc R U . . .
O7 O 0.5343(3) 0.29501(18) 0.37499(12) 0.0362(7) Uani 1 1 d . . . . .
H1O7 H 0.5525 0.2946 0.4151 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4652(4) 0.3732(3) 0.3598(2) 0.0374(10) Uani 1 1 d . . . . .
H29A H 0.5178 0.4251 0.3710 0.045 Uiso 1 1 calc R U . . .
H29B H 0.3871 0.3754 0.3869 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4296(4) 0.3772(3) 0.28933(18) 0.0365(9) Uani 1 1 d . . . . .
H30A H 0.5063 0.3863 0.2628 0.055 Uiso 1 1 calc R U . . .
H30B H 0.3704 0.4261 0.2822 0.055 Uiso 1 1 calc R U . . .
H30C H 0.3889 0.3218 0.2765 0.055 Uiso 1 1 calc R U . . .
O8 O 0.6662(2) 0.46604(17) 0.52133(14) 0.0315(6) Uani 1 1 d G . . . .
H1O8 H 0.6110 0.4267 0.5158 0.047 Uiso 1 1 d G U . . .
H2O8 H 0.6317 0.5026 0.5466 0.047 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd O1 2.260(2) . ?
Gd O4 2.266(2) . ?
Gd O5 2.335(2) . ?
Gd N1 2.539(3) . ?
Gd N5 2.556(3) . ?
Gd N4 2.567(3) . ?
Gd N2 2.603(2) . ?
Gd N3 2.616(3) . ?
O1 C1 1.304(3) . ?
C1 C6 1.421(5) . ?
C1 C2 1.429(4) . ?
C2 O2 1.372(4) . ?
C2 C3 1.383(4) . ?
O2 C7 1.439(4) . ?
C7 C8 1.503(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.404(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.370(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.449(4) . ?
C9 N1 1.285(4) . ?
C9 H9 0.9500 . ?
N1 C10 1.468(4) . ?
C10 C11 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N2 1.482(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N2 C12 1.489(4) . ?
N2 H2 1.0000 . ?
C12 C13 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.473(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C14 1.477(4) . ?
N3 H3 1.0000 . ?
C14 C15 1.506(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N4 1.468(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N4 C16 1.470(4) . ?
N4 H4 1.0000 . ?
C16 C17 1.515(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N5 1.472(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N5 C18 1.279(4) . ?
C18 C19 1.449(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(4) . ?
C19 C24 1.420(4) . ?
C20 C21 1.365(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.408(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(4) . ?
C22 H22 0.9500 . ?
C23 O3 1.372(4) . ?
C23 C24 1.426(4) . ?
O3 C25 1.432(4) . ?
C25 C26 1.506(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 O4 1.307(3) . ?
O5 C27 1.266(3) . ?
C27 O6 1.249(4) . ?
C27 C28 1.509(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O7 C29 1.426(5) . ?
O7 H1O7 0.8400 . ?
C29 C30 1.488(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O8 H1O8 0.8401 . ?
O8 H2O8 0.8401 . ?

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 Gd O4 109.15(8) . . ?
O1 Gd O5 147.71(8) . . ?
O4 Gd O5 92.00(8) . . ?
O1 Gd N1 71.11(8) . . ?
O4 Gd N1 77.88(8) . . ?
O5 Gd N1 139.09(8) . . ?
O1 Gd N5 82.20(8) . . ?
O4 Gd N5 71.92(8) . . ?
O5 Gd N5 81.62(8) . . ?
N1 Gd N5 129.92(8) . . ?
O1 Gd N4 75.28(8) . . ?
O4 Gd N4 137.51(8) . . ?
O5 Gd N4 72.69(8) . . ?
N1 Gd N4 138.34(8) . . ?
N5 Gd N4 66.82(8) . . ?
O1 Gd N2 128.08(8) . . ?
O4 Gd N2 89.16(8) . . ?
O5 Gd N2 74.48(8) . . ?
N1 Gd N2 65.93(8) . . ?
N5 Gd N2 148.94(8) . . ?
N4 Gd N2 122.24(8) . . ?
O1 Gd N3 80.66(8) . . ?
O4 Gd N3 153.81(8) . . ?
O5 Gd N3 91.00(8) . . ?
N1 Gd N3 82.88(8) . . ?
N5 Gd N3 134.22(8) . . ?
N4 Gd N3 67.84(8) . . ?
N2 Gd N3 66.65(8) . . ?
C1 O1 Gd 143.9(2) . . ?
O1 C1 C6 123.0(3) . . ?
O1 C1 C2 120.2(3) . . ?
C6 C1 C2 116.8(3) . . ?
O2 C2 C3 124.4(3) . . ?
O2 C2 C1 114.0(3) . . ?
C3 C2 C1 121.7(3) . . ?
C2 O2 C7 117.4(2) . . ?
O2 C7 C8 106.9(3) . . ?
O2 C7 H7A 110.3 . . ?
C8 C7 H7A 110.3 . . ?
O2 C7 H7B 110.3 . . ?
C8 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C9 117.1(3) . . ?
C1 C6 C9 122.4(3) . . ?
N1 C9 C6 127.1(3) . . ?
N1 C9 H9 116.4 . . ?
C6 C9 H9 116.4 . . ?
C9 N1 C10 117.7(3) . . ?
C9 N1 Gd 131.6(2) . . ?
C10 N1 Gd 110.70(17) . . ?
N1 C10 C11 108.8(2) . . ?
N1 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N1 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C10 110.6(2) . . ?
N2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 N2 C12 112.9(2) . . ?
C11 N2 Gd 115.99(17) . . ?
C12 N2 Gd 108.87(19) . . ?
C11 N2 H2 106.1 . . ?
C12 N2 H2 106.1 . . ?
Gd N2 H2 106.1 . . ?
N2 C12 C13 110.3(2) . . ?
N2 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N2 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N3 C13 C12 110.4(3) . . ?
N3 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 N3 C14 113.0(3) . . ?
C13 N3 Gd 115.97(18) . . ?
C14 N3 Gd 110.63(19) . . ?
C13 N3 H3 105.4 . . ?
C14 N3 H3 105.4 . . ?
Gd N3 H3 105.4 . . ?
N3 C14 C15 110.0(3) . . ?
N3 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N3 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N4 C15 C14 108.7(3) . . ?
N4 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 N4 C16 113.0(2) . . ?
C15 N4 Gd 110.96(19) . . ?
C16 N4 Gd 110.81(17) . . ?
C15 N4 H4 107.3 . . ?
C16 N4 H4 107.3 . . ?
Gd N4 H4 107.3 . . ?
N4 C16 C17 107.7(3) . . ?
N4 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
N4 C16 H16B 110.2 . . ?
C17 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
N5 C17 C16 109.8(3) . . ?
N5 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N5 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 N5 C17 116.6(3) . . ?
C18 N5 Gd 127.8(2) . . ?
C17 N5 Gd 115.28(18) . . ?
N5 C18 C19 127.7(3) . . ?
N5 C18 H18 116.2 . . ?
C19 C18 H18 116.2 . . ?
C20 C19 C24 119.8(3) . . ?
C20 C19 C18 117.4(3) . . ?
C24 C19 C18 122.9(3) . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 119.9(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
O3 C23 C22 124.9(3) . . ?
O3 C23 C24 113.3(2) . . ?
C22 C23 C24 121.8(3) . . ?
C23 O3 C25 118.3(2) . . ?
O3 C25 C26 106.3(3) . . ?
O3 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O3 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C24 C19 123.4(3) . . ?
O4 C24 C23 119.4(3) . . ?
C19 C24 C23 117.2(3) . . ?
C24 O4 Gd 137.74(19) . . ?
C27 O5 Gd 146.4(2) . . ?
O6 C27 O5 124.4(3) . . ?
O6 C27 C28 119.4(3) . . ?
O5 C27 C28 116.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O7 H1O7 109.5 . . ?
O7 C29 C30 111.8(3) . . ?
O7 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
O7 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H1O8 O8 H2O8 104.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd O1 C1 C6 14.0(5) . . . . ?
Gd O1 C1 C2 -164.2(2) . . . . ?
O1 C1 C2 O2 3.7(4) . . . . ?
C6 C1 C2 O2 -174.6(2) . . . . ?
O1 C1 C2 C3 -176.6(3) . . . . ?
C6 C1 C2 C3 5.1(4) . . . . ?
C3 C2 O2 C7 -10.2(4) . . . . ?
C1 C2 O2 C7 169.5(2) . . . . ?
C2 O2 C7 C8 -172.1(3) . . . . ?
O2 C2 C3 C4 177.6(3) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C3 C4 C5 C6 2.8(5) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
C4 C5 C6 C9 -177.9(3) . . . . ?
O1 C1 C6 C5 177.4(3) . . . . ?
C2 C1 C6 C5 -4.2(4) . . . . ?
O1 C1 C6 C9 -4.3(4) . . . . ?
C2 C1 C6 C9 174.1(3) . . . . ?
C5 C6 C9 N1 176.6(3) . . . . ?
C1 C6 C9 N1 -1.8(5) . . . . ?
C6 C9 N1 C10 179.5(3) . . . . ?
C6 C9 N1 Gd 1.0(4) . . . . ?
C9 N1 C10 C11 122.3(3) . . . . ?
Gd N1 C10 C11 -58.9(3) . . . . ?
N1 C10 C11 N2 51.7(3) . . . . ?
C10 C11 N2 C12 -146.8(3) . . . . ?
C10 C11 N2 Gd -20.2(3) . . . . ?
C11 N2 C12 C13 74.0(4) . . . . ?
Gd N2 C12 C13 -56.4(3) . . . . ?
N2 C12 C13 N3 56.2(4) . . . . ?
C12 C13 N3 C14 102.2(3) . . . . ?
C12 C13 N3 Gd -27.0(3) . . . . ?
C13 N3 C14 C15 -175.2(3) . . . . ?
Gd N3 C14 C15 -43.3(3) . . . . ?
N3 C14 C15 N4 64.8(3) . . . . ?
C14 C15 N4 C16 -176.6(3) . . . . ?
C14 C15 N4 Gd -51.4(3) . . . . ?
C15 N4 C16 C17 179.9(3) . . . . ?
Gd N4 C16 C17 54.7(3) . . . . ?
N4 C16 C17 N5 -59.5(3) . . . . ?
C16 C17 N5 C18 -139.2(3) . . . . ?
C16 C17 N5 Gd 35.0(3) . . . . ?
C17 N5 C18 C19 -176.7(3) . . . . ?
Gd N5 C18 C19 9.9(5) . . . . ?
N5 C18 C19 C20 -172.4(3) . . . . ?
N5 C18 C19 C24 9.4(5) . . . . ?
C24 C19 C20 C21 0.5(5) . . . . ?
C18 C19 C20 C21 -177.7(3) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C20 C21 C22 C23 -1.5(5) . . . . ?
C21 C22 C23 O3 -179.4(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 O3 C25 -5.2(5) . . . . ?
C24 C23 O3 C25 176.0(2) . . . . ?
C23 O3 C25 C26 176.0(3) . . . . ?
C20 C19 C24 O4 178.8(3) . . . . ?
C18 C19 C24 O4 -3.1(4) . . . . ?
C20 C19 C24 C23 -2.6(4) . . . . ?
C18 C19 C24 C23 175.5(3) . . . . ?
O3 C23 C24 O4 0.3(4) . . . . ?
C22 C23 C24 O4 -178.6(3) . . . . ?
O3 C23 C24 C19 -178.4(3) . . . . ?
C22 C23 C24 C19 2.8(4) . . . . ?
C19 C24 O4 Gd -29.0(4) . . . . ?
C23 C24 O4 Gd 152.5(2) . . . . ?
Gd O5 C27 O6 -0.7(6) . . . . ?
Gd O5 C27 C28 178.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O6 1.00 2.29 3.105(3) 137.5 .
N4 H4 O7 1.00 2.18 3.024(3) 141.4 3_456
O7 H1O7 O6 0.84 2.01 2.757(3) 148.1 .
O8 H1O8 O6 0.84 2.01 2.840(4) 171.5 .
O8 H2O8 O3 0.84 2.31 3.052(3) 146.7 .
O8 H2O8 O4 0.84 2.38 3.107(3) 145.6 .

_refine_diff_density_max         0.859
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.102

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_mor1301_4
_database_code_depnum_ccdc_archive 'CCDC 1916226'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 Er F3 N5 O6'
_chemical_formula_sum            'C28 H37 Er F3 N5 O6'
_chemical_formula_weight         763.88

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.9038(2)
_cell_length_b                   16.5260(2)
_cell_length_c                   14.9360(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.172(2)
_cell_angle_gamma                90
_cell_volume                     3059.04(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    21985
_cell_measurement_theta_min      3.0920
_cell_measurement_theta_max      29.9790

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    2.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            49974
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.840
_diffrn_reflns_theta_max         30.043
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8946
_reflns_number_gt                7793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
J. Appl. Cryst. 39, 453-457.)
;
_computing_publication_material  
;
ciftab (Sheldrick, G.M. (1997). Acta Cryst. A64, 112-122.)
;

_refine_special_details          
; 
 The structure of the corresponding Ho complex was used as starting model for 
 the refinement of this dataset. 
 C17 and N4 show bond distances to the minor disorder part which suggest that 
 they should be split as well. An attempt to refine that failed: The position 
 of the minor occupied positions C14B and N4B did not converge, supposedly 
 because they were to close to the major positions. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0157P)²+3.9186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8946
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0541
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.77556(2) 0.83072(2) 0.14637(2) 0.02558(3) Uani 1 1 d . . . . .
O1 O 0.84762(14) 0.88934(11) 0.04810(11) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.8263(2) 0.91390(14) -0.03827(16) 0.0295(5) Uani 1 1 d . . . . .
C2 C 0.9123(2) 0.92255(15) -0.08076(17) 0.0322(5) Uani 1 1 d . . . . .
O2 O 1.01056(15) 0.89913(12) -0.02496(12) 0.0372(4) Uani 1 1 d . . . . .
C7 C 1.1000(2) 0.90044(19) -0.0636(2) 0.0435(7) Uani 1 1 d . . . . .
H7A H 1.1172 0.9568 -0.0771 0.052 Uiso 1 1 calc R U . . .
H7B H 1.0832 0.8691 -0.1224 0.052 Uiso 1 1 calc R U . . .
C8 C 1.1933(3) 0.8634(3) 0.0072(3) 0.0633(10) Uani 1 1 d . . . . .
H8A H 1.2053 0.8923 0.0665 0.095 Uiso 1 1 calc R U . . .
H8B H 1.2582 0.8672 -0.0144 0.095 Uiso 1 1 calc R U . . .
H8C H 1.1777 0.8064 0.0160 0.095 Uiso 1 1 calc R U . . .
C3 C 0.8926(3) 0.94988(16) -0.17162(18) 0.0384(6) Uani 1 1 d . . . . .
H3 H 0.9508 0.9558 -0.1985 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7874(3) 0.96885(17) -0.22413(19) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.7745 0.9879 -0.2863 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7035(3) 0.96000(17) -0.18581(18) 0.0413(6) Uani 1 1 d . . . . .
H5 H 0.6323 0.9729 -0.2217 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7214(2) 0.93179(15) -0.09308(17) 0.0336(5) Uani 1 1 d . . . . .
C9 C 0.6271(2) 0.91903(17) -0.06034(18) 0.0370(6) Uani 1 1 d . . . . .
H9 H 0.5601 0.9359 -0.1011 0.044 Uiso 1 1 calc R U . . .
N1 N 0.62315(18) 0.88759(14) 0.01718(15) 0.0348(5) Uani 1 1 d . . . . .
C10 C 0.5143(2) 0.8803(2) 0.0295(2) 0.0515(8) Uani 1 1 d . . . . .
H10A H 0.4611 0.8731 -0.0321 0.062 Uiso 0.722(9) 1 calc R U P A 1
H10B H 0.4960 0.9307 0.0576 0.062 Uiso 0.722(9) 1 calc R U P A 1
H10C H 0.4740 0.9310 0.0083 0.062 Uiso 0.278(9) 1 calc R U P A 2
H10D H 0.4756 0.8358 -0.0103 0.062 Uiso 0.278(9) 1 calc R U P A 2
C11A C 0.5076(3) 0.8101(3) 0.0909(3) 0.0468(14) Uani 0.722(9) 1 d . . P A 1
H11A H 0.4364 0.8093 0.1038 0.056 Uiso 0.722(9) 1 calc R U P A 1
H11B H 0.5167 0.7587 0.0599 0.056 Uiso 0.722(9) 1 calc R U P A 1
N2A N 0.5938(4) 0.8193(3) 0.1779(3) 0.0321(9) Uani 0.722(9) 1 d . . P A 1
H1N2 H 0.5807 0.8720 0.2059 0.039 Uiso 0.722(9) 1 calc R U P A 1
C11B C 0.5152(9) 0.8646(7) 0.1265(8) 0.043(3) Uiso 0.278(9) 1 d . . P A 2
H11C H 0.4415 0.8504 0.1289 0.051 Uiso 0.278(9) 1 calc R U P A 2
H11D H 0.5379 0.9141 0.1642 0.051 Uiso 0.278(9) 1 calc R U P A 2
N2B N 0.5898(12) 0.7977(8) 0.1662(10) 0.033(3) Uiso 0.278(9) 1 d . . P A 2
H2B H 0.5645 0.7547 0.1180 0.040 Uiso 0.278(9) 1 calc R U P A 2
C12 C 0.5924(3) 0.7553(2) 0.2484(2) 0.0516(8) Uani 1 1 d . . . . .
H12A H 0.5257 0.7594 0.2686 0.062 Uiso 0.722(9) 1 calc R U P A 1
H12B H 0.5950 0.7009 0.2214 0.062 Uiso 0.722(9) 1 calc R U P A 1
H12C H 0.5870 0.6967 0.2339 0.062 Uiso 0.278(9) 1 calc R U P A 2
H12D H 0.5276 0.7704 0.2677 0.062 Uiso 0.278(9) 1 calc R U P A 2
C13 C 0.6874(3) 0.7682(2) 0.3277(2) 0.0499(8) Uani 1 1 d . . . . .
H13A H 0.6863 0.7294 0.3780 0.060 Uiso 1 1 calc R U . . .
H13B H 0.6855 0.8236 0.3523 0.060 Uiso 1 1 calc R U . . .
N3 N 0.78683(19) 0.75727(13) 0.29985(14) 0.0333(5) Uani 1 1 d . . . . .
H1N3 H 0.7914 0.6982 0.2868 0.040 Uiso 1 1 calc R U . . .
C14 C 0.8844(3) 0.7769(2) 0.3748(2) 0.0549(9) Uani 1 1 d . . . . .
H14A H 0.8689 0.7705 0.4357 0.066 Uiso 0.807(7) 1 calc R U P B 1
H14B H 0.9421 0.7380 0.3728 0.066 Uiso 0.807(7) 1 calc R U P B 1
H14C H 0.8629 0.8115 0.4207 0.066 Uiso 0.193(7) 1 calc R U P B 2
H14D H 0.9133 0.7259 0.4070 0.066 Uiso 0.193(7) 1 calc R U P B 2
C15A C 0.9230(3) 0.8590(2) 0.3677(2) 0.0382(9) Uani 0.807(7) 1 d . . P B 1
H15A H 0.9900 0.8687 0.4183 0.046 Uiso 0.807(7) 1 calc R U P B 1
H15B H 0.8681 0.8985 0.3745 0.046 Uiso 0.807(7) 1 calc R U P B 1
C15B C 0.9666(12) 0.8150(9) 0.3501(10) 0.038(4) Uiso 0.193(7) 1 d . . P B 2
H15C H 1.0140 0.7722 0.3370 0.046 Uiso 0.193(7) 1 calc R U P B 2
H15D H 1.0093 0.8446 0.4059 0.046 Uiso 0.193(7) 1 calc R U P B 2
N4 N 0.94504(19) 0.87035(14) 0.27394(16) 0.0381(5) Uani 1 1 d . . . . .
H1N4 H 0.9535 0.9300 0.2670 0.046 Uiso 0.807(7) 1 calc R U P B 1
H2N4 H 0.9441 0.9280 0.2940 0.046 Uiso 0.193(7) 1 calc R U P B 2
C16A C 1.0466(3) 0.8350(2) 0.2724(3) 0.0423(10) Uani 0.807(7) 1 d . . P B 1
H16A H 1.0705 0.7964 0.3248 0.051 Uiso 0.807(7) 1 calc R U P B 1
H16B H 1.1019 0.8780 0.2807 0.051 Uiso 0.807(7) 1 calc R U P B 1
C16B C 1.0390(10) 0.8524(8) 0.2192(10) 0.026(3) Uiso 0.193(7) 1 d . . P B 2
H16C H 1.0346 0.8961 0.1729 0.031 Uiso 0.193(7) 1 calc R U P B 2
H16D H 1.1104 0.8570 0.2656 0.031 Uiso 0.193(7) 1 calc R U P B 2
C17 C 1.0365(2) 0.7912(2) 0.1810(2) 0.0544(8) Uani 1 1 d . . . . .
H17A H 1.0384 0.8312 0.1321 0.065 Uiso 0.807(7) 1 calc R U P B 1
H17B H 1.0985 0.7541 0.1883 0.065 Uiso 0.807(7) 1 calc R U P B 1
H17C H 1.0914 0.7556 0.2219 0.065 Uiso 0.193(7) 1 calc R U P B 2
H17D H 1.0603 0.8015 0.1245 0.065 Uiso 0.193(7) 1 calc R U P B 2
N5 N 0.93436(17) 0.74421(14) 0.15134(14) 0.0345(5) Uani 1 1 d . . . . .
C18 C 0.9399(2) 0.67110(18) 0.12550(18) 0.0373(6) Uani 1 1 d . . . . .
H18 H 1.0101 0.6490 0.1354 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8504(2) 0.61834(16) 0.08273(17) 0.0341(5) Uani 1 1 d . . . . .
C20 C 0.8745(3) 0.53938(17) 0.0591(2) 0.0430(7) Uani 1 1 d . . . . .
H20 H 0.9471 0.5210 0.0779 0.052 Uiso 1 1 calc R U . . .
C21 C 0.7958(3) 0.48903(18) 0.0099(2) 0.0505(8) Uani 1 1 d . . . . .
H21 H 0.8135 0.4357 -0.0045 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6886(3) 0.51558(17) -0.0194(2) 0.0451(7) Uani 1 1 d . . . . .
H22 H 0.6341 0.4808 -0.0554 0.054 Uiso 1 1 calc R U . . .
C23 C 0.6618(2) 0.59238(17) 0.00376(18) 0.0367(6) Uani 1 1 d . . . . .
O3 O 0.55980(17) 0.62445(13) -0.02200(14) 0.0454(5) Uani 1 1 d . . . . .
C25 C 0.4815(3) 0.58865(19) -0.0988(2) 0.0482(7) Uani 1 1 d . . . . .
H25A H 0.4611 0.5343 -0.0817 0.058 Uiso 1 1 calc R U . . .
H25B H 0.5111 0.5831 -0.1530 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3851(3) 0.6437(2) -0.1223(3) 0.0618(9) Uani 1 1 d . . . . .
H26A H 0.3544 0.6464 -0.0692 0.093 Uiso 1 1 calc R U . . .
H26B H 0.3308 0.6227 -0.1770 0.093 Uiso 1 1 calc R U . . .
H26C H 0.4072 0.6980 -0.1360 0.093 Uiso 1 1 calc R U . . .
C24 C 0.7423(2) 0.64544(15) 0.05724(17) 0.0312(5) Uani 1 1 d . . . . .
O4 O 0.71389(15) 0.71761(11) 0.07733(12) 0.0341(4) Uani 1 1 d . . . . .
O5 O 0.73704(16) 0.95535(12) 0.21111(13) 0.0402(4) Uani 1 1 d . . . . .
C28 C 0.7034(3) 1.08878(18) 0.2523(2) 0.0468(7) Uani 1 1 d . . . . .
F3 F 0.6863(2) 1.13624(14) 0.17841(16) 0.0894(8) Uani 1 1 d . . . . .
O6A O 0.8738(2) 1.03777(17) 0.2716(2) 0.0487(8) Uani 0.763(3) 1 d . . P C 2
C27A C 0.7784(3) 1.0191(2) 0.2460(2) 0.0340(8) Uani 0.763(3) 1 d . . P C 2
F1A F 0.7366(3) 1.13416(16) 0.32729(19) 0.0602(8) Uani 0.763(3) 1 d . . P C 2
F2A F 0.6026(2) 1.06052(17) 0.2574(2) 0.0641(8) Uani 0.763(3) 1 d . . P C 2
O6B O 0.5851(6) 0.9914(5) 0.2260(5) 0.036(2) Uiso 0.237(3) 1 d . . P C 1
C27B C 0.6776(8) 1.0041(6) 0.2251(7) 0.026(2) Uiso 0.237(3) 1 d . . P C 1
F1B F 0.8203(11) 1.0931(8) 0.2985(9) 0.101(4) Uiso 0.237(3) 1 d . . P C 1
F2B F 0.6698(10) 1.1293(7) 0.3068(8) 0.075(3) Uiso 0.237(3) 1 d . . P C 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er O1 2.1721(17) . ?
Er O4 2.1757(18) . ?
Er O5 2.3858(19) . ?
Er N5 2.483(2) . ?
Er N1 2.522(2) . ?
Er N2A 2.525(4) . ?
Er N4 2.554(2) . ?
Er N2B 2.554(15) . ?
Er N3 2.562(2) . ?
O1 C1 1.307(3) . ?
C1 C6 1.404(4) . ?
C1 C2 1.431(3) . ?
C2 O2 1.365(3) . ?
C2 C3 1.385(3) . ?
O2 C7 1.428(3) . ?
C7 C8 1.495(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(4) . ?
C5 H5 0.9500 . ?
C6 C9 1.448(4) . ?
C9 N1 1.283(3) . ?
C9 H9 0.9500 . ?
N1 C10 1.472(4) . ?
C10 C11B 1.468(11) . ?
C10 C11A 1.496(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11A N2A 1.464(7) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
N2A C12 1.496(5) . ?
N2A H1N2 1.0000 . ?
C11B N2B 1.477(18) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
N2B C12 1.407(14) . ?
N2B H2B 1.0000 . ?
C12 C13 1.464(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 N3 1.466(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C14 1.469(4) . ?
N3 H1N3 1.0000 . ?
C14 C15B 1.368(15) . ?
C14 C15A 1.459(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C15A N4 1.516(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B N4 1.426(14) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
N4 C16A 1.441(4) . ?
N4 C16B 1.668(13) . ?
N4 H1N4 1.0000 . ?
N4 H2N4 1.0000 . ?
C16A C17 1.519(5) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16B C17 1.157(13) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17 N5 1.486(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
N5 C18 1.276(4) . ?
C18 C19 1.446(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(4) . ?
C19 C24 1.412(4) . ?
C20 C21 1.359(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(4) . ?
C22 H22 0.9500 . ?
C23 O3 1.371(3) . ?
C23 C24 1.423(4) . ?
O3 C25 1.429(3) . ?
C25 C26 1.502(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 O4 1.307(3) . ?
O5 C27B 1.171(10) . ?
O5 C27A 1.229(4) . ?
C28 F2B 1.223(11) . ?
C28 F1A 1.316(4) . ?
C28 F3 1.322(4) . ?
C28 F2A 1.404(4) . ?
C28 C27B 1.469(10) . ?
C28 F1B 1.475(14) . ?
C28 C27A 1.524(5) . ?
O6A C27A 1.223(4) . ?
O6B C27B 1.216(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Er O4 103.40(7) . . ?
O1 Er O5 93.76(7) . . ?
O4 Er O5 147.55(7) . . ?
O1 Er N5 76.81(7) . . ?
O4 Er N5 73.10(7) . . ?
O5 Er N5 138.45(7) . . ?
O1 Er N1 72.91(7) . . ?
O4 Er N1 81.56(7) . . ?
O5 Er N1 77.43(7) . . ?
N5 Er N1 134.32(7) . . ?
O1 Er N2A 138.96(11) . . ?
O4 Er N2A 77.77(13) . . ?
O5 Er N2A 71.31(13) . . ?
N5 Er N2A 138.88(12) . . ?
N1 Er N2A 66.65(12) . . ?
O1 Er N4 87.19(7) . . ?
O4 Er N4 134.28(7) . . ?
O5 Er N4 73.02(7) . . ?
N5 Er N4 66.24(8) . . ?
N1 Er N4 143.00(8) . . ?
N2A Er N4 121.80(13) . . ?
O1 Er N2B 140.0(3) . . ?
O4 Er N2B 68.9(3) . . ?
O5 Er N2B 80.2(3) . . ?
N5 Er N2B 131.8(3) . . ?
N1 Er N2B 67.1(3) . . ?
N4 Er N2B 127.2(3) . . ?
O1 Er N3 152.58(7) . . ?
O4 Er N3 86.51(7) . . ?
O5 Er N3 90.73(7) . . ?
N5 Er N3 81.94(7) . . ?
N1 Er N3 134.35(7) . . ?
N2A Er N3 67.78(12) . . ?
N4 Er N3 68.31(7) . . ?
N2B Er N3 67.4(3) . . ?
C1 O1 Er 142.53(17) . . ?
O1 C1 C6 123.0(2) . . ?
O1 C1 C2 119.5(2) . . ?
C6 C1 C2 117.5(2) . . ?
O2 C2 C3 125.3(2) . . ?
O2 C2 C1 113.8(2) . . ?
C3 C2 C1 120.9(3) . . ?
C2 O2 C7 117.8(2) . . ?
O2 C7 C8 106.8(2) . . ?
O2 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O2 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 C9 122.5(2) . . ?
C5 C6 C9 117.0(3) . . ?
N1 C9 C6 127.7(2) . . ?
N1 C9 H9 116.1 . . ?
C6 C9 H9 116.1 . . ?
C9 N1 C10 115.1(2) . . ?
C9 N1 Er 128.55(18) . . ?
C10 N1 Er 116.22(17) . . ?
C11B C10 N1 113.1(5) . . ?
N1 C10 C11A 111.1(3) . . ?
N1 C10 H10A 109.4 . . ?
C11A C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11A C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11B C10 H10C 109.0 . . ?
N1 C10 H10C 109.0 . . ?
C11B C10 H10D 109.0 . . ?
N1 C10 H10D 109.0 . . ?
H10C C10 H10D 107.8 . . ?
N2A C11A C10 107.7(4) . . ?
N2A C11A H11A 110.2 . . ?
C10 C11A H11A 110.2 . . ?
N2A C11A H11B 110.2 . . ?
C10 C11A H11B 110.2 . . ?
H11A C11A H11B 108.5 . . ?
C11A N2A C12 113.3(4) . . ?
C11A N2A Er 110.9(3) . . ?
C12 N2A Er 112.2(3) . . ?
C11A N2A H1N2 106.6 . . ?
C12 N2A H1N2 106.6 . . ?
Er N2A H1N2 106.6 . . ?
C10 C11B N2B 110.7(10) . . ?
C10 C11B H11C 109.5 . . ?
N2B C11B H11C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
N2B C11B H11D 109.5 . . ?
H11C C11B H11D 108.1 . . ?
C12 N2B C11B 125.3(11) . . ?
C12 N2B Er 114.4(8) . . ?
C11B N2B Er 108.8(8) . . ?
C12 N2B H2B 101.4 . . ?
C11B N2B H2B 101.4 . . ?
Er N2B H2B 101.4 . . ?
N2B C12 C13 116.4(6) . . ?
C13 C12 N2A 107.1(3) . . ?
C13 C12 H12A 110.3 . . ?
N2A C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
N2A C12 H12B 110.3 . . ?
H12A C12 H12B 108.5 . . ?
N2B C12 H12C 108.2 . . ?
C13 C12 H12C 108.2 . . ?
N2B C12 H12D 108.2 . . ?
C13 C12 H12D 108.2 . . ?
H12C C12 H12D 107.3 . . ?
C12 C13 N3 110.7(2) . . ?
C12 C13 H13A 109.5 . . ?
N3 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
C13 N3 C14 112.9(2) . . ?
C13 N3 Er 111.08(17) . . ?
C14 N3 Er 113.59(17) . . ?
C13 N3 H1N3 106.2 . . ?
C14 N3 H1N3 106.2 . . ?
Er N3 H1N3 106.2 . . ?
C15B C14 N3 117.4(7) . . ?
C15A C14 N3 112.8(3) . . ?
C15A C14 H14A 109.0 . . ?
N3 C14 H14A 109.0 . . ?
C15A C14 H14B 109.0 . . ?
N3 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C15B C14 H14C 108.0 . . ?
N3 C14 H14C 108.0 . . ?
C15B C14 H14D 108.0 . . ?
N3 C14 H14D 108.0 . . ?
H14C C14 H14D 107.2 . . ?
C14 C15A N4 109.8(3) . . ?
C14 C15A H15A 109.7 . . ?
N4 C15A H15A 109.7 . . ?
C14 C15A H15B 109.7 . . ?
N4 C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
C14 C15B N4 121.1(11) . . ?
C14 C15B H15C 107.0 . . ?
N4 C15B H15C 107.0 . . ?
C14 C15B H15D 107.0 . . ?
N4 C15B H15D 107.0 . . ?
H15C C15B H15D 106.8 . . ?
C16A N4 C15A 111.7(3) . . ?
C15B N4 C16B 105.7(8) . . ?
C15B N4 Er 111.5(6) . . ?
C16A N4 Er 118.6(2) . . ?
C15A N4 Er 108.39(18) . . ?
C16B N4 Er 100.2(5) . . ?
C16A N4 H1N4 105.8 . . ?
C15A N4 H1N4 105.8 . . ?
Er N4 H1N4 105.8 . . ?
C15B N4 H2N4 112.8 . . ?
C16B N4 H2N4 112.8 . . ?
Er N4 H2N4 112.8 . . ?
N4 C16A C17 110.9(3) . . ?
N4 C16A H16A 109.5 . . ?
C17 C16A H16A 109.5 . . ?
N4 C16A H16B 109.5 . . ?
C17 C16A H16B 109.5 . . ?
H16A C16A H16B 108.1 . . ?
C17 C16B N4 118.2(9) . . ?
C17 C16B H16C 107.8 . . ?
N4 C16B H16C 107.8 . . ?
C17 C16B H16D 107.8 . . ?
N4 C16B H16D 107.8 . . ?
H16C C16B H16D 107.1 . . ?
C16B C17 N5 120.3(7) . . ?
N5 C17 C16A 111.3(3) . . ?
N5 C17 H17A 109.4 . . ?
C16A C17 H17A 109.4 . . ?
N5 C17 H17B 109.4 . . ?
C16A C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C16B C17 H17C 107.3 . . ?
N5 C17 H17C 107.3 . . ?
C16B C17 H17D 107.3 . . ?
N5 C17 H17D 107.3 . . ?
H17C C17 H17D 106.9 . . ?
C18 N5 C17 117.7(3) . . ?
C18 N5 Er 130.62(19) . . ?
C17 N5 Er 111.35(19) . . ?
N5 C18 C19 126.8(2) . . ?
N5 C18 H18 116.6 . . ?
C19 C18 H18 116.6 . . ?
C20 C19 C24 119.8(3) . . ?
C20 C19 C18 117.7(3) . . ?
C24 C19 C18 122.3(2) . . ?
C21 C20 C19 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
O3 C23 C22 124.8(3) . . ?
O3 C23 C24 114.4(2) . . ?
C22 C23 C24 120.8(3) . . ?
C23 O3 C25 118.3(2) . . ?
O3 C25 C26 106.9(3) . . ?
O3 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
O3 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C24 C19 123.1(2) . . ?
O4 C24 C23 118.9(2) . . ?
C19 C24 C23 117.9(2) . . ?
C24 O4 Er 143.49(17) . . ?
C27B O5 Er 152.5(5) . . ?
C27A O5 Er 142.8(2) . . ?
F2B C28 F3 102.9(6) . . ?
F1A C28 F3 108.2(3) . . ?
F1A C28 F2A 103.3(3) . . ?
F3 C28 F2A 107.5(3) . . ?
F2B C28 C27B 127.6(7) . . ?
F3 C28 C27B 111.2(4) . . ?
F2B C28 F1B 99.7(8) . . ?
F3 C28 F1B 105.8(6) . . ?
C27B C28 F1B 107.4(7) . . ?
F1A C28 C27A 115.0(3) . . ?
F3 C28 C27A 111.0(3) . . ?
F2A C28 C27A 111.4(3) . . ?
O6A C27A O5 129.0(4) . . ?
O6A C27A C28 113.0(3) . . ?
O5 C27A C28 117.8(3) . . ?
O5 C27B O6B 125.2(9) . . ?
O5 C27B C28 126.5(8) . . ?
O6B C27B C28 108.0(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er O1 C1 C6 23.1(4) . . . . ?
Er O1 C1 C2 -156.1(2) . . . . ?
O1 C1 C2 O2 3.3(3) . . . . ?
C6 C1 C2 O2 -176.0(2) . . . . ?
O1 C1 C2 C3 -178.8(2) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
C3 C2 O2 C7 -1.9(4) . . . . ?
C1 C2 O2 C7 175.9(2) . . . . ?
C2 O2 C7 C8 -173.6(3) . . . . ?
O2 C2 C3 C4 177.0(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
O1 C1 C6 C5 178.6(2) . . . . ?
C2 C1 C6 C5 -2.1(4) . . . . ?
O1 C1 C6 C9 -4.5(4) . . . . ?
C2 C1 C6 C9 174.8(2) . . . . ?
C4 C5 C6 C1 1.2(4) . . . . ?
C4 C5 C6 C9 -175.9(3) . . . . ?
C1 C6 C9 N1 -3.6(4) . . . . ?
C5 C6 C9 N1 173.5(3) . . . . ?
C6 C9 N1 C10 -178.2(3) . . . . ?
C6 C9 N1 Er -1.6(4) . . . . ?
C9 N1 C10 C11B -164.9(6) . . . . ?
Er N1 C10 C11B 18.1(6) . . . . ?
C9 N1 C10 C11A 150.9(3) . . . . ?
Er N1 C10 C11A -26.2(4) . . . . ?
C11B C10 C11A N2A -47.3(7) . . . . ?
N1 C10 C11A N2A 54.0(5) . . . . ?
C10 C11A N2A C12 176.6(3) . . . . ?
C10 C11A N2A Er -56.1(4) . . . . ?
N1 C10 C11B N2B -48.9(11) . . . . ?
C11A C10 C11B N2B 47.1(8) . . . . ?
C10 C11B N2B C12 -164.9(9) . . . . ?
C10 C11B N2B Er 54.4(11) . . . . ?
C11B N2B C12 C13 -111.2(12) . . . . ?
Er N2B C12 C13 27.7(9) . . . . ?
C11B N2B C12 N2A -56(2) . . . . ?
Er N2B C12 N2A 83(3) . . . . ?
C11A N2A C12 N2B 46(3) . . . . ?
Er N2A C12 N2B -81(3) . . . . ?
C11A N2A C12 C13 175.4(4) . . . . ?
Er N2A C12 C13 48.7(4) . . . . ?
N2B C12 C13 N3 -50.4(7) . . . . ?
N2A C12 C13 N3 -63.4(4) . . . . ?
C12 C13 N3 C14 174.7(3) . . . . ?
C12 C13 N3 Er 45.8(3) . . . . ?
C13 N3 C14 C15B -142.1(8) . . . . ?
Er N3 C14 C15B -14.5(9) . . . . ?
C13 N3 C14 C15A -96.7(3) . . . . ?
Er N3 C14 C15A 30.9(4) . . . . ?
C15B C14 C15A N4 48.6(10) . . . . ?
N3 C14 C15A N4 -57.5(4) . . . . ?
C15A C14 C15B N4 -61.2(11) . . . . ?
N3 C14 C15B N4 32.7(15) . . . . ?
C14 C15B N4 C16A -148.2(13) . . . . ?
C14 C15B N4 C15A 60.8(11) . . . . ?
C14 C15B N4 C16B -140.3(11) . . . . ?
C14 C15B N4 Er -32.3(14) . . . . ?
C14 C15A N4 C15B -48.2(10) . . . . ?
C14 C15A N4 C16A -78.8(4) . . . . ?
C14 C15A N4 C16B -81.8(8) . . . . ?
C14 C15A N4 Er 53.7(3) . . . . ?
C15B N4 C16A C17 118.9(7) . . . . ?
C15A N4 C16A C17 138.3(3) . . . . ?
C16B N4 C16A C17 -45.5(9) . . . . ?
Er N4 C16A C17 11.2(4) . . . . ?
C15B N4 C16B C17 67.6(14) . . . . ?
C16A N4 C16B C17 83.4(13) . . . . ?
C15A N4 C16B C17 89.1(13) . . . . ?
Er N4 C16B C17 -48.4(12) . . . . ?
N4 C16B C17 N5 22.1(14) . . . . ?
N4 C16B C17 C16A -60.2(10) . . . . ?
N4 C16A C17 C16B 71.4(12) . . . . ?
N4 C16A C17 N5 -41.9(4) . . . . ?
C16B C17 N5 C18 -167.3(9) . . . . ?
C16A C17 N5 C18 -132.4(3) . . . . ?
C16B C17 N5 Er 18.6(9) . . . . ?
C16A C17 N5 Er 53.5(3) . . . . ?
C17 N5 C18 C19 -171.2(3) . . . . ?
Er N5 C18 C19 1.6(4) . . . . ?
N5 C18 C19 C20 179.7(3) . . . . ?
N5 C18 C19 C24 5.2(4) . . . . ?
C24 C19 C20 C21 1.7(4) . . . . ?
C18 C19 C20 C21 -173.0(3) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C23 -1.8(4) . . . . ?
C21 C22 C23 O3 179.4(3) . . . . ?
C21 C22 C23 C24 0.2(4) . . . . ?
C22 C23 O3 C25 -19.4(4) . . . . ?
C24 C23 O3 C25 159.8(2) . . . . ?
C23 O3 C25 C26 -170.2(3) . . . . ?
C20 C19 C24 O4 179.5(2) . . . . ?
C18 C19 C24 O4 -6.1(4) . . . . ?
C20 C19 C24 C23 -3.2(4) . . . . ?
C18 C19 C24 C23 171.2(2) . . . . ?
O3 C23 C24 O4 0.4(3) . . . . ?
C22 C23 C24 O4 179.7(2) . . . . ?
O3 C23 C24 C19 -177.0(2) . . . . ?
C22 C23 C24 C19 2.3(4) . . . . ?
C19 C24 O4 Er -0.9(4) . . . . ?
C23 C24 O4 Er -178.19(19) . . . . ?
C27B O5 C27A O6A 176.9(7) . . . . ?
Er O5 C27A O6A -10.3(6) . . . . ?
C27B O5 C27A C28 -8.8(6) . . . . ?
Er O5 C27A C28 164.0(2) . . . . ?
F2B C28 C27A O6A -74.3(12) . . . . ?
F1A C28 C27A O6A -40.4(4) . . . . ?
F3 C28 C27A O6A 82.7(4) . . . . ?
F2A C28 C27A O6A -157.5(3) . . . . ?
C27B C28 C27A O6A -176.6(6) . . . . ?
F1B C28 C27A O6A -13.5(6) . . . . ?
F2B C28 C27A O5 110.5(11) . . . . ?
F1A C28 C27A O5 144.4(3) . . . . ?
F3 C28 C27A O5 -92.5(4) . . . . ?
F2A C28 C27A O5 27.3(4) . . . . ?
C27B C28 C27A O5 8.2(5) . . . . ?
F1B C28 C27A O5 171.3(7) . . . . ?
C27A O5 C27B O6B -164.2(12) . . . . ?
Er O5 C27B O6B 25.2(18) . . . . ?
C27A O5 C27B C28 10.1(6) . . . . ?
Er O5 C27B C28 -160.5(4) . . . . ?
F2B C28 C27B O5 -142.4(10) . . . . ?
F1A C28 C27B O5 -91.1(11) . . . . ?
F3 C28 C27B O5 90.7(9) . . . . ?
F2A C28 C27B O5 -169.6(10) . . . . ?
F1B C28 C27B O5 -24.7(11) . . . . ?
C27A C28 C27B O5 -9.5(6) . . . . ?
F2B C28 C27B O6B 32.8(12) . . . . ?
F1A C28 C27B O6B 84.0(10) . . . . ?
F3 C28 C27B O6B -94.1(8) . . . . ?
F2A C28 C27B O6B 5.5(6) . . . . ?
F1B C28 C27B O6B 150.5(8) . . . . ?
C27A C28 C27B O6B 165.6(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2A H1N2 O6B 1.00 1.99 2.943(10) 157.5 .
N4 H2N4 O6A 1.00 2.01 2.913(4) 148.4 .

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.081

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_mor1276_2
_database_code_depnum_ccdc_archive 'CCDC 1916225'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 Er N5 O6, C2 H6 O, H2 O'
_chemical_formula_sum            'C30 H48 Er N5 O8'
_chemical_formula_weight         773.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.6073(3)
_cell_length_b                   15.3338(4)
_cell_length_c                   20.4350(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3323.76(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9294
_cell_measurement_theta_min      3.4010
_cell_measurement_theta_max      26.8500

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_F_000             1580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.187
_exptl_absorpt_coefficient_mu    2.579
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_T_max  0.073
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 The dataset was collected at room temperature without temperature control. 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            20346
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.768
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7128
_reflns_number_gt                6512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.753
_reflns_Friedel_fraction_max     0.941
_reflns_Friedel_fraction_full    0.982

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
J. Appl. Cryst. 39, 453-457.)
;
_computing_publication_material  
;
ciftab (Sheldrick, G.M. (1997). Acta Cryst. A64, 112-122.)
;

_refine_special_details          
; 
 The structure of the corresponding Gd complex was used as starting model for 
 the refinement of this dataset.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2582 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.024(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7128
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er 0.58579(3) 0.59386(2) 0.31626(2) 0.03853(11) Uani 1 1 d . . . . .
O1 O 0.6458(5) 0.5559(4) 0.2167(3) 0.0524(14) Uani 1 1 d . . . . .
C1 C 0.6052(8) 0.5322(5) 0.1592(4) 0.0445(18) Uani 1 1 d . . . . .
C2 C 0.6889(8) 0.5307(6) 0.1046(4) 0.0512(19) Uani 1 1 d . . . . .
O2 O 0.8070(6) 0.5615(4) 0.1185(3) 0.0627(16) Uani 1 1 d . . . . .
C7 C 0.8930(9) 0.5738(7) 0.0642(4) 0.070(3) Uani 1 1 d . . . . .
H7A H 0.8553 0.6113 0.0313 0.085 Uiso 1 1 calc R U . . .
H7B H 0.9132 0.5182 0.0441 0.085 Uiso 1 1 calc R U . . .
C8 C 1.0083(11) 0.6147(9) 0.0913(6) 0.096(4) Uani 1 1 d . . . . .
H8A H 1.0392 0.5802 0.1271 0.144 Uiso 1 1 calc R U . . .
H8B H 0.9887 0.6723 0.1066 0.144 Uiso 1 1 calc R U . . .
H8C H 1.0715 0.6181 0.0578 0.144 Uiso 1 1 calc R U . . .
C3 C 0.6489(9) 0.5010(7) 0.0448(4) 0.064(2) Uani 1 1 d . . . . .
H3A H 0.7059 0.4984 0.0103 0.076 Uiso 1 1 calc R U . . .
C4 C 0.5254(10) 0.4747(8) 0.0346(4) 0.076(3) Uani 1 1 d . . . . .
H4 H 0.5004 0.4539 -0.0062 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4399(9) 0.4796(7) 0.0855(4) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.3564 0.4635 0.0785 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4776(8) 0.5085(5) 0.1475(4) 0.0487(18) Uani 1 1 d . . . . .
C9 C 0.3829(6) 0.5147(5) 0.1975(4) 0.0464(18) Uani 1 1 d . . . . .
H9 H 0.3023 0.4967 0.1857 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3957(6) 0.5419(4) 0.2560(3) 0.0450(14) Uani 1 1 d . . . . .
C10 C 0.2852(7) 0.5385(6) 0.2992(4) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.2997 0.4966 0.3340 0.067 Uiso 1 1 calc R U . . .
H10B H 0.2118 0.5199 0.2746 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2624(8) 0.6271(7) 0.3280(5) 0.067(3) Uani 1 1 d . . . . .
H11A H 0.2302 0.6658 0.2943 0.080 Uiso 1 1 calc R U . . .
H11B H 0.1995 0.6229 0.3623 0.080 Uiso 1 1 calc R U . . .
N2 N 0.3787(6) 0.6634(5) 0.3551(3) 0.0513(16) Uani 1 1 d . . . . .
H1N2 H 0.3747 0.6531 0.4023 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3913(10) 0.7608(6) 0.3467(4) 0.065(3) Uani 1 1 d . . . . .
H12A H 0.3133 0.7891 0.3594 0.078 Uiso 1 1 calc R U . . .
H12B H 0.4582 0.7825 0.3747 0.078 Uiso 1 1 calc R U . . .
C13 C 0.4205(12) 0.7815(6) 0.2774(4) 0.069(2) Uani 1 1 d . . . . .
H13A H 0.3510 0.7631 0.2498 0.082 Uiso 1 1 calc R U . . .
H13B H 0.4306 0.8440 0.2725 0.082 Uiso 1 1 calc R U . . .
N3 N 0.5358(7) 0.7374(5) 0.2569(3) 0.0549(17) Uani 1 1 d . . . . .
H1N3 H 0.5218 0.7212 0.2111 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6465(10) 0.7965(7) 0.2561(5) 0.070(3) Uani 1 1 d . . . . .
H14A H 0.6553 0.8246 0.2984 0.084 Uiso 1 1 calc R U . . .
H14B H 0.6345 0.8415 0.2233 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7654(9) 0.7445(6) 0.2407(4) 0.063(2) Uani 1 1 d . . . . .
H15A H 0.7561 0.7144 0.1992 0.076 Uiso 1 1 calc R U . . .
H15B H 0.8375 0.7832 0.2378 0.076 Uiso 1 1 calc R U . . .
N4 N 0.7837(6) 0.6812(5) 0.2939(3) 0.0502(16) Uani 1 1 d . . . . .
H1N4 H 0.8018 0.7148 0.3336 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8917(7) 0.6246(7) 0.2825(4) 0.061(2) Uani 1 1 d . . . . .
H16A H 0.9679 0.6591 0.2788 0.073 Uiso 1 1 calc R U . . .
H16B H 0.8803 0.5923 0.2421 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9025(8) 0.5620(6) 0.3396(5) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.9718 0.5219 0.3323 0.076 Uiso 1 1 calc R U . . .
H17B H 0.9193 0.5943 0.3795 0.076 Uiso 1 1 calc R U . . .
N5 N 0.7841(5) 0.5131(5) 0.3464(3) 0.0487(15) Uani 1 1 d . . . . .
C18 C 0.7942(7) 0.4336(6) 0.3634(4) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.8760 0.4123 0.3672 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6937(7) 0.3720(5) 0.3778(4) 0.0464(18) Uani 1 1 d . . . . .
C20 C 0.7289(9) 0.2850(6) 0.3886(4) 0.063(2) Uani 1 1 d . . . . .
H20 H 0.8133 0.2694 0.3846 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6439(10) 0.2236(6) 0.4047(5) 0.065(2) Uani 1 1 d . . . . .
H21 H 0.6691 0.1661 0.4109 0.078 Uiso 1 1 calc R U . . .
C22 C 0.5165(11) 0.2472(6) 0.4119(4) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.4570 0.2053 0.4234 0.076 Uiso 1 1 calc R U . . .
C23 C 0.4801(8) 0.3325(6) 0.4021(4) 0.051(2) Uani 1 1 d . . . . .
O3 O 0.3579(5) 0.3625(4) 0.4079(3) 0.0598(15) Uani 1 1 d . . . . .
C25 C 0.2640(8) 0.3055(6) 0.4317(4) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.2829 0.2887 0.4764 0.078 Uiso 1 1 calc R U . . .
H25B H 0.2610 0.2531 0.4051 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1400(9) 0.3520(8) 0.4289(5) 0.080(3) Uani 1 1 d . . . . .
H26A H 0.1440 0.4039 0.4551 0.120 Uiso 1 1 calc R U . . .
H26B H 0.0748 0.3145 0.4454 0.120 Uiso 1 1 calc R U . . .
H26C H 0.1215 0.3675 0.3844 0.120 Uiso 1 1 calc R U . . .
C24 C 0.5679(7) 0.3974(5) 0.3830(3) 0.0429(15) Uani 1 1 d . . . . .
O4 O 0.5278(5) 0.4768(4) 0.3716(3) 0.0497(13) Uani 1 1 d . . . . .
O5 O 0.6365(5) 0.6670(4) 0.4101(3) 0.0588(15) Uani 1 1 d . . . . .
C27 C 0.6102(8) 0.6920(6) 0.4670(4) 0.053(2) Uani 1 1 d . . . . .
O6 O 0.5126(7) 0.6719(6) 0.4962(3) 0.082(2) Uani 1 1 d . . . . .
C28 C 0.7011(11) 0.7517(9) 0.4984(5) 0.096(4) Uani 1 1 d . . . . .
H28A H 0.7219 0.7980 0.4687 0.144 Uiso 1 1 calc R U . . .
H28B H 0.7762 0.7201 0.5096 0.144 Uiso 1 1 calc R U . . .
H28C H 0.6643 0.7758 0.5373 0.144 Uiso 1 1 calc R U . . .
O7 O 0.4682(13) 0.7053(8) 0.6256(4) 0.139(5) Uani 1 1 d . . . . .
H1O7 H 0.4894 0.7085 0.5871 0.208 Uiso 1 1 calc R U . . .
C29 C 0.499(3) 0.6274(12) 0.6492(8) 0.194(11) Uani 1 1 d . . . . .
H29A H 0.5471 0.5976 0.6156 0.232 Uiso 1 1 calc R U . . .
H29B H 0.4212 0.5949 0.6549 0.232 Uiso 1 1 calc R U . . .
C30 C 0.5679(17) 0.6206(12) 0.7086(8) 0.145(6) Uani 1 1 d . . . . .
H30A H 0.5132 0.6002 0.7428 0.218 Uiso 1 1 calc R U . . .
H30B H 0.6008 0.6769 0.7203 0.218 Uiso 1 1 calc R U . . .
H30C H 0.6363 0.5803 0.7030 0.218 Uiso 1 1 calc R U . . .
O8 O 0.3369(8) 0.5359(6) 0.4813(4) 0.090(2) Uani 1 1 d G . . . .
H1O8 H 0.3853 0.5794 0.4857 0.134 Uiso 1 1 d G U . . .
H2O8 H 0.3638 0.5099 0.4476 0.134 Uiso 1 1 d G U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er O4 2.210(5) . ?
Er O1 2.210(5) . ?
Er O5 2.286(5) . ?
Er N1 2.494(6) . ?
Er N5 2.517(6) . ?
Er N4 2.531(6) . ?
Er N2 2.567(6) . ?
Er N3 2.569(7) . ?
O1 C1 1.304(8) . ?
C1 C6 1.421(12) . ?
C1 C2 1.425(11) . ?
C2 O2 1.369(10) . ?
C2 C3 1.371(12) . ?
O2 C7 1.448(10) . ?
C7 C8 1.482(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C3 C4 1.386(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(11) . ?
C5 H5 0.9300 . ?
C6 C9 1.436(11) . ?
C9 N1 1.273(10) . ?
C9 H9 0.9300 . ?
N1 C10 1.469(10) . ?
C10 C11 1.501(13) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.462(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
N2 C12 1.509(12) . ?
N2 H1N2 0.9800 . ?
C12 C13 1.483(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N3 1.459(13) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
N3 C14 1.483(12) . ?
N3 H1N3 0.9800 . ?
C14 C15 1.524(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.471(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N4 C16 1.456(12) . ?
N4 H1N4 0.9800 . ?
C16 C17 1.515(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N5 1.469(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N5 C18 1.272(11) . ?
C18 C19 1.455(12) . ?
C18 H18 0.9300 . ?
C19 C24 1.394(11) . ?
C19 C20 1.402(13) . ?
C20 C21 1.344(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(12) . ?
C22 H22 0.9300 . ?
C23 O3 1.381(10) . ?
C23 C24 1.417(11) . ?
O3 C25 1.411(10) . ?
C25 C26 1.498(14) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C24 O4 1.310(9) . ?
O5 C27 1.255(9) . ?
C27 O6 1.233(10) . ?
C27 C28 1.476(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O7 C29 1.328(19) . ?
O7 H1O7 0.8200 . ?
C29 C30 1.42(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
O8 H1O8 0.8476 . ?
O8 H2O8 0.8452 . ?

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 Er O1 109.7(2) . . ?
O4 Er O5 92.0(2) . . ?
O1 Er O5 146.5(2) . . ?
O4 Er N1 76.6(2) . . ?
O1 Er N1 72.2(2) . . ?
O5 Er N1 139.6(2) . . ?
O4 Er N5 73.0(2) . . ?
O1 Er N5 81.6(2) . . ?
O5 Er N5 80.8(2) . . ?
N1 Er N5 129.7(2) . . ?
O4 Er N4 138.8(2) . . ?
O1 Er N4 74.6(2) . . ?
O5 Er N4 72.3(2) . . ?
N1 Er N4 138.62(19) . . ?
N5 Er N4 67.1(2) . . ?
O4 Er N2 86.7(2) . . ?
O1 Er N2 129.8(2) . . ?
O5 Er N2 74.8(2) . . ?
N1 Er N2 66.0(2) . . ?
N5 Er N2 147.6(2) . . ?
N4 Er N2 123.0(2) . . ?
O4 Er N3 151.7(2) . . ?
O1 Er N3 81.4(2) . . ?
O5 Er N3 91.4(2) . . ?
N1 Er N3 82.7(2) . . ?
N5 Er N3 135.2(2) . . ?
N4 Er N3 68.4(2) . . ?
N2 Er N3 67.2(2) . . ?
C1 O1 Er 143.9(5) . . ?
O1 C1 C6 122.4(7) . . ?
O1 C1 C2 120.2(7) . . ?
C6 C1 C2 117.3(7) . . ?
O2 C2 C3 125.6(7) . . ?
O2 C2 C1 113.8(7) . . ?
C3 C2 C1 120.6(8) . . ?
C2 O2 C7 117.6(7) . . ?
O2 C7 C8 106.7(8) . . ?
O2 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
O2 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 121.6(8) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C5 C4 C3 119.4(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.7(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.2(8) . . ?
C5 C6 C9 117.7(8) . . ?
C1 C6 C9 122.1(7) . . ?
N1 C9 C6 127.9(7) . . ?
N1 C9 H9 116.1 . . ?
C6 C9 H9 116.1 . . ?
C9 N1 C10 117.9(6) . . ?
C9 N1 Er 130.9(5) . . ?
C10 N1 Er 111.0(5) . . ?
N1 C10 C11 109.3(7) . . ?
N1 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
N1 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N2 C11 C10 110.9(6) . . ?
N2 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 N2 C12 114.1(7) . . ?
C11 N2 Er 116.5(5) . . ?
C12 N2 Er 107.5(5) . . ?
C11 N2 H1N2 106.0 . . ?
C12 N2 H1N2 106.0 . . ?
Er N2 H1N2 106.0 . . ?
C13 C12 N2 109.8(7) . . ?
C13 C12 H12A 109.7 . . ?
N2 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
N2 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
N3 C13 C12 110.5(8) . . ?
N3 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 N3 C14 112.6(8) . . ?
C13 N3 Er 115.7(5) . . ?
C14 N3 Er 111.4(5) . . ?
C13 N3 H1N3 105.4 . . ?
C14 N3 H1N3 105.4 . . ?
Er N3 H1N3 105.4 . . ?
N3 C14 C15 109.7(7) . . ?
N3 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
N3 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N4 C15 C14 107.5(7) . . ?
N4 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
N4 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C16 N4 C15 112.3(6) . . ?
C16 N4 Er 111.4(5) . . ?
C15 N4 Er 111.9(5) . . ?
C16 N4 H1N4 106.9 . . ?
C15 N4 H1N4 106.9 . . ?
Er N4 H1N4 106.9 . . ?
N4 C16 C17 108.3(7) . . ?
N4 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
N4 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N5 C17 C16 109.3(7) . . ?
N5 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
N5 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C18 N5 C17 116.3(7) . . ?
C18 N5 Er 127.5(5) . . ?
C17 N5 Er 116.1(6) . . ?
N5 C18 C19 128.0(7) . . ?
N5 C18 H18 116.0 . . ?
C19 C18 H18 116.0 . . ?
C24 C19 C20 120.6(8) . . ?
C24 C19 C18 122.4(7) . . ?
C20 C19 C18 117.0(7) . . ?
C21 C20 C19 121.7(9) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 119.4(9) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 O3 124.5(8) . . ?
C22 C23 C24 121.5(9) . . ?
O3 C23 C24 114.0(7) . . ?
C23 O3 C25 119.0(7) . . ?
O3 C25 C26 108.2(8) . . ?
O3 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O3 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C24 C19 123.8(7) . . ?
O4 C24 C23 119.2(7) . . ?
C19 C24 C23 117.0(7) . . ?
C24 O4 Er 139.1(5) . . ?
C27 O5 Er 151.0(5) . . ?
O6 C27 O5 123.9(8) . . ?
O6 C27 C28 119.5(8) . . ?
O5 C27 C28 116.6(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 O7 H1O7 109.5 . . ?
O7 C29 C30 120.0(17) . . ?
O7 C29 H29A 107.3 . . ?
C30 C29 H29A 107.3 . . ?
O7 C29 H29B 107.3 . . ?
C30 C29 H29B 107.3 . . ?
H29A C29 H29B 106.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H1O8 O8 H2O8 104.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Er O1 C1 C6 -11.4(14) . . . . ?
Er O1 C1 C2 167.5(7) . . . . ?
O1 C1 C2 O2 -4.4(11) . . . . ?
C6 C1 C2 O2 174.6(7) . . . . ?
O1 C1 C2 C3 176.1(8) . . . . ?
C6 C1 C2 C3 -4.9(13) . . . . ?
C3 C2 O2 C7 7.8(13) . . . . ?
C1 C2 O2 C7 -171.6(8) . . . . ?
C2 O2 C7 C8 174.9(8) . . . . ?
O2 C2 C3 C4 -176.9(10) . . . . ?
C1 C2 C3 C4 2.5(15) . . . . ?
C2 C3 C4 C5 0.9(17) . . . . ?
C3 C4 C5 C6 -1.8(17) . . . . ?
C4 C5 C6 C1 -0.8(15) . . . . ?
C4 C5 C6 C9 177.9(10) . . . . ?
O1 C1 C6 C5 -177.0(8) . . . . ?
C2 C1 C6 C5 4.0(12) . . . . ?
O1 C1 C6 C9 4.3(12) . . . . ?
C2 C1 C6 C9 -174.6(8) . . . . ?
C5 C6 C9 N1 -177.5(8) . . . . ?
C1 C6 C9 N1 1.2(13) . . . . ?
C6 C9 N1 C10 -177.3(8) . . . . ?
C6 C9 N1 Er -2.0(12) . . . . ?
C9 N1 C10 C11 -126.2(8) . . . . ?
Er N1 C10 C11 57.6(8) . . . . ?
N1 C10 C11 N2 -49.1(10) . . . . ?
C10 C11 N2 C12 144.3(8) . . . . ?
C10 C11 N2 Er 18.0(9) . . . . ?
C11 N2 C12 C13 -73.6(11) . . . . ?
Er N2 C12 C13 57.2(9) . . . . ?
N2 C12 C13 N3 -57.8(11) . . . . ?
C12 C13 N3 C14 -101.5(9) . . . . ?
C12 C13 N3 Er 28.3(10) . . . . ?
C13 N3 C14 C15 174.6(7) . . . . ?
Er N3 C14 C15 42.6(8) . . . . ?
N3 C14 C15 N4 -62.9(9) . . . . ?
C14 C15 N4 C16 177.0(7) . . . . ?
C14 C15 N4 Er 50.8(8) . . . . ?
C15 N4 C16 C17 -180.0(7) . . . . ?
Er N4 C16 C17 -53.5(8) . . . . ?
N4 C16 C17 N5 57.1(10) . . . . ?
C16 C17 N5 C18 143.2(8) . . . . ?
C16 C17 N5 Er -33.3(9) . . . . ?
C17 N5 C18 C19 175.6(8) . . . . ?
Er N5 C18 C19 -8.3(12) . . . . ?
N5 C18 C19 C24 -9.0(13) . . . . ?
N5 C18 C19 C20 173.1(8) . . . . ?
C24 C19 C20 C21 -0.5(13) . . . . ?
C18 C19 C20 C21 177.5(8) . . . . ?
C19 C20 C21 C22 -1.1(15) . . . . ?
C20 C21 C22 C23 0.5(15) . . . . ?
C21 C22 C23 O3 179.9(8) . . . . ?
C21 C22 C23 C24 1.7(13) . . . . ?
C22 C23 O3 C25 6.6(13) . . . . ?
C24 C23 O3 C25 -175.0(6) . . . . ?
C23 O3 C25 C26 -176.3(8) . . . . ?
C20 C19 C24 O4 -177.8(7) . . . . ?
C18 C19 C24 O4 4.4(12) . . . . ?
C20 C19 C24 C23 2.5(11) . . . . ?
C18 C19 C24 C23 -175.3(7) . . . . ?
C22 C23 C24 O4 177.2(8) . . . . ?
O3 C23 C24 O4 -1.3(10) . . . . ?
C22 C23 C24 C19 -3.1(11) . . . . ?
O3 C23 C24 C19 178.4(7) . . . . ?
C19 C24 O4 Er 23.5(12) . . . . ?
C23 C24 O4 Er -156.8(6) . . . . ?
Er O5 C27 O6 3.4(19) . . . . ?
Er O5 C27 C28 -174.3(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H1N2 O6 0.98 2.43 3.217(9) 137.1 .
N4 H1N4 O7 0.98 2.30 3.092(10) 136.8 4_566
O7 H1O7 O6 0.82 1.96 2.736(10) 158.3 .
O8 H1O8 O6 0.85 1.97 2.814(11) 174.0 .
O8 H2O8 O3 0.85 2.40 3.060(11) 135.2 .
O8 H2O8 O4 0.85 2.39 3.154(9) 151.2 .

_refine_diff_density_max         1.124
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.085

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_mor1214_3
_database_code_depnum_ccdc_archive 'CCDC 1916224'
loop_
_audit_author_name
_audit_author_address
'H. Mueller-Bunz'
;University College Dublin
Republic of Ireland
;
_audit_update_record             
;
2019-08-14 deposited with the CCDC.	2019-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H37 F3 Gd N5 O6'
_chemical_formula_sum            'C28 H37 F3 Gd N5 O6'
_chemical_formula_weight         753.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   12.7436(2)
_cell_length_b                   16.4518(3)
_cell_length_c                   14.9252(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.429(2)
_cell_angle_gamma                90
_cell_volume                     3016.37(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8498
_cell_measurement_theta_min      4.0760
_cell_measurement_theta_max      76.6470

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    14.816
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3196
_diffrn_reflns_number            17024
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.598
_diffrn_reflns_theta_max         76.982
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6293
_reflns_number_gt                5820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., Shields,
G. P., Taylor, R., Towler, M. & van de Streek, J. (2006).
J. Appl. Cryst. 39, 453-457.)
;
_computing_publication_material  
;
ciftab (Sheldrick, G.M. (1997). Acta Cryst. A64, 112-122.)
;

_refine_special_details          
; 
 The structure from the analogous Er complex was used as starting model 
 for this dataset. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0440P)²+5.2693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6293
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd Gd 0.77422(2) 0.83220(2) 0.14843(2) 0.01879(7) Uani 1 1 d . . . . .
O1 O 0.84564(19) 0.89373(16) 0.04644(16) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.8239(3) 0.9172(2) -0.0398(2) 0.0227(7) Uani 1 1 d . . . . .
C2 C 0.9104(3) 0.9260(2) -0.0836(3) 0.0242(7) Uani 1 1 d . . . . .
O2 O 1.0095(2) 0.90265(17) -0.02839(17) 0.0248(5) Uani 1 1 d . . . . .
C7 C 1.0991(3) 0.9015(3) -0.0695(3) 0.0280(8) Uani 1 1 d . . . . .
H7A H 1.1189 0.9575 -0.0831 0.034 Uiso 1 1 calc R U . . .
H7B H 1.0800 0.8701 -0.1282 0.034 Uiso 1 1 calc R U . . .
C8 C 1.1925(3) 0.8617(3) 0.0005(3) 0.0397(10) Uani 1 1 d . . . . .
H8A H 1.2092 0.8926 0.0587 0.060 Uiso 1 1 calc R U . . .
H8B H 1.2567 0.8605 -0.0240 0.060 Uiso 1 1 calc R U . . .
H8C H 1.1723 0.8059 0.0122 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8914(3) 0.9526(2) -0.1743(3) 0.0249(7) Uani 1 1 d . . . . .
H3 H 0.9502 0.9584 -0.2018 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7845(3) 0.9711(2) -0.2261(3) 0.0293(8) Uani 1 1 d . . . . .
H4 H 0.7714 0.9899 -0.2883 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6996(3) 0.9622(2) -0.1869(3) 0.0284(8) Uani 1 1 d . . . . .
H5 H 0.6279 0.9750 -0.2224 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7169(3) 0.9342(2) -0.0942(2) 0.0239(7) Uani 1 1 d . . . . .
C9 C 0.6221(3) 0.9201(2) -0.0606(3) 0.0266(8) Uani 1 1 d . . . . .
H9 H 0.5543 0.9360 -0.1012 0.032 Uiso 1 1 calc R U . . .
N1 N 0.6179(2) 0.8889(2) 0.0173(2) 0.0244(6) Uani 1 1 d . . . . .
C10 C 0.5081(3) 0.8800(3) 0.0305(3) 0.0339(9) Uani 1 1 d . . . . .
H10A H 0.4547 0.8731 -0.0308 0.041 Uiso 0.732(14) 1 calc R U P A 1
H10B H 0.4887 0.9299 0.0595 0.041 Uiso 0.732(14) 1 calc R U P A 1
H10C H 0.4690 0.8371 -0.0119 0.041 Uiso 0.268(14) 1 calc R U P A 2
H10D H 0.4679 0.9315 0.0126 0.041 Uiso 0.268(14) 1 calc R U P A 2
C11A C 0.5023(4) 0.8090(4) 0.0901(4) 0.0327(17) Uani 0.732(14) 1 d . . P A 1
H11A H 0.4294 0.8064 0.1017 0.039 Uiso 0.732(14) 1 calc R U P A 1
H11B H 0.5138 0.7583 0.0583 0.039 Uiso 0.732(14) 1 calc R U P A 1
N2A N 0.5860(4) 0.8166(5) 0.1785(4) 0.0231(12) Uani 0.732(14) 1 d . . P A 1
H1N2 H 0.5711 0.8691 0.2066 0.028 Uiso 0.732(14) 1 calc R U P A 1
C11B C 0.5065(11) 0.8585(9) 0.1295(10) 0.025(4) Uiso 0.268(14) 1 d . . P A 2
H11C H 0.5284 0.9065 0.1702 0.030 Uiso 0.268(14) 1 calc R U P A 2
H11D H 0.4318 0.8430 0.1306 0.030 Uiso 0.268(14) 1 calc R U P A 2
N2B N 0.5820(16) 0.7904(14) 0.1643(14) 0.032(5) Uiso 0.268(14) 1 d . . P A 2
H2N2 H 0.5577 0.7467 0.1167 0.039 Uiso 0.268(14) 1 calc R U P A 2
C12 C 0.5834(3) 0.7531(3) 0.2474(3) 0.0313(8) Uani 1 1 d . . . . .
H12A H 0.5886 0.6985 0.2211 0.038 Uiso 0.732(14) 1 calc R U P A 1
H12B H 0.5147 0.7562 0.2664 0.038 Uiso 0.732(14) 1 calc R U P A 1
H12C H 0.5780 0.6937 0.2364 0.038 Uiso 0.268(14) 1 calc R U P A 2
H12D H 0.5169 0.7700 0.2650 0.038 Uiso 0.268(14) 1 calc R U P A 2
C13 C 0.6798(3) 0.7685(3) 0.3298(3) 0.0335(9) Uani 1 1 d . . . . .
H13A H 0.6777 0.8251 0.3517 0.040 Uiso 1 1 calc R U . . .
H13B H 0.6769 0.7314 0.3814 0.040 Uiso 1 1 calc R U . . .
N3 N 0.7812(2) 0.7547(2) 0.3025(2) 0.0263(6) Uani 1 1 d . . . . .
H1N3 H 0.7832 0.6955 0.2881 0.032 Uiso 1 1 calc R U . . .
C14 C 0.8800(3) 0.7716(3) 0.3783(3) 0.0335(9) Uani 1 1 d . . . . .
H14A H 0.9378 0.7325 0.3748 0.040 Uiso 1 1 calc R U . . .
H14B H 0.8635 0.7641 0.4390 0.040 Uiso 1 1 calc R U . . .
C15 C 0.9200(3) 0.8563(3) 0.3721(3) 0.0321(8) Uani 1 1 d . . . . .
H15A H 0.9862 0.8659 0.4235 0.038 Uiso 1 1 calc R U . . .
H15B H 0.8637 0.8956 0.3785 0.038 Uiso 1 1 calc R U . . .
N4 N 0.9458(2) 0.8694(2) 0.2805(2) 0.0242(6) Uani 1 1 d . . . . .
H1N4 H 0.9564 0.9292 0.2754 0.029 Uiso 1 1 calc R U . . .
C16 C 1.0485(3) 0.8313(3) 0.2765(3) 0.0329(9) Uani 1 1 d . . . . .
H16A H 1.0683 0.7884 0.3245 0.039 Uiso 1 1 calc R U . . .
H16B H 1.1071 0.8726 0.2899 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0388(3) 0.7944(3) 0.1817(3) 0.0310(8) Uani 1 1 d . . . . .
H17A H 1.0374 0.8382 0.1360 0.037 Uiso 1 1 calc R U . . .
H17B H 1.1028 0.7595 0.1842 0.037 Uiso 1 1 calc R U . . .
N5 N 0.9384(2) 0.7456(2) 0.1521(2) 0.0243(6) Uani 1 1 d . . . . .
C18 C 0.9465(3) 0.6721(2) 0.1270(2) 0.0238(7) Uani 1 1 d . . . . .
H18 H 1.0181 0.6511 0.1369 0.029 Uiso 1 1 calc R U . . .
C19 C 0.8572(3) 0.6172(2) 0.0848(2) 0.0232(7) Uani 1 1 d . . . . .
C20 C 0.8841(3) 0.5381(2) 0.0620(3) 0.0268(8) Uani 1 1 d . . . . .
H20 H 0.9579 0.5208 0.0804 0.032 Uiso 1 1 calc R U . . .
C21 C 0.8055(3) 0.4858(3) 0.0136(3) 0.0303(8) Uani 1 1 d . . . . .
H21 H 0.8246 0.4324 -0.0003 0.036 Uiso 1 1 calc R U . . .
C22 C 0.6962(3) 0.5116(2) -0.0155(3) 0.0293(8) Uani 1 1 d . . . . .
H22 H 0.6420 0.4759 -0.0504 0.035 Uiso 1 1 calc R U . . .
C23 C 0.6674(3) 0.5882(3) 0.0064(2) 0.0257(7) Uani 1 1 d . . . . .
O3 O 0.5636(2) 0.61901(18) -0.01884(19) 0.0295(6) Uani 1 1 d . . . . .
C25 C 0.4878(3) 0.5839(3) -0.0975(3) 0.0312(8) Uani 1 1 d . . . . .
H25A H 0.4662 0.5289 -0.0822 0.037 Uiso 1 1 calc R U . . .
H25B H 0.5207 0.5794 -0.1504 0.037 Uiso 1 1 calc R U . . .
C26 C 0.3900(3) 0.6398(3) -0.1220(3) 0.0384(10) Uani 1 1 d . . . . .
H26A H 0.3568 0.6421 -0.0699 0.058 Uiso 1 1 calc R U . . .
H26B H 0.3367 0.6190 -0.1773 0.058 Uiso 1 1 calc R U . . .
H26C H 0.4131 0.6944 -0.1347 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7465(3) 0.6433(2) 0.0590(2) 0.0235(7) Uani 1 1 d . . . . .
O4 O 0.7157(2) 0.71471(16) 0.07833(18) 0.0251(5) Uani 1 1 d . . . . .
O5 O 0.7254(2) 0.95717(17) 0.21668(18) 0.0287(6) Uani 1 1 d . . . . .
O6 O 0.8683(2) 1.03966(19) 0.2725(2) 0.0340(6) Uani 1 1 d . . . . .
C28 C 0.6944(3) 1.0920(2) 0.2592(3) 0.0285(8) Uani 1 1 d . . . . .
C27 C 0.7709(3) 1.0223(3) 0.2496(3) 0.0263(8) Uani 1 1 d . . . . .
F1 F 0.7335(2) 1.13864(17) 0.33358(18) 0.0403(6) Uani 1 1 d . . . . .
F2 F 0.5957(2) 1.06662(18) 0.2650(2) 0.0424(6) Uani 1 1 d . . . . .
F3 F 0.6759(3) 1.14153(18) 0.18444(19) 0.0475(7) 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
Gd O1 2.215(2) . ?
Gd O4 2.230(3) . ?
Gd O5 2.447(3) . ?
Gd N5 2.520(3) . ?
Gd N1 2.567(3) . ?
Gd N2A 2.567(5) . ?
Gd N4 2.598(3) . ?
Gd N3 2.610(3) . ?
Gd N2B 2.615(19) . ?
O1 C1 1.301(4) . ?
C1 C6 1.417(5) . ?
C1 C2 1.431(5) . ?
C2 O2 1.366(4) . ?
C2 C3 1.382(5) . ?
O2 C7 1.433(4) . ?
C7 C8 1.508(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.409(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(5) . ?
C5 H5 0.9500 . ?
C6 C9 1.445(5) . ?
C9 N1 1.286(5) . ?
C9 H9 0.9500 . ?
N1 C10 1.472(5) . ?
C10 C11A 1.482(8) . ?
C10 C11B 1.524(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11A N2A 1.464(8) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
N2A C12 1.474(7) . ?
N2A H1N2 1.0000 . ?
C11B N2B 1.48(3) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
N2B C12 1.38(2) . ?
N2B H2N2 1.0000 . ?
C12 C13 1.511(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 N3 1.472(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N3 C14 1.478(5) . ?
N3 H1N3 1.0000 . ?
C14 C15 1.494(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N4 1.503(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N4 C16 1.467(5) . ?
N4 H1N4 1.0000 . ?
C16 C17 1.513(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 N5 1.475(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N5 C18 1.278(5) . ?
C18 C19 1.458(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(5) . ?
C19 C24 1.425(5) . ?
C20 C21 1.372(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 O3 1.373(5) . ?
C23 C24 1.425(5) . ?
O3 C25 1.428(4) . ?
C25 C26 1.514(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C24 O4 1.296(5) . ?
O5 C27 1.254(5) . ?
O6 C27 1.230(5) . ?
C28 F1 1.332(5) . ?
C28 F2 1.350(5) . ?
C28 F3 1.351(5) . ?
C28 C27 1.536(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Gd O4 102.76(10) . . ?
O1 Gd O5 95.66(10) . . ?
O4 Gd O5 146.45(9) . . ?
O1 Gd N5 77.47(10) . . ?
O4 Gd N5 72.06(10) . . ?
O5 Gd N5 140.13(10) . . ?
O1 Gd N1 71.80(10) . . ?
O4 Gd N1 82.10(10) . . ?
O5 Gd N1 77.33(9) . . ?
N5 Gd N1 133.90(10) . . ?
O1 Gd N2A 137.68(13) . . ?
O4 Gd N2A 77.5(2) . . ?
O5 Gd N2A 70.0(2) . . ?
N5 Gd N2A 138.45(18) . . ?
N1 Gd N2A 66.30(13) . . ?
O1 Gd N4 89.85(9) . . ?
O4 Gd N4 131.98(10) . . ?
O5 Gd N4 75.06(9) . . ?
N5 Gd N4 65.80(10) . . ?
N1 Gd N4 144.96(10) . . ?
N2A Gd N4 121.85(16) . . ?
O1 Gd N3 154.77(9) . . ?
O4 Gd N3 85.35(10) . . ?
O5 Gd N3 89.80(10) . . ?
N5 Gd N3 82.58(10) . . ?
N1 Gd N3 133.37(10) . . ?
N2A Gd N3 67.17(13) . . ?
N4 Gd N3 67.76(10) . . ?
O1 Gd N2B 138.5(4) . . ?
O4 Gd N2B 67.1(5) . . ?
O5 Gd N2B 80.5(5) . . ?
N5 Gd N2B 129.9(5) . . ?
N1 Gd N2B 67.0(5) . . ?
N4 Gd N2B 127.8(5) . . ?
N3 Gd N2B 66.7(4) . . ?
C1 O1 Gd 142.9(2) . . ?
O1 C1 C6 123.0(3) . . ?
O1 C1 C2 119.7(3) . . ?
C6 C1 C2 117.3(3) . . ?
O2 C2 C3 125.0(3) . . ?
O2 C2 C1 113.4(3) . . ?
C3 C2 C1 121.6(3) . . ?
C2 O2 C7 117.3(3) . . ?
O2 C7 C8 106.3(3) . . ?
O2 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
O2 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 C9 122.4(3) . . ?
C5 C6 C9 117.6(3) . . ?
N1 C9 C6 128.1(3) . . ?
N1 C9 H9 115.9 . . ?
C6 C9 H9 115.9 . . ?
C9 N1 C10 115.5(3) . . ?
C9 N1 Gd 128.6(2) . . ?
C10 N1 Gd 115.8(2) . . ?
N1 C10 C11A 111.1(3) . . ?
N1 C10 C11B 114.3(6) . . ?
N1 C10 H10A 109.4 . . ?
C11A C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11A C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N1 C10 H10C 108.7 . . ?
C11B C10 H10C 108.7 . . ?
N1 C10 H10D 108.7 . . ?
C11B C10 H10D 108.7 . . ?
H10C C10 H10D 107.6 . . ?
N2A C11A C10 109.5(5) . . ?
N2A C11A H11A 109.8 . . ?
C10 C11A H11A 109.8 . . ?
N2A C11A H11B 109.8 . . ?
C10 C11A H11B 109.8 . . ?
H11A C11A H11B 108.2 . . ?
C11A N2A C12 115.0(6) . . ?
C11A N2A Gd 110.0(4) . . ?
C12 N2A Gd 112.9(3) . . ?
C11A N2A H1N2 106.1 . . ?
C12 N2A H1N2 106.1 . . ?
Gd N2A H1N2 106.1 . . ?
N2B C11B C10 109.9(12) . . ?
N2B C11B H11C 109.7 . . ?
C10 C11B H11C 109.7 . . ?
N2B C11B H11D 109.7 . . ?
C10 C11B H11D 109.7 . . ?
H11C C11B H11D 108.2 . . ?
C12 N2B C11B 120.3(16) . . ?
C12 N2B Gd 114.2(11) . . ?
C11B N2B Gd 107.9(12) . . ?
C12 N2B H2N2 104.2 . . ?
C11B N2B H2N2 104.2 . . ?
Gd N2B H2N2 104.2 . . ?
N2B C12 C13 118.0(9) . . ?
N2A C12 C13 106.6(4) . . ?
N2A C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
N2A C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
N2B C12 H12C 107.8 . . ?
C13 C12 H12C 107.8 . . ?
N2B C12 H12D 107.8 . . ?
C13 C12 H12D 107.8 . . ?
H12C C12 H12D 107.1 . . ?
N3 C13 C12 109.5(3) . . ?
N3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
N3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C13 N3 C14 113.0(3) . . ?
C13 N3 Gd 110.0(2) . . ?
C14 N3 Gd 113.9(2) . . ?
C13 N3 H1N3 106.5 . . ?
C14 N3 H1N3 106.5 . . ?
Gd N3 H1N3 106.5 . . ?
N3 C14 C15 111.3(3) . . ?
N3 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
N3 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 N4 110.5(3) . . ?
C14 C15 H15A 109.5 . . ?
N4 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C16 N4 C15 112.9(3) . . ?
C16 N4 Gd 116.6(2) . . ?
C15 N4 Gd 108.2(2) . . ?
C16 N4 H1N4 106.1 . . ?
C15 N4 H1N4 106.1 . . ?
Gd N4 H1N4 106.1 . . ?
N4 C16 C17 110.9(3) . . ?
N4 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N5 C17 C16 110.3(3) . . ?
N5 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
N5 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C18 N5 C17 118.2(3) . . ?
C18 N5 Gd 131.3(3) . . ?
C17 N5 Gd 110.3(3) . . ?
N5 C18 C19 126.7(3) . . ?
N5 C18 H18 116.6 . . ?
C19 C18 H18 116.6 . . ?
C20 C19 C24 120.0(4) . . ?
C20 C19 C18 117.6(3) . . ?
C24 C19 C18 122.2(3) . . ?
C21 C20 C19 121.0(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
O3 C23 C22 124.8(4) . . ?
O3 C23 C24 113.9(3) . . ?
C22 C23 C24 121.3(4) . . ?
C23 O3 C25 117.9(3) . . ?
O3 C25 C26 106.6(3) . . ?
O3 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
O3 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C24 C19 123.3(3) . . ?
O4 C24 C23 119.2(3) . . ?
C19 C24 C23 117.5(3) . . ?
C24 O4 Gd 143.9(2) . . ?
C27 O5 Gd 137.6(3) . . ?
F1 C28 F2 105.9(3) . . ?
F1 C28 F3 106.5(3) . . ?
F2 C28 F3 106.2(3) . . ?
F1 C28 C27 113.7(3) . . ?
F2 C28 C27 113.6(3) . . ?
F3 C28 C27 110.4(3) . . ?
O6 C27 O5 129.4(4) . . ?
O6 C27 C28 114.7(4) . . ?
O5 C27 C28 115.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd O1 C1 C6 24.9(6) . . . . ?
Gd O1 C1 C2 -154.3(3) . . . . ?
O1 C1 C2 O2 3.9(5) . . . . ?
C6 C1 C2 O2 -175.4(3) . . . . ?
O1 C1 C2 C3 -178.5(3) . . . . ?
C6 C1 C2 C3 2.2(5) . . . . ?
C3 C2 O2 C7 -3.7(5) . . . . ?
C1 C2 O2 C7 173.9(3) . . . . ?
C2 O2 C7 C8 -171.4(3) . . . . ?
O2 C2 C3 C4 176.8(3) . . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
O1 C1 C6 C5 177.9(4) . . . . ?
C2 C1 C6 C5 -2.9(5) . . . . ?
O1 C1 C6 C9 -5.3(6) . . . . ?
C2 C1 C6 C9 174.0(4) . . . . ?
C4 C5 C6 C1 1.9(6) . . . . ?
C4 C5 C6 C9 -175.1(4) . . . . ?
C1 C6 C9 N1 -3.0(7) . . . . ?
C5 C6 C9 N1 173.9(4) . . . . ?
C6 C9 N1 C10 -178.1(4) . . . . ?
C6 C9 N1 Gd -2.2(6) . . . . ?
C9 N1 C10 C11A 149.3(4) . . . . ?
Gd N1 C10 C11A -27.1(5) . . . . ?
C9 N1 C10 C11B -168.7(7) . . . . ?
Gd N1 C10 C11B 14.8(8) . . . . ?
N1 C10 C11A N2A 55.4(6) . . . . ?
C11B C10 C11A N2A -47.5(9) . . . . ?
C10 C11A N2A C12 175.2(5) . . . . ?
C10 C11A N2A Gd -56.0(6) . . . . ?
N1 C10 C11B N2B -48.2(14) . . . . ?
C11A C10 C11B N2B 45.7(12) . . . . ?
C10 C11B N2B C12 -171.1(13) . . . . ?
C10 C11B N2B Gd 55.4(14) . . . . ?
C11B N2B C12 N2A -52(2) . . . . ?
Gd N2B C12 N2A 79(3) . . . . ?
C11B N2B C12 C13 -107.9(16) . . . . ?
Gd N2B C12 C13 22.8(15) . . . . ?
C11A N2A C12 N2B 46(3) . . . . ?
Gd N2A C12 N2B -81(3) . . . . ?
C11A N2A C12 C13 176.2(5) . . . . ?
Gd N2A C12 C13 48.8(5) . . . . ?
N2B C12 C13 N3 -50.0(12) . . . . ?
N2A C12 C13 N3 -66.2(5) . . . . ?
C12 C13 N3 C14 177.7(3) . . . . ?
C12 C13 N3 Gd 49.2(4) . . . . ?
C13 N3 C14 C15 -94.8(4) . . . . ?
Gd N3 C14 C15 31.7(4) . . . . ?
N3 C14 C15 N4 -59.1(5) . . . . ?
C14 C15 N4 C16 -76.0(4) . . . . ?
C14 C15 N4 Gd 54.7(4) . . . . ?
C15 N4 C16 C17 141.1(4) . . . . ?
Gd N4 C16 C17 14.8(4) . . . . ?
N4 C16 C17 N5 -47.5(5) . . . . ?
C16 C17 N5 C18 -126.9(4) . . . . ?
C16 C17 N5 Gd 58.0(4) . . . . ?
C17 N5 C18 C19 -171.8(3) . . . . ?
Gd N5 C18 C19 2.0(6) . . . . ?
N5 C18 C19 C20 179.8(4) . . . . ?
N5 C18 C19 C24 5.5(6) . . . . ?
C24 C19 C20 C21 1.1(5) . . . . ?
C18 C19 C20 C21 -173.3(3) . . . . ?
C19 C20 C21 C22 1.2(6) . . . . ?
C20 C21 C22 C23 -1.7(6) . . . . ?
C21 C22 C23 O3 179.8(4) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 O3 C25 -22.9(6) . . . . ?
C24 C23 O3 C25 157.0(3) . . . . ?
C23 O3 C25 C26 -168.1(3) . . . . ?
C20 C19 C24 O4 179.4(3) . . . . ?
C18 C19 C24 O4 -6.5(5) . . . . ?
C20 C19 C24 C23 -2.9(5) . . . . ?
C18 C19 C24 C23 171.3(3) . . . . ?
O3 C23 C24 O4 0.3(5) . . . . ?
C22 C23 C24 O4 -179.7(3) . . . . ?
O3 C23 C24 C19 -177.5(3) . . . . ?
C22 C23 C24 C19 2.4(5) . . . . ?
C19 C24 O4 Gd -1.3(6) . . . . ?
C23 C24 O4 Gd -179.0(3) . . . . ?
Gd O5 C27 O6 -13.6(7) . . . . ?
Gd O5 C27 C28 163.6(3) . . . . ?
F1 C28 C27 O6 -37.4(5) . . . . ?
F2 C28 C27 O6 -158.6(3) . . . . ?
F3 C28 C27 O6 82.3(4) . . . . ?
F1 C28 C27 O5 145.0(4) . . . . ?
F2 C28 C27 O5 23.8(5) . . . . ?
F3 C28 C27 O5 -95.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H1N4 O6 1.00 2.13 2.963(5) 139.5 .

_refine_diff_density_max         1.115
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.096

_shelxl_version_number           2014-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
