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

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

data_LIFM-17(Pr)
_database_code_depnum_ccdc_archive 'CCDC 1403408'
_audit_update_record             
;
2015-05-27 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   12.6863(5)
_cell_length_b                   19.0520(7)
_cell_length_c                   18.5676(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.8550(10)
_cell_angle_gamma                90
_cell_volume                     4485.43
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 1.2265(5) -0.4168(2) 0.5567(3)
C2 C 1.3312(4) -0.3984(2) 0.5419(3)
C3 C 1.3494(4) -0.3414(2) 0.4959(2)
C4 C 1.2641(4) -0.30199(19) 0.4692(2)
C5 C 1.1600(4) -0.3213(2) 0.4826(3)
C6 C 1.1407(4) -0.3808(2) 0.5254(3)
C7 C 1.2052(7) -0.4690(2) 0.6169(3)
H7A H 1.2548 -0.4590 0.6579
H7B H 1.1330 -0.4608 0.6336
C8 C 1.4232(5) -0.4395(3) 0.5737(3)
H8A H 1.4503 -0.4713 0.5372
H8B H 1.4000 -0.4668 0.6150
H8C H 1.4792 -0.4070 0.5896
C9 C 1.4624(4) -0.3212(3) 0.4794(3)
H9A H 1.5004 -0.3629 0.4633
H9B H 1.4976 -0.3023 0.5229
H9C H 1.4617 -0.2856 0.4413
C10 C 1.2827(5) -0.2342(2) 0.4278(2)
H10A H 1.3548 -0.2345 0.4090
H10B H 1.2320 -0.2312 0.3863
C11 C 1.0683(4) -0.2770(3) 0.4545(3)
H11A H 1.0442 -0.2464 0.4931
H11B H 1.0104 -0.3077 0.4381
H11C H 1.0911 -0.2482 0.4141
C12 C 1.0265(5) -0.4024(3) 0.5367(5)
H12A H 0.9918 -0.3665 0.5654
H12B H 1.0252 -0.4474 0.5622
H12C H 0.9893 -0.4071 0.4899
C13 C 1.2409(4) -0.5690(2) 0.5317(3)
H13 H 1.2496 -0.5360 0.4940
C14 C 1.2549(4) -0.6384(2) 0.5176(2)
H14 H 1.2733 -0.6529 0.4707
C15 C 1.2419(3) -0.68994(19) 0.5732(2)
C16 C 1.2133(3) -0.6625(2) 0.6416(2)
H16 H 1.2018 -0.6937 0.6804
C17 C 1.2025(4) -0.5927(2) 0.6516(2)
H17 H 1.1855 -0.5759 0.6980
C18 C 1.2372(4) -0.1098(2) 0.4468(2)
H18 H 1.2207 -0.1071 0.3966
C19 C 1.2275(3) -0.05096(19) 0.4877(2)
H19 H 1.2043 -0.0085 0.4656
C20 C 1.2516(3) -0.05219(18) 0.5631(2)
C21 C 1.2858(4) -0.1181(2) 0.5910(2)
H21 H 1.3019 -0.1227 0.6411
C22 C 1.2958(4) -0.1749(2) 0.5469(2)
H22 H 1.3217 -0.2177 0.5668
C23 C 1.5960(3) 0.1611(2) 0.2307(2)
C24 C 1.6602(3) 0.1087(2) 0.2014(2)
C25 C 1.7710(3) 0.1166(2) 0.2031(2)
C26 C 1.8155(3) 0.1765(2) 0.2366(2)
C27 C 1.7522(3) 0.2291(2) 0.2660(2)
C28 C 1.6421(3) 0.2221(2) 0.2620(2)
C29 C 1.4775(3) 0.1518(3) 0.2345(2)
H29A H 1.4418 0.1957 0.2190
H29B H 1.4542 0.1140 0.2011
C30 C 1.6134(4) 0.0424(2) 0.1669(3)
H30A H 1.6297 0.0413 0.1157
H30B H 1.5367 0.0425 0.1719
H30C H 1.6437 0.0010 0.1911
C31 C 1.8371(4) 0.0595(2) 0.1704(3)
H31A H 1.8114 0.0135 0.1857
H31B H 1.9109 0.0652 0.1867
H31C H 1.8319 0.0628 0.1177
C32 C 1.9352(3) 0.1861(2) 0.2394(2)
H32A H 1.9666 0.1549 0.2032
H32B H 1.9519 0.2351 0.2264
C33 C 1.7999(4) 0.2925(2) 0.3047(3)
H33A H 1.7699 0.3356 0.2837
H33B H 1.8765 0.2925 0.2995
H33C H 1.7839 0.2903 0.3560
C34 C 1.5748(4) 0.2792(2) 0.2940(2)
H34A H 1.5687 0.2709 0.3458
H34B H 1.5045 0.2786 0.2706
H34C H 1.6078 0.3250 0.2864
C35 C 1.3871(3) 0.1787(2) 0.3484(3)
H35 H 1.3620 0.2211 0.3270
C36 C 1.3631(3) 0.1643(2) 0.4172(2)
H36 H 1.3232 0.1974 0.4431
C37 C 1.3958(3) 0.1008(2) 0.4521(2)
C38 C 1.4580(4) 0.0551(2) 0.4090(2)
H38 H 1.4833 0.0120 0.4285
C39 C 1.4810(4) 0.0732(2) 0.3403(3)
H39 H 1.5229 0.0422 0.3133
C40 C 1.9628(4) 0.1093(2) 0.3465(2)
H40 H 1.9120 0.0780 0.3258
C41 C 2.0125(3) 0.0918(2) 0.4104(2)
H41 H 1.9961 0.0485 0.4328
C42 C 2.0890(3) 0.1377(2) 0.4442(2)
C43 C 2.1053(3) 0.2023(2) 0.4066(3)
H43 H 2.1527 0.2362 0.4268
C44 C 2.0546(3) 0.2160(2) 0.3429(3)
H44 H 2.0685 0.2589 0.3191
N1 N 1.2698(3) -0.17202(16) 0.47527(18)
N2 N 1.2152(4) -0.54528(17) 0.5974(2)
N3 N 1.4465(3) 0.13397(17) 0.3087(2)
N4 N 1.9842(3) 0.17023(17) 0.31179(19)
N5 N 1.4902(3) 0.12816(19) 0.6514(2)
N6 N 1.2633(3) 0.14994(19) 0.7733(2)
N7 N 1.0260(3) 0.13229(19) 0.6631(2)
O1 O 1.2412(2) -0.00013(14) 0.60511(15)
O2 O 1.2556(3) -0.75485(14) 0.56159(17)
O3 O 1.3717(2) 0.08549(15) 0.51616(16)
O4 O 2.1382(3) 0.12160(15) 0.50258(19)
O5 O 1.4278(2) 0.08119(15) 0.67335(17)
O6 O 1.4515(3) 0.18153(16) 0.62158(19)
O7 O 1.5868(3) 0.1204(2) 0.6588(3)
O8 O 1.2271(3) 0.09387(15) 0.74618(17)
O9 O 1.2945(3) 0.19693(14) 0.73028(16)
O10 O 1.2698(4) 0.1589(2) 0.83929(19)
O11 O 1.0843(3) 0.18572(16) 0.65885(19)
O12 O 1.0595(3) 0.07470(16) 0.64128(19)
O13 O 0.9365(3) 0.1373(2) 0.6889(2)
Pr1 Pr 1.25426(2) 0.12459(2) 0.60867(2)
O2 O 1.2556(3) 0.24515(14) 0.56159(17)
O4 O 1.1382(3) 0.12160(15) 0.50258(19)
Pr1 Pr 1.25426(2) -0.87541(2) 0.60867(2)
Pr1 Pr 2.25426(2) 0.12459(2) 0.60867(2)
O14 O 1.1485(6) -0.4979(4) 0.7954(5)
O15 O 1.3480(7) -0.4830(4) 0.7498(5)

#END
####################################################################### 
# 
# 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_LIFM-19Gd
_database_code_depnum_ccdc_archive 'CCDC 1407912'
_audit_update_record             
;
2015-06-21 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H48 Gd N6 O10'
_chemical_formula_weight         978.13

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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'

_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'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   19.4684(2)
_cell_length_b                   19.4684(2)
_cell_length_c                   12.3837(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4693.65(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    9.636
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_T_max  0.382
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7880
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.210
_diffrn_reflns_theta_max         65.238
_diffrn_reflns_theta_full        65.238
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_point_group_measured_fraction_full 0.861
_reflns_number_total             3465
_reflns_number_gt                3240
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.652
_reflns_Friedel_fraction_max     0.718
_reflns_Friedel_fraction_full    0.718

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0877P)²+57.5716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 1162 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3465
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1791
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_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
Gd1 Gd 1.0000 1.0000 0.0000 0.0216(4) Uani 1 4 d S T P . .
O3AA O 0.8855(5) 0.9857(5) 0.0350(8) 0.036(2) Uani 1 1 d . . . . .
Gd2 Gd 1.0000 0.5000 0.2500 0.0281(5) Uani 1 4 d S T P . .
O4AA O 0.8834(5) 0.5077(5) 0.2228(9) 0.039(3) Uani 1 1 d . . . . .
C3AA C 0.6616(10) 0.8539(11) -0.1393(17) 0.065(5) Uani 1 1 d . . . . .
H3AA H 0.6693 0.8555 -0.2183 0.078 Uiso 1 1 calc R U . . .
H3AB H 0.6198 0.8809 -0.1227 0.078 Uiso 1 1 calc R U . . .
C12 C 0.6427(8) 0.6377(9) -0.0384(15) 0.049(4) Uani 1 1 d . . . . .
C13 C 0.6557(11) 0.6565(11) -0.1442(14) 0.063(6) Uani 1 1 d . . . . .
C4AA C 0.6422(8) 0.5643(9) 0.0026(18) 0.057(4) Uani 1 1 d . . . . .
H4AA H 0.6385 0.5322 -0.0591 0.069 Uiso 1 1 calc R U . . .
H4AB H 0.6019 0.5571 0.0501 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6301(8) 0.7596(9) 0.0051(16) 0.054(4) Uani 1 1 d . . . . .
C16 C 0.6663(9) 0.7208(10) -0.1769(16) 0.055(4) Uani 1 1 d . . . . .
C18 C 0.6511(9) 0.7752(11) -0.1009(15) 0.054(5) Uani 1 1 d . . . . .
C19 C 0.6255(9) 0.6909(10) 0.0353(15) 0.054(4) Uani 1 1 d . . . . .
C30 C 0.6108(9) 0.6777(10) 0.1586(16) 0.055(4) Uani 1 1 d . . . . .
H30A H 0.5916 0.6315 0.1679 0.082 Uiso 1 1 calc R U . . .
H30B H 0.5780 0.7118 0.1852 0.082 Uiso 1 1 calc R U . . .
H30C H 0.6538 0.6814 0.1995 0.082 Uiso 1 1 calc R U . . .
C39 C 0.8268(8) 0.5576(10) 0.0753(18) 0.064(6) Uani 1 1 d . . . . .
H39 H 0.8690 0.5744 0.0473 0.077 Uiso 1 1 calc R U . . .
C41 C 0.8279(8) 0.5196(11) 0.1729(14) 0.054(4) Uani 1 1 d . . . . .
C42 C 0.7692(9) 0.5706(11) 0.021(2) 0.072(6) Uani 1 1 d . . . . .
H42 H 0.7703 0.5938 -0.0463 0.086 Uiso 1 1 calc R U . . .
N43 N 0.7081(7) 0.5496(8) 0.0655(14) 0.054(4) Uani 1 1 d . . . . .
N0AA N 1.0000 0.5000 0.4889(18) 0.041(4) Uani 1 2 d S T P . .
O2AA O 0.9453(5) 0.9904(5) -0.1855(9) 0.037(2) Uani 1 1 d . . . . .
O7 O 1.0534(5) 0.4897(6) 0.4335(9) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.7637(8) 0.5043(8) 0.2170(17) 0.051(5) Uani 1 1 d . . . . .
H9 H 0.7608 0.4879 0.2891 0.061 Uiso 1 1 calc R U . . .
C10 C 0.7667(7) 0.9796(10) 0.0127(17) 0.053(4) Uani 1 1 d . . . . .
H10 H 0.7594 1.0218 0.0493 0.063 Uiso 1 1 calc R U . . .
C11 C 0.8340(9) 0.9508(9) 0.0016(16) 0.054(4) Uani 1 1 d . . . . .
N12 N 0.7174(7) 0.8815(8) -0.0860(14) 0.059(4) Uani 1 1 d . . . . .
C14 C 0.8391(9) 0.8815(11) -0.0532(16) 0.061(5) Uani 1 1 d . . . . .
H14 H 0.8817 0.8579 -0.0579 0.073 Uiso 1 1 calc R U . . .
C1AA C 0.6696(13) 0.5978(11) -0.225(2) 0.076(6) Uani 1 1 d . . . . .
H1AA H 0.7193 0.5912 -0.2323 0.114 Uiso 1 1 calc R U . . .
H1AB H 0.6497 0.6095 -0.2950 0.114 Uiso 1 1 calc R U . . .
H1AC H 0.6486 0.5554 -0.1977 0.114 Uiso 1 1 calc R U . . .
C0AA C 0.6911(13) 0.7358(12) -0.2953(19) 0.079(6) Uani 1 1 d . . . . .
H0AA H 0.7154 0.6955 -0.3235 0.118 Uiso 1 1 calc R U . . .
H0AB H 0.7222 0.7754 -0.2950 0.118 Uiso 1 1 calc R U . . .
H0AC H 0.6513 0.7458 -0.3411 0.118 Uiso 1 1 calc R U . . .
O0AA O 1.0000 1.0000 -0.3372(11) 0.058(5) Uani 1 2 d S T P . .
O1AA O 1.0000 0.5000 0.583(2) 0.106(9) Uani 1 2 d S T P . .
N1AA N 1.0000 1.0000 -0.2376(17) 0.041(4) Uani 1 2 d S T P . .
C43 C 0.6106(8) 0.8187(10) 0.0868(17) 0.054(4) Uani 1 1 d . . . . .
H43A H 0.6297 0.8623 0.0613 0.080 Uiso 1 1 calc R U . . .
H43B H 0.6295 0.8079 0.1582 0.080 Uiso 1 1 calc R U . . .
H43C H 0.5605 0.8224 0.0917 0.080 Uiso 1 1 calc R U . . .
C45 C 0.7827(9) 0.8551(10) -0.0940(19) 0.065(6) Uani 1 1 d . . . . .
H45 H 0.7875 0.8134 -0.1331 0.078 Uiso 1 1 calc R U . . .
C2AA C 0.7043(8) 0.5127(9) 0.1570(14) 0.048(4) Uani 1 1 d . . . . .
H2AA H 0.6621 0.4931 0.1799 0.058 Uiso 1 1 calc R U . . .
C44 C 0.7142(10) 0.9441(10) -0.0313(17) 0.061(5) Uani 1 1 d . . . . .
H44 H 0.6699 0.9641 -0.0242 0.073 Uiso 1 1 calc R 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
Gd1 O3AA 2.288(9) . ?
Gd1 O3AA 2.288(9) 3_775 ?
Gd1 O3AA 2.288(9) 4_755 ?
Gd1 O3AA 2.288(9) 2_575 ?
Gd1 O2AA 2.539(11) 2_575 ?
Gd1 O2AA 2.539(11) 4_755 ?
Gd1 O2AA 2.539(11) 3_775 ?
Gd1 O2AA 2.539(11) . ?
Gd1 N1AA 2.94(2) 2_575 ?
Gd1 N1AA 2.94(2) . ?
O3AA C11 1.28(2) . ?
Gd2 O4AA 2.299(9) 6_565 ?
Gd2 O4AA 2.299(9) 8_645 ?
Gd2 O4AA 2.299(9) 3_765 ?
Gd2 O4AA 2.299(9) . ?
Gd2 O7 2.507(11) 6_565 ?
Gd2 O7 2.507(11) 3_765 ?
Gd2 O7 2.507(11) 8_645 ?
Gd2 O7 2.507(11) . ?
Gd2 N0AA 2.96(2) 6_565 ?
Gd2 N0AA 2.96(2) . ?
O4AA C41 1.267(18) . ?
C3AA N12 1.38(2) . ?
C3AA C18 1.62(3) . ?
C12 C13 1.38(3) . ?
C12 C19 1.42(3) . ?
C12 C4AA 1.52(3) . ?
C13 C16 1.33(3) . ?
C13 C1AA 1.54(3) . ?
C4AA N43 1.53(2) . ?
C15 C19 1.39(3) . ?
C15 C18 1.41(3) . ?
C15 C43 1.58(3) . ?
C16 C18 1.45(3) . ?
C16 C0AA 1.57(3) . ?
C19 C30 1.57(3) . ?
C39 C42 1.33(2) . ?
C39 C41 1.42(3) . ?
C41 C9 1.39(2) . ?
C42 N43 1.37(2) . ?
N43 C2AA 1.34(2) . ?
N0AA O1AA 1.17(3) . ?
N0AA O7 1.262(16) 3_765 ?
N0AA O7 1.262(16) . ?
O2AA N1AA 1.259(15) . ?
C9 C2AA 1.38(2) . ?
C10 C44 1.35(3) . ?
C10 C11 1.43(2) . ?
C11 C14 1.51(3) . ?
N12 C45 1.37(2) . ?
N12 C44 1.40(2) . ?
C14 C45 1.31(3) . ?
O0AA N1AA 1.23(3) . ?
N1AA O2AA 1.259(15) 3_775 ?

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
O3AA Gd1 O3AA 158.2(5) . 3_775 ?
O3AA Gd1 O3AA 92.05(10) . 4_755 ?
O3AA Gd1 O3AA 92.06(10) 3_775 4_755 ?
O3AA Gd1 O3AA 92.06(10) . 2_575 ?
O3AA Gd1 O3AA 92.06(10) 3_775 2_575 ?
O3AA Gd1 O3AA 158.2(5) 4_755 2_575 ?
O3AA Gd1 O2AA 78.9(3) . 2_575 ?
O3AA Gd1 O2AA 81.3(4) 3_775 2_575 ?
O3AA Gd1 O2AA 126.1(3) 4_755 2_575 ?
O3AA Gd1 O2AA 75.8(3) 2_575 2_575 ?
O3AA Gd1 O2AA 81.3(4) . 4_755 ?
O3AA Gd1 O2AA 78.9(3) 3_775 4_755 ?
O3AA Gd1 O2AA 75.8(3) 4_755 4_755 ?
O3AA Gd1 O2AA 126.1(3) 2_575 4_755 ?
O2AA Gd1 O2AA 50.4(5) 2_575 4_755 ?
O3AA Gd1 O2AA 126.1(3) . 3_775 ?
O3AA Gd1 O2AA 75.8(3) 3_775 3_775 ?
O3AA Gd1 O2AA 81.3(4) 4_755 3_775 ?
O3AA Gd1 O2AA 78.9(3) 2_575 3_775 ?
O2AA Gd1 O2AA 145.0(3) 2_575 3_775 ?
O2AA Gd1 O2AA 145.0(3) 4_755 3_775 ?
O3AA Gd1 O2AA 75.8(3) . . ?
O3AA Gd1 O2AA 126.1(3) 3_775 . ?
O3AA Gd1 O2AA 78.9(3) 4_755 . ?
O3AA Gd1 O2AA 81.3(4) 2_575 . ?
O2AA Gd1 O2AA 145.0(3) 2_575 . ?
O2AA Gd1 O2AA 145.0(3) 4_755 . ?
O2AA Gd1 O2AA 50.4(5) 3_775 . ?
O3AA Gd1 N1AA 79.1(3) . 2_575 ?
O3AA Gd1 N1AA 79.1(3) 3_775 2_575 ?
O3AA Gd1 N1AA 100.9(3) 4_755 2_575 ?
O3AA Gd1 N1AA 100.9(3) 2_575 2_575 ?
O2AA Gd1 N1AA 25.2(2) 2_575 2_575 ?
O2AA Gd1 N1AA 25.2(2) 4_755 2_575 ?
O2AA Gd1 N1AA 154.8(2) 3_775 2_575 ?
O2AA Gd1 N1AA 154.8(2) . 2_575 ?
O3AA Gd1 N1AA 100.9(3) . . ?
O3AA Gd1 N1AA 100.9(3) 3_775 . ?
O3AA Gd1 N1AA 79.1(3) 4_755 . ?
O3AA Gd1 N1AA 79.1(3) 2_575 . ?
O2AA Gd1 N1AA 154.8(2) 2_575 . ?
O2AA Gd1 N1AA 154.8(2) 4_755 . ?
O2AA Gd1 N1AA 25.2(2) 3_775 . ?
O2AA Gd1 N1AA 25.2(2) . . ?
N1AA Gd1 N1AA 180.0 2_575 . ?
C11 O3AA Gd1 140.0(11) . . ?
O4AA Gd2 O4AA 163.1(6) 6_565 8_645 ?
O4AA Gd2 O4AA 91.23(9) 6_565 3_765 ?
O4AA Gd2 O4AA 91.23(8) 8_645 3_765 ?
O4AA Gd2 O4AA 91.23(8) 6_565 . ?
O4AA Gd2 O4AA 91.23(9) 8_645 . ?
O4AA Gd2 O4AA 163.1(6) 3_765 . ?
O4AA Gd2 O7 123.2(4) 6_565 6_565 ?
O4AA Gd2 O7 73.6(4) 8_645 6_565 ?
O4AA Gd2 O7 85.3(4) 3_765 6_565 ?
O4AA Gd2 O7 79.4(4) . 6_565 ?
O4AA Gd2 O7 79.4(4) 6_565 3_765 ?
O4AA Gd2 O7 85.3(4) 8_645 3_765 ?
O4AA Gd2 O7 123.2(4) 3_765 3_765 ?
O4AA Gd2 O7 73.6(4) . 3_765 ?
O7 Gd2 O7 145.2(3) 6_565 3_765 ?
O4AA Gd2 O7 73.6(4) 6_565 8_645 ?
O4AA Gd2 O7 123.2(4) 8_645 8_645 ?
O4AA Gd2 O7 79.4(4) 3_765 8_645 ?
O4AA Gd2 O7 85.3(4) . 8_645 ?
O7 Gd2 O7 50.0(5) 6_565 8_645 ?
O7 Gd2 O7 145.2(3) 3_765 8_645 ?
O4AA Gd2 O7 85.3(4) 6_565 . ?
O4AA Gd2 O7 79.4(4) 8_645 . ?
O4AA Gd2 O7 73.6(4) 3_765 . ?
O4AA Gd2 O7 123.2(4) . . ?
O7 Gd2 O7 145.2(3) 6_565 . ?
O7 Gd2 O7 50.0(5) 3_765 . ?
O7 Gd2 O7 145.2(3) 8_645 . ?
O4AA Gd2 N0AA 98.4(3) 6_565 6_565 ?
O4AA Gd2 N0AA 98.4(3) 8_645 6_565 ?
O4AA Gd2 N0AA 81.6(3) 3_765 6_565 ?
O4AA Gd2 N0AA 81.6(3) . 6_565 ?
O7 Gd2 N0AA 25.0(2) 6_565 6_565 ?
O7 Gd2 N0AA 155.0(2) 3_765 6_565 ?
O7 Gd2 N0AA 25.0(2) 8_645 6_565 ?
O7 Gd2 N0AA 155.0(2) . 6_565 ?
O4AA Gd2 N0AA 81.6(3) 6_565 . ?
O4AA Gd2 N0AA 81.6(3) 8_645 . ?
O4AA Gd2 N0AA 98.4(3) 3_765 . ?
O4AA Gd2 N0AA 98.4(3) . . ?
O7 Gd2 N0AA 155.0(2) 6_565 . ?
O7 Gd2 N0AA 25.0(2) 3_765 . ?
O7 Gd2 N0AA 155.0(2) 8_645 . ?
O7 Gd2 N0AA 25.0(2) . . ?
N0AA Gd2 N0AA 180.0 6_565 . ?
C41 O4AA Gd2 157.9(11) . . ?
N12 C3AA C18 109.1(15) . . ?
C13 C12 C19 117.3(17) . . ?
C13 C12 C4AA 124.6(18) . . ?
C19 C12 C4AA 118.0(17) . . ?
C16 C13 C12 124(2) . . ?
C16 C13 C1AA 118.3(18) . . ?
C12 C13 C1AA 116.6(18) . . ?
C12 C4AA N43 110.0(13) . . ?
C19 C15 C18 118.5(19) . . ?
C19 C15 C43 120.8(17) . . ?
C18 C15 C43 120.7(17) . . ?
C13 C16 C18 117.3(19) . . ?
C13 C16 C0AA 120.4(18) . . ?
C18 C16 C0AA 122.3(17) . . ?
C15 C18 C16 120.5(18) . . ?
C15 C18 C3AA 121.0(18) . . ?
C16 C18 C3AA 118.4(16) . . ?
C15 C19 C12 120.8(18) . . ?
C15 C19 C30 115.5(17) . . ?
C12 C19 C30 123.1(17) . . ?
C42 C39 C41 122.7(17) . . ?
O4AA C41 C9 122.4(16) . . ?
O4AA C41 C39 121.5(15) . . ?
C9 C41 C39 115.6(15) . . ?
C39 C42 N43 118.2(19) . . ?
C2AA N43 C42 123.0(15) . . ?
C2AA N43 C4AA 118.9(14) . . ?
C42 N43 C4AA 117.9(16) . . ?
O1AA N0AA O7 123.0(10) . 3_765 ?
O1AA N0AA O7 123.0(10) . . ?
O7 N0AA O7 114(2) 3_765 . ?
O1AA N0AA Gd2 180.0 . . ?
O7 N0AA Gd2 57.0(10) 3_765 . ?
O7 N0AA Gd2 57.0(10) . . ?
N1AA O2AA Gd1 95.6(10) . . ?
N0AA O7 Gd2 98.0(10) . . ?
C2AA C9 C41 120.9(16) . . ?
C44 C10 C11 117.1(19) . . ?
O3AA C11 C10 118.5(16) . . ?
O3AA C11 C14 124.6(15) . . ?
C10 C11 C14 116.9(16) . . ?
C45 N12 C3AA 123.2(18) . . ?
C45 N12 C44 113.8(15) . . ?
C3AA N12 C44 122.4(15) . . ?
C45 C14 C11 117.8(17) . . ?
O0AA N1AA O2AA 120.8(10) . 3_775 ?
O0AA N1AA O2AA 120.8(10) . . ?
O2AA N1AA O2AA 118.3(19) 3_775 . ?
O0AA N1AA Gd1 180.0 . . ?
O2AA N1AA Gd1 59.2(10) 3_775 . ?
O2AA N1AA Gd1 59.2(10) . . ?
C14 C45 N12 126.8(19) . . ?
N43 C2AA C9 118.0(15) . . ?
C10 C44 N12 127.5(18) . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.149


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.250 302 151 ' '
2 0.500 1.000 0.250 302 151 ' '
_platon_squeeze_details          
;
;


