# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_exp_6877
_database_code_depnum_ccdc_archive 'CCDC 1457726'
_audit_update_record             
;
2016-03-04 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H103 Gd6 N5 O68'
_chemical_formula_weight         3466.42

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'
O O 0.0492 0.0322 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   10.9788(5)
_cell_length_b                   15.8121(10)
_cell_length_c                   20.9085(13)
_cell_angle_alpha                108.914(6)
_cell_angle_beta                 91.050(5)
_cell_angle_gamma                106.141(5)
_cell_volume                     3274.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3457
_cell_measurement_theta_min      4.2110
_cell_measurement_theta_max      70.2610

_exptl_crystal_description       block
_exptl_crystal_colour            transparent
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    20.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_T_max  0.3323
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24460
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1656
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         67.25
_reflns_number_total             11716
_reflns_number_gt                6413
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11716
_refine_ls_number_parameters     826
_refine_ls_number_restraints     2282
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1723
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.957
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.35278(7) 1.26867(5) 0.24132(4) 0.0356(2) Uani 1 1 d U . .
Gd2 Gd 0.92744(7) 1.01072(5) 0.26397(4) 0.0351(2) Uani 1 1 d U . .
Gd3 Gd 0.66266(7) 0.87652(5) 0.39887(4) 0.0400(2) Uani 1 1 d U . .
O1 O 0.6666(8) 0.9007(6) 0.2947(4) 0.0463(19) Uani 1 1 d U . .
O2 O 0.7004(8) 1.0012(6) 0.2388(5) 0.048(2) Uani 1 1 d U . .
O3 O 0.3025(8) 1.1066(5) 0.2157(5) 0.045(2) Uani 1 1 d U . .
O4 O 0.1118(8) 1.0048(6) 0.2082(5) 0.042(2) Uani 1 1 d U . .
O5 O 0.1347(8) 0.2414(6) 0.2412(5) 0.053(2) Uani 1 1 d U . .
O6 O -0.0554(8) 0.1456(6) 0.2375(5) 0.052(2) Uani 1 1 d U . .
O7 O -0.4473(8) 0.2320(6) 0.2200(5) 0.051(2) Uani 1 1 d U . .
O8 O -0.4332(8) 0.3794(6) 0.2490(5) 0.050(2) Uani 1 1 d U . .
O9 O 0.7253(8) 1.0385(5) 0.4314(5) 0.046(2) Uani 1 1 d U . .
O10 O 0.8759(8) 1.0864(6) 0.3693(5) 0.048(2) Uani 1 1 d U . .
O11 O 0.3451(9) 1.1464(7) 0.3911(5) 0.063(3) Uani 1 1 d U . .
H56 H 0.2896 1.0971 0.4009 0.075 Uiso 1 1 d R . .
O12 O 0.3832(8) 1.2609(6) 0.3478(5) 0.049(2) Uani 1 1 d U . .
O13 O 1.0072(8) 1.9302(6) 0.3238(5) 0.054(2) Uani 1 1 d U . .
O14 O 0.8733(9) 1.8905(6) 0.3944(6) 0.061(2) Uani 1 1 d U . .
O15 O 1.4511(8) 1.7733(6) 0.3883(5) 0.055(2) Uani 1 1 d U . .
O16 O 1.4567(8) 1.9171(6) 0.4025(5) 0.045(2) Uani 1 1 d U . .
O17 O 0.8643(9) 0.8474(6) 0.1873(5) 0.051(2) Uani 1 1 d U . .
O18 O 0.8630(9) 0.9452(6) 0.1342(5) 0.055(2) Uani 1 1 d U . .
O19 O 0.6895(9) 0.7873(6) -0.1183(5) 0.058(2) Uani 1 1 d U . .
O20 O 0.6876(9) 0.6428(6) -0.1693(5) 0.048(2) Uani 1 1 d U . .
O21 O 0.3372(11) 1.4138(7) 0.3239(5) 0.083(3) Uani 1 1 d U . .
H21A H 0.3721 1.4590 0.3103 0.125 Uiso 1 1 d R . .
H21C H 0.3755 1.4227 0.3623 0.125 Uiso 1 1 d R . .
O22 O 0.6587(13) 0.7309(8) 0.3105(7) 0.112(4) Uani 1 1 d U . .
H22A H 0.6447 0.7356 0.2719 0.169 Uiso 1 1 d R . .
H22C H 0.5990 0.6864 0.3151 0.169 Uiso 1 1 d R . .
O23 O 0.6983(11) 0.7693(7) 0.4535(6) 0.083(3) Uani 1 1 d U . .
H23A H 0.7087 0.7965 0.4965 0.124 Uiso 1 1 d R . .
H23B H 0.6340 0.7205 0.4426 0.124 Uiso 1 1 d R . .
O24 O 0.6348(9) 0.9355(6) 0.5152(5) 0.059(3) Uani 1 1 d U . .
H24B H 0.5750 0.8952 0.5242 0.089 Uiso 1 1 d R . .
H24C H 0.7038 0.9456 0.5395 0.089 Uiso 1 1 d R . .
O25 O 1.1054(7) 1.1276(5) 0.3447(5) 0.048(2) Uani 1 1 d U . .
H25B H 1.1547 1.1005 0.3561 0.072 Uiso 1 1 d R . .
H25C H 1.1465 1.1656 0.3261 0.072 Uiso 1 1 d R . .
O26 O 0.0683(13) 0.0503(9) 0.0760(7) 0.135(5) Uani 1 1 d U . .
H26C H 0.0210 0.0310 0.1032 0.162 Uiso 1 1 d R . .
H26D H 0.1311 0.0966 0.0991 0.162 Uiso 1 1 d R . .
O27 O 0.634(2) 0.5678(12) 0.3307(10) 0.226(7) Uani 1 1 d U . .
H27C H 0.6098 0.5153 0.2985 0.271 Uiso 1 1 d R . .
H27A H 0.7074 0.5771 0.3500 0.271 Uiso 1 1 d R . .
O28 O 0.6350(15) 0.0421(15) 0.1173(10) 0.239(12) Uani 1 1 d . . .
H28C H 0.6262 0.0410 0.1573 0.286 Uiso 1 1 d R . .
H28D H 0.6949 0.0189 0.1035 0.286 Uiso 1 1 d R . .
O29 O 0.079(2) 0.1125(17) 0.4676(11) 0.294(11) Uani 1 1 d U . .
H29C H 0.0554 0.1544 0.4581 0.353 Uiso 1 1 d R . .
H29B H 0.0237 0.0873 0.4893 0.353 Uiso 1 1 d R . .
O30 O 0.7135(13) 0.6797(9) 0.1904(7) 0.142(4) Uani 1 1 d U . .
H30C H 0.7606 0.7303 0.1867 0.171 Uiso 1 1 d R . .
H30A H 0.7555 0.6406 0.1848 0.171 Uiso 1 1 d R . .
O34 O 0.357(2) 0.4544(17) 0.4603(12) 0.293(9) Uani 1 1 d U . .
H34D H 0.4061 0.5095 0.4681 0.351 Uiso 1 1 d R . .
H34A H 0.3962 0.4236 0.4746 0.351 Uiso 1 1 d R . .
O31 O 0.3842(17) 0.5776(11) 0.3213(9) 0.196(6) Uani 1 1 d U . .
H31C H 0.4028 0.6297 0.3540 0.236 Uiso 1 1 d R . .
H31A H 0.4425 0.5766 0.2951 0.236 Uiso 1 1 d R . .
O32 O 0.519(2) 0.6164(14) 0.4517(11) 0.267(7) Uani 1 1 d U . .
H32A H 0.4982 0.5995 0.4091 0.320 Uiso 1 1 d R . .
H32B H 0.4679 0.6471 0.4686 0.320 Uiso 1 1 d R . .
O33 O 0.185(3) 0.3163(19) 0.4413(13) 0.347(10) Uani 1 1 d U . .
H33C H 0.1781 0.2654 0.4090 0.417 Uiso 1 1 d R . .
H33B H 0.1203 0.3351 0.4380 0.417 Uiso 1 1 d R . .
C1 C 0.6251(13) 0.9423(9) 0.2589(7) 0.043(2) Uani 1 1 d U . .
C2 C 0.4834(11) 0.9174(8) 0.2425(6) 0.035(2) Uani 1 1 d U . .
C3 C 0.4046(12) 0.8264(8) 0.2342(7) 0.041(2) Uani 1 1 d U . .
H3 H 0.4414 0.7812 0.2370 0.049 Uiso 1 1 calc R . .
C4 C 0.2758(12) 0.8039(8) 0.2221(7) 0.040(2) Uani 1 1 d U . .
C5 C 0.2222(12) 0.8687(8) 0.2134(7) 0.040(2) Uani 1 1 d U . .
H5 H 0.1341 0.8524 0.2032 0.048 Uiso 1 1 calc R . .
C6 C 0.2984(12) 0.9599(8) 0.2198(7) 0.040(2) Uani 1 1 d U . .
C7 C 0.4272(11) 0.9813(8) 0.2325(6) 0.036(2) Uani 1 1 d U . .
H7 H 0.4788 1.0400 0.2344 0.043 Uiso 1 1 calc R . .
C8 C 0.2350(12) 1.0311(8) 0.2152(7) 0.038(2) Uani 1 1 d U . .
C9 C 0.1938(12) 0.7091(8) 0.2188(7) 0.042(3) Uani 1 1 d U . .
C10 C 0.2416(14) 0.6390(8) 0.2148(7) 0.051(3) Uani 1 1 d U . .
H10 H 0.3287 0.6483 0.2127 0.062 Uiso 1 1 calc R . .
C11 C 0.1659(13) 0.5539(8) 0.2137(7) 0.051(3) Uani 1 1 d U . .
H11 H 0.2025 0.5059 0.2079 0.061 Uiso 1 1 calc R . .
C12 C 0.0433(12) 0.5364(8) 0.2205(7) 0.041(3) Uani 1 1 d U . .
C13 C -0.0116(12) 0.6053(8) 0.2227(7) 0.043(3) Uani 1 1 d U . .
H13 H -0.0992 0.5934 0.2241 0.052 Uiso 1 1 calc R . .
N2 N 0.0622(12) 0.6929(8) 0.2229(6) 0.062(3) Uani 1 1 d U . .
C15 C -0.0360(12) 0.4436(8) 0.2224(7) 0.044(3) Uani 1 1 d U . .
C16 C 0.0240(12) 0.3763(8) 0.2267(7) 0.043(2) Uani 1 1 d U . .
H16 H 0.1119 0.3893 0.2262 0.051 Uiso 1 1 calc R . .
C17 C -0.0473(12) 0.2907(8) 0.2317(7) 0.041(2) Uani 1 1 d U . .
C18 C -0.1786(12) 0.2720(8) 0.2327(7) 0.044(2) Uani 1 1 d U . .
H18 H -0.2270 0.2142 0.2341 0.053 Uiso 1 1 calc R . .
C19 C -0.2373(12) 0.3369(8) 0.2317(7) 0.044(3) Uani 1 1 d U . .
C20 C -0.1671(11) 0.4217(8) 0.2253(7) 0.044(2) Uani 1 1 d U . .
H20 H -0.2091 0.4645 0.2228 0.052 Uiso 1 1 calc R . .
C21 C 0.0180(13) 0.2223(9) 0.2367(8) 0.047(3) Uani 1 1 d U . .
C22 C -0.3817(12) 0.3137(9) 0.2329(7) 0.044(3) Uani 1 1 d U . .
C23 C 0.4191(13) 1.2114(9) 0.3779(7) 0.047(3) Uani 1 1 d U . .
C24 C 0.5614(12) 1.2318(9) 0.3936(7) 0.040(2) Uani 1 1 d U . .
C25 C 0.6434(12) 1.3189(8) 0.3995(7) 0.042(2) Uani 1 1 d U . .
H25 H 0.6111 1.3658 0.3957 0.050 Uiso 1 1 calc R . .
C26 C 0.7703(12) 1.3351(8) 0.4107(7) 0.041(2) Uani 1 1 d U . .
C27 C 0.8179(12) 1.2616(8) 0.4127(7) 0.045(3) Uani 1 1 d U . .
H27 H 0.9056 1.2716 0.4181 0.053 Uiso 1 1 calc R . .
C28 C 0.7365(12) 1.1759(8) 0.4068(7) 0.041(2) Uani 1 1 d U . .
C29 C 0.6073(12) 1.1619(8) 0.4004(7) 0.041(2) Uani 1 1 d U . .
H29 H 0.5511 1.1059 0.4006 0.049 Uiso 1 1 calc R . .
C30 C 0.7843(12) 1.0953(9) 0.4018(7) 0.043(2) Uani 1 1 d U . .
C31 C 0.8591(12) 1.4308(8) 0.4161(7) 0.044(3) Uani 1 1 d U . .
C32 C 0.8149(13) 1.5052(9) 0.4383(8) 0.052(3) Uani 1 1 d U . .
H32 H 0.7367 1.4990 0.4556 0.063 Uiso 1 1 calc R . .
C33 C 0.8826(13) 1.5870(9) 0.4357(8) 0.054(3) Uani 1 1 d U . .
H33 H 0.8487 1.6369 0.4503 0.065 Uiso 1 1 calc R . .
C34 C 0.9940(13) 1.6016(9) 0.4138(8) 0.048(3) Uani 1 1 d U . .
N1 N 1.0498(12) 1.5305(8) 0.3992(7) 0.062(3) Uani 1 1 d U . .
C36 C 0.9809(12) 1.4439(8) 0.3995(7) 0.047(3) Uani 1 1 d U . .
H36 H 1.0166 1.3949 0.3886 0.057 Uiso 1 1 calc R . .
C37 C 1.0601(12) 1.6948(9) 0.4048(7) 0.045(2) Uani 1 1 d U . .
C38 C 0.9907(12) 1.7511(8) 0.3944(7) 0.044(2) Uani 1 1 d U . .
H38 H 0.9029 1.7338 0.3958 0.053 Uiso 1 1 calc R . .
C39 C 1.0506(12) 1.8334(8) 0.3818(7) 0.042(2) Uani 1 1 d U . .
C40 C 1.1832(12) 1.8603(9) 0.3808(7) 0.045(3) Uani 1 1 d U . .
H40 H 1.2230 1.9141 0.3711 0.054 Uiso 1 1 calc R . .
C41 C 1.2558(12) 1.8076(8) 0.3941(7) 0.039(2) Uani 1 1 d U . .
C42 C 1.1934(12) 1.7256(8) 0.4076(7) 0.044(2) Uani 1 1 d U . .
H42 H 1.2415 1.6912 0.4187 0.052 Uiso 1 1 calc R . .
C43 C 0.9698(12) 1.8867(9) 0.3640(8) 0.046(3) Uani 1 1 d U . .
C44 C 1.3938(13) 1.8350(9) 0.3968(8) 0.048(3) Uani 1 1 d U . .
C45 C 0.8612(13) 0.8653(9) 0.1336(8) 0.052(3) Uani 1 1 d U . .
C46 C 0.8455(14) 0.7876(9) 0.0664(8) 0.055(3) Uani 1 1 d U . .
C47 C 0.7865(13) 0.7875(9) 0.0069(7) 0.052(3) Uani 1 1 d U . .
H47 H 0.7564 0.8371 0.0074 0.063 Uiso 1 1 calc R . .
C48 C 0.7730(14) 0.7150(9) -0.0518(8) 0.053(3) Uani 1 1 d U . .
C49 C 0.8212(14) 0.6419(9) -0.0524(8) 0.057(3) Uani 1 1 d U . .
H49 H 0.8106 0.5916 -0.0926 0.068 Uiso 1 1 calc R . .
C50 C 0.8842(15) 0.6431(10) 0.0055(8) 0.060(3) Uani 1 1 d U . .
C51 C 0.8951(15) 0.7169(10) 0.0632(8) 0.063(3) Uani 1 1 d U . .
H51 H 0.9387 0.7192 0.1026 0.076 Uiso 1 1 calc R . .
C52 C 0.7103(13) 0.7148(9) -0.1168(8) 0.046(3) Uani 1 1 d U . .
C53 C 0.9398(13) 0.5699(8) 0.0026(8) 0.065(3) Uani 1 1 d DU . .
C54 C 0.8848(11) 0.4783(7) -0.0347(6) 0.086(4) Uani 1 1 d DU . .
H54 H 0.8052 0.4601 -0.0597 0.104 Uiso 1 1 calc R . .
C55 C 1.0561(11) 0.5882(7) 0.0364(6) 0.088(3) Uani 0.50 1 d PRDU . 1
H55 H 1.0988 0.6500 0.0627 0.106 Uiso 0.50 1 d PR A 1
N3 N 1.0561(11) 0.5882(7) 0.0364(6) 0.088(3) Uani 0.50 1 d PU . 2


_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 O12 2.292(8) . ?
Gd1 O5 2.312(8) 1_565 ?
Gd1 O3 2.340(7) . ?
Gd1 O19 2.422(10) 2_675 ?
Gd1 O21 2.436(10) . ?
Gd1 O7 2.435(9) 1_665 ?
Gd1 O8 2.476(8) 1_665 ?
Gd1 O20 2.472(7) 2_675 ?
Gd1 C52 2.794(14) 2_675 ?
Gd1 C22 2.825(13) 1_665 ?
Gd2 O10 2.305(9) . ?
Gd2 O6 2.332(8) 1_665 ?
Gd2 O4 2.364(8) 1_655 ?
Gd2 O13 2.360(8) 1_545 ?
Gd2 O25 2.436(7) . ?
Gd2 O17 2.449(9) . ?
Gd2 O2 2.491(8) . ?
Gd2 O18 2.577(10) . ?
Gd2 C45 2.861(15) . ?
Gd3 O14 2.268(9) 1_545 ?
Gd3 O9 2.318(8) . ?
Gd3 O1 2.330(8) . ?
Gd3 O24 2.364(9) . ?
Gd3 O22 2.429(12) . ?
Gd3 O15 2.398(9) 1_445 ?
Gd3 O23 2.438(9) . ?
Gd3 O16 2.512(8) 1_445 ?
Gd3 C44 2.836(13) 1_445 ?
O1 C1 1.294(14) . ?
O2 C1 1.251(14) . ?
O3 C8 1.213(13) . ?
O4 C8 1.291(13) . ?
O4 Gd2 2.364(8) 1_455 ?
O5 C21 1.226(14) . ?
O5 Gd1 2.312(8) 1_545 ?
O6 C21 1.261(14) . ?
O6 Gd2 2.332(8) 1_445 ?
O7 C22 1.230(13) . ?
O7 Gd1 2.435(8) 1_445 ?
O8 C22 1.272(13) . ?
O8 Gd1 2.476(8) 1_445 ?
O9 C30 1.289(14) . ?
O10 C30 1.239(14) . ?
O11 C23 1.233(14) . ?
O12 C23 1.283(14) . ?
O13 C43 1.255(14) . ?
O13 Gd2 2.360(8) 1_565 ?
O14 C43 1.251(15) . ?
O14 Gd3 2.268(9) 1_565 ?
O15 C44 1.269(14) . ?
O15 Gd3 2.398(9) 1_665 ?
O16 C44 1.255(14) . ?
O16 Gd3 2.512(8) 1_665 ?
O17 C45 1.246(16) . ?
O18 C45 1.254(14) . ?
O19 C52 1.239(13) . ?
O19 Gd1 2.422(10) 2_675 ?
O20 C52 1.260(15) . ?
O20 Gd1 2.472(7) 2_675 ?
C1 C2 1.499(16) . ?
C2 C7 1.387(14) . ?
C2 C3 1.411(15) . ?
C3 C4 1.356(16) . ?
C4 C5 1.372(15) . ?
C4 C9 1.498(15) . ?
C5 C6 1.412(15) . ?
C6 C7 1.359(15) . ?
C6 C8 1.505(15) . ?
C9 C10 1.333(15) . ?
C9 N2 1.404(16) . ?
C10 C11 1.363(15) . ?
C11 C12 1.317(17) . ?
C12 C13 1.373(15) . ?
C12 C15 1.497(15) . ?
C13 N2 1.395(14) . ?
C15 C20 1.391(16) . ?
C15 C16 1.423(15) . ?
C16 C17 1.400(15) . ?
C17 C18 1.391(16) . ?
C17 C21 1.482(15) . ?
C18 C19 1.361(15) . ?
C19 C20 1.398(15) . ?
C19 C22 1.527(16) . ?
C22 Gd1 2.825(12) 1_445 ?
C23 C24 1.511(17) . ?
C24 C25 1.386(15) . ?
C24 C29 1.379(15) . ?
C25 C26 1.346(16) . ?
C26 C27 1.413(15) . ?
C26 C31 1.522(16) . ?
C27 C28 1.364(15) . ?
C28 C29 1.371(16) . ?
C28 C30 1.483(15) . ?
C31 C32 1.343(16) . ?
C31 C36 1.365(17) . ?
C32 C33 1.321(16) . ?
C33 C34 1.300(17) . ?
C34 N1 1.378(15) . ?
C34 C37 1.525(16) . ?
N1 C36 1.371(14) . ?
C37 C38 1.385(15) . ?
C37 C42 1.401(16) . ?
C38 C39 1.396(15) . ?
C39 C40 1.402(16) . ?
C39 C43 1.497(16) . ?
C40 C41 1.385(15) . ?
C41 C42 1.407(15) . ?
C41 C44 1.450(16) . ?
C44 Gd3 2.836(13) 1_665 ?
C45 C46 1.506(18) . ?
C46 C51 1.358(17) . ?
C46 C47 1.391(18) . ?
C47 C48 1.352(18) . ?
C48 C49 1.394(16) . ?
C48 C52 1.511(17) . ?
C49 C50 1.375(18) . ?
C50 C51 1.354(19) . ?
C50 C53 1.438(15) . ?
C52 Gd1 2.794(14) 2_675 ?
C53 C54 1.354(8) . ?
C53 C55 1.357(8) . ?
C54 N3 1.373(16) 2_765 ?
C54 C55 1.373(16) 2_765 ?
C55 C54 1.373(16) 2_765 ?

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
O12 Gd1 O5 94.2(3) . 1_565 ?
O12 Gd1 O3 79.1(3) . . ?
O5 Gd1 O3 84.1(3) 1_565 . ?
O12 Gd1 O19 157.7(3) . 2_675 ?
O5 Gd1 O19 86.1(3) 1_565 2_675 ?
O3 Gd1 O19 78.7(3) . 2_675 ?
O12 Gd1 O21 72.3(3) . . ?
O5 Gd1 O21 77.2(4) 1_565 . ?
O3 Gd1 O21 144.3(3) . . ?
O19 Gd1 O21 129.1(3) 2_675 . ?
O12 Gd1 O7 87.4(3) . 1_665 ?
O5 Gd1 O7 157.8(3) 1_565 1_665 ?
O3 Gd1 O7 74.4(3) . 1_665 ?
O19 Gd1 O7 84.2(3) 2_675 1_665 ?
O21 Gd1 O7 124.0(3) . 1_665 ?
O12 Gd1 O8 95.1(3) . 1_665 ?
O5 Gd1 O8 149.0(3) 1_565 1_665 ?
O3 Gd1 O8 126.7(3) . 1_665 ?
O19 Gd1 O8 96.1(3) 2_675 1_665 ?
O21 Gd1 O8 77.5(3) . 1_665 ?
O7 Gd1 O8 52.4(3) 1_665 1_665 ?
O12 Gd1 O20 149.0(3) . 2_675 ?
O5 Gd1 O20 79.2(3) 1_565 2_675 ?
O3 Gd1 O20 129.4(3) . 2_675 ?
O19 Gd1 O20 52.9(3) 2_675 2_675 ?
O21 Gd1 O20 76.7(3) . 2_675 ?
O7 Gd1 O20 110.1(3) 1_665 2_675 ?
O8 Gd1 O20 77.6(3) 1_665 2_675 ?
O12 Gd1 C52 173.0(4) . 2_675 ?
O5 Gd1 C52 79.6(4) 1_565 2_675 ?
O3 Gd1 C52 103.3(4) . 2_675 ?
O19 Gd1 C52 26.3(3) 2_675 2_675 ?
O21 Gd1 C52 102.9(4) . 2_675 ?
O7 Gd1 C52 99.6(4) 1_665 2_675 ?
O8 Gd1 C52 88.7(4) 1_665 2_675 ?
O20 Gd1 C52 26.8(3) 2_675 2_675 ?
O12 Gd1 C22 91.0(4) . 1_665 ?
O5 Gd1 C22 173.9(3) 1_565 1_665 ?
O3 Gd1 C22 100.0(3) . 1_665 ?
O19 Gd1 C22 90.3(4) 2_675 1_665 ?
O21 Gd1 C22 101.4(4) . 1_665 ?
O7 Gd1 C22 25.7(3) 1_665 1_665 ?
O8 Gd1 C22 26.7(3) 1_665 1_665 ?
O20 Gd1 C22 94.7(3) 2_675 1_665 ?
C52 Gd1 C22 95.0(4) 2_675 1_665 ?
O10 Gd2 O6 88.1(3) . 1_665 ?
O10 Gd2 O4 138.6(3) . 1_655 ?
O6 Gd2 O4 85.4(3) 1_665 1_655 ?
O10 Gd2 O13 83.2(3) . 1_545 ?
O6 Gd2 O13 150.4(3) 1_665 1_545 ?
O4 Gd2 O13 82.8(3) 1_655 1_545 ?
O10 Gd2 O25 64.4(3) . . ?
O6 Gd2 O25 76.8(3) 1_665 . ?
O4 Gd2 O25 74.3(3) 1_655 . ?
O13 Gd2 O25 74.0(3) 1_545 . ?
O10 Gd2 O17 134.1(3) . . ?
O6 Gd2 O17 128.6(3) 1_665 . ?
O4 Gd2 O17 78.4(3) 1_655 . ?
O13 Gd2 O17 75.1(3) 1_545 . ?
O25 Gd2 O17 140.8(3) . . ?
O10 Gd2 O2 77.1(3) . . ?
O6 Gd2 O2 77.1(3) 1_665 . ?
O4 Gd2 O2 139.9(3) 1_655 . ?
O13 Gd2 O2 127.6(3) 1_545 . ?
O25 Gd2 O2 133.6(3) . . ?
O17 Gd2 O2 84.9(3) . . ?
O10 Gd2 O18 146.5(3) . . ?
O6 Gd2 O18 77.3(3) 1_665 . ?
O4 Gd2 O18 70.8(3) 1_655 . ?
O13 Gd2 O18 123.3(3) 1_545 . ?
O25 Gd2 O18 137.7(3) . . ?
O17 Gd2 O18 51.3(3) . . ?
O2 Gd2 O18 70.3(3) . . ?
O10 Gd2 C45 150.9(4) . . ?
O6 Gd2 C45 103.1(4) 1_665 . ?
O4 Gd2 C45 69.8(4) 1_655 . ?
O13 Gd2 C45 98.1(4) 1_545 . ?
O25 Gd2 C45 144.0(4) . . ?
O17 Gd2 C45 25.7(3) . . ?
O2 Gd2 C45 79.4(3) . . ?
O18 Gd2 C45 26.0(3) . . ?
O14 Gd3 O9 85.6(3) 1_545 . ?
O14 Gd3 O1 85.7(3) 1_545 . ?
O9 Gd3 O1 77.4(3) . . ?
O14 Gd3 O24 106.9(4) 1_545 . ?
O9 Gd3 O24 72.8(3) . . ?
O1 Gd3 O24 146.4(3) . . ?
O14 Gd3 O22 77.6(4) 1_545 . ?
O9 Gd3 O22 145.7(4) . . ?
O1 Gd3 O22 71.7(4) . . ?
O24 Gd3 O22 140.7(4) . . ?
O14 Gd3 O15 146.8(3) 1_545 1_445 ?
O9 Gd3 O15 127.6(3) . 1_445 ?
O1 Gd3 O15 102.4(3) . 1_445 ?
O24 Gd3 O15 84.2(3) . 1_445 ?
O22 Gd3 O15 74.7(4) . 1_445 ?
O14 Gd3 O23 76.3(3) 1_545 . ?
O9 Gd3 O23 132.9(4) . . ?
O1 Gd3 O23 141.8(3) . . ?
O24 Gd3 O23 71.7(3) . . ?
O22 Gd3 O23 71.7(4) . . ?
O15 Gd3 O23 77.9(3) 1_445 . ?
O14 Gd3 O16 160.2(3) 1_545 1_445 ?
O9 Gd3 O16 75.6(3) . 1_445 ?
O1 Gd3 O16 84.4(3) . 1_445 ?
O24 Gd3 O16 73.5(3) . 1_445 ?
O22 Gd3 O16 115.1(4) . 1_445 ?
O15 Gd3 O16 52.6(3) 1_445 1_445 ?
O23 Gd3 O16 121.2(3) . 1_445 ?
O14 Gd3 C44 172.9(4) 1_545 1_445 ?
O9 Gd3 C44 101.4(3) . 1_445 ?
O1 Gd3 C44 94.7(4) . 1_445 ?
O24 Gd3 C44 76.6(4) . 1_445 ?
O22 Gd3 C44 95.8(4) . 1_445 ?
O15 Gd3 C44 26.4(3) 1_445 1_445 ?
O23 Gd3 C44 99.4(4) . 1_445 ?
O16 Gd3 C44 26.3(3) 1_445 1_445 ?
C1 O1 Gd3 144.1(8) . . ?
C1 O2 Gd2 112.1(8) . . ?
C8 O3 Gd1 153.4(8) . . ?
C8 O4 Gd2 145.5(8) . 1_455 ?
C21 O5 Gd1 175.5(10) . 1_545 ?
C21 O6 Gd2 146.2(8) . 1_445 ?
C22 O7 Gd1 95.2(7) . 1_445 ?
C22 O8 Gd1 92.2(7) . 1_445 ?
C30 O9 Gd3 132.2(8) . . ?
C30 O10 Gd2 142.8(9) . . ?
C23 O12 Gd1 140.9(9) . . ?
C43 O13 Gd2 138.2(8) . 1_565 ?
C43 O14 Gd3 153.6(10) . 1_565 ?
C44 O15 Gd3 96.5(8) . 1_665 ?
C44 O16 Gd3 91.4(7) . 1_665 ?
C45 O17 Gd2 96.0(8) . . ?
C45 O18 Gd2 89.8(9) . . ?
C52 O19 Gd1 93.9(9) . 2_675 ?
C52 O20 Gd1 91.0(7) . 2_675 ?
O2 C1 O1 121.3(13) . . ?
O2 C1 C2 121.3(12) . . ?
O1 C1 C2 117.4(11) . . ?
C7 C2 C3 118.5(11) . . ?
C7 C2 C1 121.2(11) . . ?
C3 C2 C1 120.2(10) . . ?
C4 C3 C2 120.9(11) . . ?
C5 C4 C3 119.4(11) . . ?
C5 C4 C9 120.8(12) . . ?
C3 C4 C9 119.8(11) . . ?
C4 C5 C6 121.2(12) . . ?
C7 C6 C5 118.5(11) . . ?
C7 C6 C8 122.0(11) . . ?
C5 C6 C8 119.4(11) . . ?
C6 C7 C2 121.3(11) . . ?
O3 C8 O4 125.3(11) . . ?
O3 C8 C6 118.1(11) . . ?
O4 C8 C6 116.5(10) . . ?
C10 C9 N2 117.6(12) . . ?
C10 C9 C4 122.4(12) . . ?
N2 C9 C4 119.9(11) . . ?
C9 C10 C11 121.6(14) . . ?
C12 C11 C10 123.2(13) . . ?
C11 C12 C13 117.5(11) . . ?
C11 C12 C15 121.9(11) . . ?
C13 C12 C15 120.5(12) . . ?
N2 C13 C12 120.9(12) . . ?
C13 N2 C9 119.0(12) . . ?
C20 C15 C16 117.2(11) . . ?
C20 C15 C12 122.8(11) . . ?
C16 C15 C12 119.9(11) . . ?
C17 C16 C15 121.0(11) . . ?
C18 C17 C16 119.1(11) . . ?
C18 C17 C21 121.1(11) . . ?
C16 C17 C21 119.8(11) . . ?
C19 C18 C17 121.0(11) . . ?
C18 C19 C20 120.1(12) . . ?
C18 C19 C22 119.4(11) . . ?
C20 C19 C22 120.3(11) . . ?
C15 C20 C19 121.5(11) . . ?
O5 C21 O6 123.9(11) . . ?
O5 C21 C17 121.3(11) . . ?
O6 C21 C17 114.8(11) . . ?
O7 C22 O8 120.2(12) . . ?
O7 C22 C19 119.9(11) . . ?
O8 C22 C19 119.8(11) . . ?
O7 C22 Gd1 59.1(7) . 1_445 ?
O8 C22 Gd1 61.1(6) . 1_445 ?
C19 C22 Gd1 177.0(9) . 1_445 ?
O11 C23 O12 123.9(13) . . ?
O11 C23 C24 119.3(12) . . ?
O12 C23 C24 116.7(11) . . ?
C25 C24 C29 121.2(12) . . ?
C25 C24 C23 119.9(11) . . ?
C29 C24 C23 118.9(12) . . ?
C26 C25 C24 119.4(11) . . ?
C25 C26 C27 119.4(12) . . ?
C25 C26 C31 118.8(11) . . ?
C27 C26 C31 121.7(12) . . ?
C28 C27 C26 120.7(12) . . ?
C27 C28 C29 119.6(12) . . ?
C27 C28 C30 121.4(12) . . ?
C29 C28 C30 118.9(11) . . ?
C28 C29 C24 119.3(12) . . ?
O10 C30 O9 124.7(12) . . ?
O10 C30 C28 118.6(12) . . ?
O9 C30 C28 116.8(11) . . ?
C32 C31 C36 119.0(12) . . ?
C32 C31 C26 118.2(12) . . ?
C36 C31 C26 122.8(11) . . ?
C33 C32 C31 120.1(13) . . ?
C34 C33 C32 123.5(13) . . ?
C33 C34 N1 118.1(12) . . ?
C33 C34 C37 120.6(12) . . ?
N1 C34 C37 121.3(12) . . ?
C36 N1 C34 119.6(12) . . ?
C31 C36 N1 118.9(12) . . ?
C38 C37 C42 118.6(12) . . ?
C38 C37 C34 121.1(12) . . ?
C42 C37 C34 120.3(11) . . ?
C37 C38 C39 121.0(12) . . ?
C40 C39 C38 119.5(11) . . ?
C40 C39 C43 121.5(11) . . ?
C38 C39 C43 118.8(11) . . ?
C39 C40 C41 120.7(12) . . ?
C40 C41 C42 118.6(12) . . ?
C40 C41 C44 122.7(12) . . ?
C42 C41 C44 118.6(11) . . ?
C41 C42 C37 121.3(11) . . ?
O13 C43 O14 124.0(12) . . ?
O13 C43 C39 118.7(12) . . ?
O14 C43 C39 117.1(12) . . ?
O16 C44 O15 119.3(12) . . ?
O16 C44 C41 121.1(12) . . ?
O15 C44 C41 119.4(12) . . ?
O16 C44 Gd3 62.3(7) . 1_665 ?
O15 C44 Gd3 57.1(7) . 1_665 ?
C41 C44 Gd3 176.4(10) . 1_665 ?
O17 C45 O18 121.3(14) . . ?
O17 C45 C46 119.2(12) . . ?
O18 C45 C46 119.3(14) . . ?
O17 C45 Gd2 58.4(7) . . ?
O18 C45 Gd2 64.3(8) . . ?
C46 C45 Gd2 171.7(10) . . ?
C51 C46 C47 118.7(14) . . ?
C51 C46 C45 118.7(14) . . ?
C47 C46 C45 122.5(13) . . ?
C48 C47 C46 119.9(13) . . ?
C47 C48 C49 119.6(14) . . ?
C47 C48 C52 120.1(12) . . ?
C49 C48 C52 120.2(13) . . ?
C50 C49 C48 121.1(14) . . ?
C51 C50 C49 117.4(13) . . ?
C51 C50 C53 122.5(14) . . ?
C49 C50 C53 120.0(14) . . ?
C50 C51 C46 123.2(15) . . ?
O19 C52 O20 121.4(13) . . ?
O19 C52 C48 119.3(13) . . ?
O20 C52 C48 119.1(11) . . ?
O19 C52 Gd1 59.9(7) . 2_675 ?
O20 C52 Gd1 62.2(7) . 2_675 ?
C48 C52 Gd1 167.8(10) . 2_675 ?
C54 C53 C55 114.0(7) . . ?
C54 C53 C50 124.2(9) . . ?
C55 C53 C50 121.8(9) . . ?
C53 C54 N3 121.5(11) . 2_765 ?
C53 C54 C55 121.5(11) . 2_765 ?
N3 C54 C55 0.0(10) 2_765 2_765 ?
C54 C55 C53 124.5(11) 2_765 . ?

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 0.500 0.863 1.000 603 172 ' '
_platon_squeeze_details          
;
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.521
_refine_diff_density_rms         0.171
