# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1543236'
_audit_update_record             
;
2017-04-10 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H56.50 Dy5 N14.50 O30'
_chemical_formula_weight         1996.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   23.221(3)
_cell_length_b                   23.258(2)
_cell_length_c                   11.0477(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.205(4)
_cell_angle_gamma                90.00
_cell_volume                     5634.5(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3800
_exptl_absorpt_coefficient_mu    6.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5559
_exptl_absorpt_correction_T_max  0.6181
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30533
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5097
_reflns_number_gt                4453
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0373P)²+211.8984P] 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         5097
_refine_ls_number_parameters     450
_refine_ls_number_restraints     2125
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.201 0.000 190 32 ' '
2 0.000 0.799 0.000 190 32 ' '
3 0.500 0.299 0.000 190 32 ' '
4 0.500 0.701 0.000 190 32 ' '
_platon_squeeze_details          
;
;

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.24496(2) 0.364332(18) 0.47911(4) 0.03067(13) Uani 1 1 d U . .
Dy2 Dy 0.20793(3) 0.5000 0.62702(5) 0.02795(15) Uani 1 2 d SU . .
Dy3 Dy 0.18259(3) 0.5000 0.26632(5) 0.03030(15) Uani 1 2 d SU . .
Dy4 Dy 0.34156(2) 0.5000 0.49676(6) 0.02616(15) Uani 1 2 d SU . .
N1 N 0.1726(5) 0.1484(4) 1.0327(9) 0.054(2) Uani 1 1 d U . .
N2 N 0.1769(5) 0.0933(4) 0.9996(10) 0.056(2) Uani 1 1 d U . .
N3 N 0.1790(5) 0.0917(4) 0.8826(10) 0.058(2) Uani 1 1 d U . .
N4 N 0.1754(5) 0.1451(4) 0.8357(9) 0.055(2) Uani 1 1 d U . .
N5 N 0.4524(5) 0.1470(4) 0.4967(16) 0.097(3) Uani 1 1 d DU . .
N6 N 0.4718(5) 0.0933(4) 0.5049(19) 0.118(4) Uani 1 1 d DU . .
N7 N -0.0185(5) 0.5187(5) 0.1725(15) 0.049(3) Uani 0.50 1 d PDU . .
N8 N 0.4777(8) 0.5000 0.9081(15) 0.053(4) Uani 0.50 2 d SPDU . 1
O1 O 0.2031(4) 0.3371(3) 0.6347(8) 0.0594(17) Uani 1 1 d U A .
O2 O 0.1862(4) 0.4175(3) 0.7203(7) 0.0478(15) Uani 1 1 d U . .
O3 O 0.1937(7) 0.3382(6) 1.2648(13) 0.033(3) Uani 0.50 1 d PU . 1
O3' O 0.2258(11) 0.3195(10) 0.283(2) 0.080(5) Uani 0.50 1 d PU A 2
O4 O 0.1567(3) 0.4143(3) 1.1445(7) 0.0471(16) Uani 1 1 d U . .
O5 O 0.3431(3) 0.3360(3) 0.4820(7) 0.0403(14) Uani 1 1 d U A .
O6 O 0.3962(3) 0.4168(3) 0.5024(7) 0.0429(14) Uani 1 1 d U . .
O7 O 0.1755(3) 0.4406(3) 0.4396(6) 0.0324(12) Uani 1 1 d U . .
H7A H 0.1338 0.4267 0.4230 0.039 Uiso 1 1 calc R . .
O8 O 0.2892(3) 0.4414(2) 0.6073(6) 0.0304(12) Uani 1 1 d U . .
H8B H 0.3166 0.4288 0.6912 0.036 Uiso 1 1 calc R . .
O9 O 0.2686(3) 0.4393(3) 0.3559(6) 0.0305(12) Uani 1 1 d U . .
H9A H 0.2835 0.4237 0.2893 0.037 Uiso 1 1 calc R . .
O10 O 0.1405(5) 0.3218(5) 0.4116(11) 0.101(3) Uani 1 1 d U A .
O11 O 0.2415(8) 0.2539(8) 0.4671(13) 0.051(3) Uani 0.50 1 d PU . .
O12 O 0.3214(5) 0.3210(5) 0.7060(11) 0.093(3) Uani 1 1 d DU A .
H12A H 0.284(3) 0.322(9) 0.70(2) 0.139 Uiso 1 1 d D . .
O13 O 0.2802(6) 0.5000 0.8371(9) 0.053(3) Uani 1 2 d SDU . .
H13A H 0.252(4) 0.5000 0.870(13) 0.079 Uiso 1 2 d SD . .
H13C H 0.315(3) 0.5000 0.896(10) 0.079 Uiso 1 2 d SD . .
O14 O 0.1001(4) 0.5000 0.5696(10) 0.039(2) Uani 1 2 d SDU . .
H14A H 0.096(8) 0.5000 0.644(7) 0.058 Uiso 1 2 d SD . .
O15 O 0.2283(5) 0.5000 0.0950(10) 0.041(2) Uani 1 2 d SU A .
H15A H 0.243(11) 0.527(10) 0.09(2) 0.062 Uiso 0.50 1 d P . .
O16 O 0.3734(6) 0.5000 0.3065(12) 0.047(3) Uani 1 2 d SU . .
H16A H 0.371(12) 0.526(11) 0.27(3) 0.071 Uiso 0.50 1 d P . .
O17 O 0.0778(4) 0.5000 0.2207(10) 0.047(2) Uani 1 2 d SDU . .
O18 O 0.4025(7) 0.5000 0.7246(17) 0.045(3) Uani 0.50 2 d SPDU . 1
O19 O 0.4173(10) 0.5000 0.688(2) 0.045(3) Uani 0.50 2 d SPU . 2
C1 C 0.1910(6) 0.3646(5) 0.7208(10) 0.048(2) Uani 1 1 d U A .
C2 C 0.1744(9) 0.3626(7) 1.1599(16) 0.031(3) Uani 0.50 1 d PU . 1
C2' C 0.0996(12) 0.3418(10) 1.155(2) 0.055(3) Uani 0.50 1 d PU B 2
C3 C 0.1784(5) 0.3315(4) 0.8238(9) 0.0418(17) Uani 1 1 d U . .
C4 C 0.1727(5) 0.3611(5) 0.9294(10) 0.0428(19) Uani 1 1 d U A .
H4A H 0.1712 0.4011 0.9282 0.051 Uiso 1 1 calc R . .
C5 C 0.1692(6) 0.3316(5) 1.0354(11) 0.051(2) Uani 1 1 d U . .
C6 C 0.1674(6) 0.2725(5) 1.0328(11) 0.051(2) Uani 1 1 d U A .
H6A H 0.1645 0.2526 1.1037 0.062 Uiso 1 1 calc R . .
C7 C 0.1697(5) 0.2413(4) 0.9251(10) 0.0422(18) Uani 1 1 d U . .
C8 C 0.1762(5) 0.2717(4) 0.8230(10) 0.0434(18) Uani 1 1 d U A .
H8A H 0.1791 0.2518 0.7522 0.052 Uiso 1 1 calc R . .
C9 C 0.1712(5) 0.1785(4) 0.9309(9) 0.0409(19) Uani 1 1 d U A .
C10 C 0.3911(4) 0.3638(4) 0.4922(9) 0.0313(16) Uani 1 1 d U A .
C11 C 0.5000 0.3600(5) 0.5000 0.042(3) Uani 1 2 d SU . .
H11A H 0.5000 0.4000 0.5000 0.050 Uiso 1 2 calc SR . .
C12 C 0.4472(4) 0.3309(4) 0.4942(11) 0.0410(19) Uani 1 1 d U . .
C13 C 0.4469(5) 0.2717(4) 0.4928(13) 0.056(2) Uani 1 1 d U A .
H13B H 0.4115 0.2515 0.4871 0.067 Uiso 1 1 calc R . .
C14 C 0.5000 0.2426(6) 0.5000 0.061(3) Uani 1 2 d SU . .
C15 C 0.5000 0.1790(7) 0.5000 0.076(4) Uani 1 2 d SU . .
C16 C 0.0254(4) 0.4801(5) 0.1806(16) 0.044(3) Uani 0.50 1 d PDU . .
C17 C 0.0086(9) 0.4240(6) 0.227(2) 0.063(4) Uani 0.50 1 d PDU . .
C18 C -0.0830(5) 0.5000 0.1336(16) 0.054(3) Uani 1 2 d SDU . .
C19 C -0.0070(9) 0.5770(6) 0.131(3) 0.068(4) Uani 0.50 1 d PDU . .
C20 C 0.4574(7) 0.5000 0.7831(15) 0.037(4) Uani 0.50 2 d SPDU . 1
C21 C 0.5040(10) 0.5000 0.718(2) 0.050(6) Uani 0.50 2 d SPDU . 1
C22 C 0.4420(13) 0.5000 0.995(2) 0.050(5) Uani 0.50 2 d SPDU . 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
Dy1 O8 2.305(6) . ?
Dy1 O3' 2.310(19) . ?
Dy1 O1 2.325(8) . ?
Dy1 O7 2.341(6) . ?
Dy1 O3 2.354(14) 1_554 ?
Dy1 O5 2.362(6) . ?
Dy1 O9 2.384(6) . ?
Dy1 O10 2.495(11) . ?
Dy1 O11 2.572(18) . ?
Dy1 O12 2.742(11) . ?
Dy1 O11 2.809(17) 7_556 ?
Dy1 Dy2 3.7803(6) . ?
Dy1 H12A 2.5(2) . ?
Dy2 O2 2.312(7) 6_565 ?
Dy2 O2 2.312(7) . ?
Dy2 O14 2.373(9) . ?
Dy2 O13 2.375(10) . ?
Dy2 O7 2.395(6) . ?
Dy2 O7 2.395(6) 6_565 ?
Dy2 O8 2.396(6) 6_565 ?
Dy2 O8 2.396(6) . ?
Dy2 Dy1 3.7803(6) 6_565 ?
Dy2 Dy4 3.8261(9) . ?
Dy2 Dy3 3.8319(9) . ?
Dy2 H13A 2.53(14) . ?
Dy3 O17 2.318(8) . ?
Dy3 O4 2.369(7) 6_564 ?
Dy3 O4 2.369(7) 1_554 ?
Dy3 O9 2.379(6) 6_565 ?
Dy3 O9 2.379(6) . ?
Dy3 O7 2.410(6) 6_565 ?
Dy3 O7 2.410(6) . ?
Dy3 O15 2.457(10) . ?
Dy3 Dy4 3.7318(9) . ?
Dy3 Dy1 3.9167(6) 6_565 ?
Dy4 O19 2.26(2) . ?
Dy4 O6 2.304(6) 6_565 ?
Dy4 O6 2.304(6) . ?
Dy4 O9 2.357(6) . ?
Dy4 O9 2.357(6) 6_565 ?
Dy4 O8 2.410(6) 6_565 ?
Dy4 O8 2.410(6) . ?
Dy4 O16 2.447(11) . ?
Dy4 O18 2.449(17) . ?
N1 C9 1.316(13) . ?
N1 N2 1.347(13) . ?
N2 N3 1.309(13) . ?
N3 N4 1.338(13) . ?
N4 C9 1.335(13) . ?
N5 N6 1.320(8) . ?
N5 C15 1.324(14) . ?
N6 N6 1.35(3) 2_656 ?
N7 N7 0.87(2) 6_565 ?
N7 C16 0.994(10) 6_565 ?
N7 C16 1.340(8) . ?
N7 C18 1.480(8) . ?
N7 C19 1.485(8) . ?
N7 C17 1.51(2) 6_565 ?
N8 C20 1.304(8) . ?
N8 C22 1.462(9) . ?
N8 C22 1.82(4) 5_667 ?
O1 C1 1.253(13) . ?
O2 C1 1.234(12) . ?
O3 C2 1.23(2) . ?
O3 Dy1 2.354(14) 1_556 ?
O4 C2 1.265(19) . ?
O4 Dy3 2.369(7) 1_556 ?
O5 C10 1.263(11) . ?
O6 C10 1.240(11) . ?
O7 H7A 0.9800 . ?
O8 H8B 0.9800 . ?
O9 H9A 0.9800 . ?
O11 O11 0.73(3) 7_556 ?
O11 Dy1 2.809(17) 7_556 ?
O12 H12A 0.854(10) . ?
O13 H13A 0.849(10) . ?
O13 H13C 0.849(10) . ?
O14 H14A 0.850(9) . ?
O15 H15A 0.7(2) . ?
O16 H16A 0.7(2) . ?
O17 C16 1.239(8) 6_565 ?
O17 C16 1.239(8) . ?
O18 C20 1.225(9) . ?
C1 C3 1.481(14) . ?
C2 C5 1.522(19) . ?
C3 C8 1.390(14) . ?
C3 C4 1.399(14) . ?
C4 C5 1.383(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(16) . ?
C6 C7 1.410(14) . ?
C6 H6A 0.9300 . ?
C7 C8 1.381(14) . ?
C7 C9 1.462(14) . ?
C8 H8A 0.9300 . ?
C10 C12 1.505(12) . ?
C11 C12 1.384(11) . ?
C11 C12 1.384(11) 2_656 ?
C11 H11A 0.9300 . ?
C12 C13 1.375(13) . ?
C13 C14 1.386(12) . ?
C13 H13B 0.9300 . ?
C14 C13 1.386(12) 2_656 ?
C14 C15 1.48(2) . ?
C15 N5 1.324(14) 2_656 ?
C16 C16 0.93(2) 6_565 ?
C16 N7 0.994(10) 6_565 ?
C16 C17 1.500(9) . ?
C16 C19 1.54(2) 6_565 ?
C17 C19 1.01(3) 6_565 ?
C17 N7 1.51(2) 6_565 ?
C18 N7 1.480(8) 6_565 ?
C19 C17 1.01(3) 6_565 ?
C19 C16 1.54(2) 6_565 ?
C20 C21 1.487(8) . ?
C22 N8 1.82(4) 5_667 ?

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
O8 Dy1 O3' 146.8(5) . . ?
O8 Dy1 O1 88.2(3) . . ?
O3' Dy1 O1 124.8(5) . . ?
O8 Dy1 O7 70.5(2) . . ?
O3' Dy1 O7 105.0(7) . . ?
O1 Dy1 O7 85.1(2) . . ?
O8 Dy1 O3 142.7(4) . 1_554 ?
O3' Dy1 O3 20.4(6) . 1_554 ?
O1 Dy1 O3 118.5(4) . 1_554 ?
O7 Dy1 O3 85.3(4) . 1_554 ?
O8 Dy1 O5 88.6(2) . . ?
O3' Dy1 O5 77.0(7) . . ?
O1 Dy1 O5 123.4(3) . . ?
O7 Dy1 O5 144.8(2) . . ?
O3 Dy1 O5 96.2(4) 1_554 . ?
O8 Dy1 O9 69.1(2) . . ?
O3' Dy1 O9 78.8(5) . . ?
O1 Dy1 O9 148.5(2) . . ?
O7 Dy1 O9 67.2(2) . . ?
O3 Dy1 O9 75.5(4) 1_554 . ?
O5 Dy1 O9 79.0(2) . . ?
O8 Dy1 O10 133.2(3) . . ?
O3' Dy1 O10 70.9(6) . . ?
O1 Dy1 O10 60.7(4) . . ?
O7 Dy1 O10 72.7(3) . . ?
O3 Dy1 O10 58.4(5) 1_554 . ?
O5 Dy1 O10 137.0(3) . . ?
O9 Dy1 O10 120.2(3) . . ?
O8 Dy1 O11 143.9(3) . . ?
O3' Dy1 O11 60.5(7) . . ?
O1 Dy1 O11 75.6(5) . . ?
O7 Dy1 O11 137.7(4) . . ?
O3 Dy1 O11 72.1(4) 1_554 . ?
O5 Dy1 O11 74.7(5) . . ?
O9 Dy1 O11 135.2(4) . . ?
O10 Dy1 O11 65.0(5) . . ?
O8 Dy1 O12 72.5(3) . . ?
O3' Dy1 O12 123.9(7) . . ?
O1 Dy1 O12 61.7(3) . . ?
O7 Dy1 O12 130.4(3) . . ?
O3 Dy1 O12 141.8(4) 1_554 . ?
O5 Dy1 O12 63.5(3) . . ?
O9 Dy1 O12 126.1(3) . . ?
O10 Dy1 O12 113.6(4) . . ?
O11 Dy1 O12 71.4(4) . . ?
O8 Dy1 O11 129.4(3) . 7_556 ?
O3' Dy1 O11 74.3(7) . 7_556 ?
O1 Dy1 O11 67.8(4) . 7_556 ?
O7 Dy1 O11 143.5(4) . 7_556 ?
O3 Dy1 O11 86.8(4) 1_554 7_556 ?
O5 Dy1 O11 71.5(4) . 7_556 ?
O9 Dy1 O11 143.7(4) . 7_556 ?
O10 Dy1 O11 72.9(5) . 7_556 ?
O11 Dy1 O11 14.7(6) . 7_556 ?
O12 Dy1 O11 56.8(4) . 7_556 ?
O8 Dy1 Dy2 37.30(15) . . ?
O3' Dy1 Dy2 141.3(7) . . ?
O1 Dy1 Dy2 72.4(2) . . ?
O7 Dy1 Dy2 37.53(15) . . ?
O3 Dy1 Dy2 122.6(3) 1_554 . ?
O5 Dy1 Dy2 125.66(16) . . ?
O9 Dy1 Dy2 76.36(14) . . ?
O10 Dy1 Dy2 97.0(3) . . ?
O11 Dy1 Dy2 148.0(4) . . ?
O12 Dy1 Dy2 94.7(3) . . ?
O11 Dy1 Dy2 138.7(4) 7_556 . ?
O8 Dy1 H12A 76(5) . . ?
O3' Dy1 H12A 129(5) . . ?
O1 Dy1 H12A 43.7(7) . . ?
O7 Dy1 H12A 119(4) . . ?
O3 Dy1 H12A 141(5) 1_554 . ?
O5 Dy1 H12A 80.9(14) . . ?
O9 Dy1 H12A 140(4) . . ?
O10 Dy1 H12A 98(2) . . ?
O11 Dy1 H12A 70(5) . . ?
O12 Dy1 H12A 18.0(7) . . ?
O11 Dy1 H12A 55(5) 7_556 . ?
Dy2 Dy1 H12A 88(5) . . ?
O2 Dy2 O2 112.3(4) 6_565 . ?
O2 Dy2 O14 75.7(2) 6_565 . ?
O2 Dy2 O14 75.7(2) . . ?
O2 Dy2 O13 75.6(3) 6_565 . ?
O2 Dy2 O13 75.6(3) . . ?
O14 Dy2 O13 127.3(4) . . ?
O2 Dy2 O7 144.2(2) 6_565 . ?
O2 Dy2 O7 81.6(2) . . ?
O14 Dy2 O7 76.4(2) . . ?
O13 Dy2 O7 139.9(2) . . ?
O2 Dy2 O7 81.6(2) 6_565 6_565 ?
O2 Dy2 O7 144.2(2) . 6_565 ?
O14 Dy2 O7 76.4(2) . 6_565 ?
O13 Dy2 O7 139.9(2) . 6_565 ?
O7 Dy2 O7 70.4(3) . 6_565 ?
O2 Dy2 O8 82.1(2) 6_565 6_565 ?
O2 Dy2 O8 143.8(2) . 6_565 ?
O14 Dy2 O8 140.32(18) . 6_565 ?
O13 Dy2 O8 76.4(3) . 6_565 ?
O7 Dy2 O8 106.4(2) . 6_565 ?
O7 Dy2 O8 68.1(2) 6_565 6_565 ?
O2 Dy2 O8 143.8(2) 6_565 . ?
O2 Dy2 O8 82.1(2) . . ?
O14 Dy2 O8 140.32(18) . . ?
O13 Dy2 O8 76.4(3) . . ?
O7 Dy2 O8 68.1(2) . . ?
O7 Dy2 O8 106.4(2) 6_565 . ?
O8 Dy2 O8 69.4(3) 6_565 . ?
O2 Dy2 Dy1 179.2(2) 6_565 . ?
O2 Dy2 Dy1 67.28(18) . . ?
O14 Dy2 Dy1 104.75(12) . . ?
O13 Dy2 Dy1 103.56(17) . . ?
O7 Dy2 Dy1 36.54(15) . . ?
O7 Dy2 Dy1 99.15(15) 6_565 . ?
O8 Dy2 Dy1 97.92(14) 6_565 . ?
O8 Dy2 Dy1 35.67(14) . . ?
O2 Dy2 Dy1 67.28(18) 6_565 6_565 ?
O2 Dy2 Dy1 179.2(2) . 6_565 ?
O14 Dy2 Dy1 104.75(12) . 6_565 ?
O13 Dy2 Dy1 103.56(17) . 6_565 ?
O7 Dy2 Dy1 99.15(15) . 6_565 ?
O7 Dy2 Dy1 36.54(15) 6_565 6_565 ?
O8 Dy2 Dy1 35.67(14) 6_565 6_565 ?
O8 Dy2 Dy1 97.92(14) . 6_565 ?
Dy1 Dy2 Dy1 113.17(2) . 6_565 ?
O2 Dy2 Dy4 119.40(19) 6_565 . ?
O2 Dy2 Dy4 119.40(19) . . ?
O14 Dy2 Dy4 144.6(2) . . ?
O13 Dy2 Dy4 88.2(3) . . ?
O7 Dy2 Dy4 74.82(14) . . ?
O7 Dy2 Dy4 74.82(14) 6_565 . ?
O8 Dy2 Dy4 37.36(14) 6_565 . ?
O8 Dy2 Dy4 37.36(14) . . ?
Dy1 Dy2 Dy4 60.622(10) . . ?
Dy1 Dy2 Dy4 60.622(10) 6_565 . ?
O2 Dy2 Dy3 118.83(18) 6_565 . ?
O2 Dy2 Dy3 118.83(18) . . ?
O14 Dy2 Dy3 86.2(2) . . ?
O13 Dy2 Dy3 146.5(3) . . ?
O7 Dy2 Dy3 37.23(15) . . ?
O7 Dy2 Dy3 37.23(15) 6_565 . ?
O8 Dy2 Dy3 76.21(14) 6_565 . ?
O8 Dy2 Dy3 76.21(14) . . ?
Dy1 Dy2 Dy3 61.927(11) . . ?
Dy1 Dy2 Dy3 61.927(11) 6_565 . ?
Dy4 Dy2 Dy3 58.327(16) . . ?
O2 Dy2 H13A 66.4(5) 6_565 . ?
O2 Dy2 H13A 66.4(5) . . ?
O14 Dy2 H13A 107.7(11) . . ?
O13 Dy2 H13A 19.6(11) . . ?
O7 Dy2 H13A 144.78(15) . . ?
O7 Dy2 H13A 144.78(15) 6_565 . ?
O8 Dy2 H13A 92.4(9) 6_565 . ?
O8 Dy2 H13A 92.4(9) . . ?
Dy1 Dy2 H13A 112.8(5) . . ?
Dy1 Dy2 H13A 112.8(4) 6_565 . ?
Dy4 Dy2 H13A 107.8(11) . . ?
Dy3 Dy2 H13A 166.1(11) . . ?
O17 Dy3 O4 79.9(2) . 6_564 ?
O17 Dy3 O4 79.9(2) . 1_554 ?
O4 Dy3 O4 114.6(4) 6_564 1_554 ?
O17 Dy3 O9 140.18(17) . 6_565 ?
O4 Dy3 O9 76.0(2) 6_564 6_565 ?
O4 Dy3 O9 139.2(2) 1_554 6_565 ?
O17 Dy3 O9 140.18(17) . . ?
O4 Dy3 O9 139.2(2) 6_564 . ?
O4 Dy3 O9 76.0(2) 1_554 . ?
O9 Dy3 O9 72.8(3) 6_565 . ?
O17 Dy3 O7 80.3(3) . 6_565 ?
O4 Dy3 O7 84.2(2) 6_564 6_565 ?
O4 Dy3 O7 149.6(2) 1_554 6_565 ?
O9 Dy3 O7 66.2(2) 6_565 6_565 ?
O9 Dy3 O7 106.1(2) . 6_565 ?
O17 Dy3 O7 80.3(3) . . ?
O4 Dy3 O7 149.6(2) 6_564 . ?
O4 Dy3 O7 84.2(2) 1_554 . ?
O9 Dy3 O7 106.1(2) 6_565 . ?
O9 Dy3 O7 66.2(2) . . ?
O7 Dy3 O7 69.9(3) 6_565 . ?
O17 Dy3 O15 121.5(4) . . ?
O4 Dy3 O15 69.9(2) 6_564 . ?
O4 Dy3 O15 69.9(2) 1_554 . ?
O9 Dy3 O15 78.7(3) 6_565 . ?
O9 Dy3 O15 78.7(3) . . ?
O7 Dy3 O15 140.54(19) 6_565 . ?
O7 Dy3 O15 140.54(18) . . ?
O17 Dy3 Dy4 151.7(3) . . ?
O4 Dy3 Dy4 113.37(18) 6_564 . ?
O4 Dy3 Dy4 113.37(18) 1_554 . ?
O9 Dy3 Dy4 37.79(14) 6_565 . ?
O9 Dy3 Dy4 37.79(14) . . ?
O7 Dy3 Dy4 76.63(15) 6_565 . ?
O7 Dy3 Dy4 76.63(15) . . ?
O15 Dy3 Dy4 86.8(3) . . ?
O17 Dy3 Dy2 91.0(3) . . ?
O4 Dy3 Dy2 120.94(18) 6_564 . ?
O4 Dy3 Dy2 120.94(18) 1_554 . ?
O9 Dy3 Dy2 75.32(14) 6_565 . ?
O9 Dy3 Dy2 75.32(14) . . ?
O7 Dy3 Dy2 36.97(15) 6_565 . ?
O7 Dy3 Dy2 36.97(15) . . ?
O15 Dy3 Dy2 147.6(3) . . ?
Dy4 Dy3 Dy2 60.759(17) . . ?
O17 Dy3 Dy1 106.56(14) . 6_565 ?
O4 Dy3 Dy1 68.76(18) 6_564 6_565 ?
O4 Dy3 Dy1 173.39(18) 1_554 6_565 ?
O9 Dy3 Dy1 34.72(14) 6_565 6_565 ?
O9 Dy3 Dy1 97.73(14) . 6_565 ?
O7 Dy3 Dy1 33.89(14) 6_565 6_565 ?
O7 Dy3 Dy1 95.35(15) . 6_565 ?
O15 Dy3 Dy1 107.11(14) . 6_565 ?
Dy4 Dy3 Dy1 60.200(11) . 6_565 ?
Dy2 Dy3 Dy1 58.389(10) . 6_565 ?
O17 Dy3 Dy1 106.56(14) . . ?
O4 Dy3 Dy1 173.39(18) 6_564 . ?
O4 Dy3 Dy1 68.76(18) 1_554 . ?
O9 Dy3 Dy1 97.73(14) 6_565 . ?
O9 Dy3 Dy1 34.72(14) . . ?
O7 Dy3 Dy1 95.35(15) 6_565 . ?
O7 Dy3 Dy1 33.89(14) . . ?
O15 Dy3 Dy1 107.11(14) . . ?
Dy4 Dy3 Dy1 60.200(11) . . ?
Dy2 Dy3 Dy1 58.389(10) . . ?
Dy1 Dy3 Dy1 107.340(19) 6_565 . ?
O19 Dy4 O6 73.9(3) . 6_565 ?
O19 Dy4 O6 73.9(3) . . ?
O6 Dy4 O6 114.3(3) 6_565 . ?
O19 Dy4 O9 141.8(2) . . ?
O6 Dy4 O9 142.3(2) 6_565 . ?
O6 Dy4 O9 77.6(2) . . ?
O19 Dy4 O9 141.8(2) . 6_565 ?
O6 Dy4 O9 77.6(2) 6_565 6_565 ?
O6 Dy4 O9 142.3(2) . 6_565 ?
O9 Dy4 O9 73.6(3) . 6_565 ?
O19 Dy4 O8 83.8(5) . 6_565 ?
O6 Dy4 O8 82.9(2) 6_565 6_565 ?
O6 Dy4 O8 145.8(2) . 6_565 ?
O9 Dy4 O8 107.5(2) . 6_565 ?
O9 Dy4 O8 67.8(2) 6_565 6_565 ?
O19 Dy4 O8 83.8(5) . . ?
O6 Dy4 O8 145.8(2) 6_565 . ?
O6 Dy4 O8 82.9(2) . . ?
O9 Dy4 O8 67.8(2) . . ?
O9 Dy4 O8 107.5(2) 6_565 . ?
O8 Dy4 O8 68.9(3) 6_565 . ?
O19 Dy4 O16 116.2(7) . . ?
O6 Dy4 O16 72.8(2) 6_565 . ?
O6 Dy4 O16 72.8(2) . . ?
O9 Dy4 O16 77.8(3) . . ?
O9 Dy4 O16 77.8(3) 6_565 . ?
O8 Dy4 O16 141.34(19) 6_565 . ?
O8 Dy4 O16 141.34(19) . . ?
O19 Dy4 O18 14.1(6) . . ?
O6 Dy4 O18 81.1(3) 6_565 . ?
O6 Dy4 O18 81.1(3) . . ?
O9 Dy4 O18 136.5(3) . . ?
O9 Dy4 O18 136.5(2) 6_565 . ?
O8 Dy4 O18 72.3(4) 6_565 . ?
O8 Dy4 O18 72.3(4) . . ?
O16 Dy4 O18 130.3(5) . . ?
O19 Dy4 Dy3 158.1(6) . . ?
O6 Dy4 Dy3 115.54(17) 6_565 . ?
O6 Dy4 Dy3 115.54(17) . . ?
O9 Dy4 Dy3 38.21(14) . . ?
O9 Dy4 Dy3 38.21(14) 6_565 . ?
O8 Dy4 Dy3 78.18(14) 6_565 . ?
O8 Dy4 Dy3 78.18(14) . . ?
O16 Dy4 Dy3 85.7(3) . . ?
O18 Dy4 Dy3 144.0(4) . . ?
O19 Dy4 Dy2 97.2(6) . . ?
O6 Dy4 Dy2 119.84(17) 6_565 . ?
O6 Dy4 Dy2 119.84(17) . . ?
O9 Dy4 Dy2 75.65(14) . . ?
O9 Dy4 Dy2 75.65(14) 6_565 . ?
O8 Dy4 Dy2 37.11(14) 6_565 . ?
O8 Dy4 Dy2 37.11(14) . . ?
O16 Dy4 Dy2 146.6(3) . . ?
O18 Dy4 Dy2 83.1(4) . . ?
Dy3 Dy4 Dy2 60.914(18) . . ?
O19 Dy4 Dy1 108.0(3) . . ?
O6 Dy4 Dy1 177.80(17) 6_565 . ?
O6 Dy4 Dy1 67.58(16) . . ?
O9 Dy4 Dy1 36.15(15) . . ?
O9 Dy4 Dy1 100.23(14) 6_565 . ?
O8 Dy4 Dy1 96.15(14) 6_565 . ?
O8 Dy4 Dy1 34.60(14) . . ?
O16 Dy4 Dy1 107.04(16) . . ?
O18 Dy4 Dy1 100.5(2) . . ?
Dy3 Dy4 Dy1 62.288(12) . . ?
Dy2 Dy4 Dy1 59.099(11) . . ?
C9 N1 N2 104.8(9) . . ?
N3 N2 N1 109.0(9) . . ?
N2 N3 N4 109.7(9) . . ?
C9 N4 N3 104.3(9) . . ?
N6 N5 C15 105.5(11) . . ?
N5 N6 N6 108.2(9) . 2_656 ?
N7 N7 C16 91.6(11) 6_565 6_565 ?
N7 N7 C16 47.9(5) 6_565 . ?
C16 N7 C16 43.7(13) 6_565 . ?
N7 N7 C18 72.9(4) 6_565 . ?
C16 N7 C18 160.6(17) 6_565 . ?
C16 N7 C18 119.7(9) . . ?
N7 N7 C19 155.9(12) 6_565 . ?
C16 N7 C19 73.6(14) 6_565 . ?
C16 N7 C19 114.9(11) . . ?
C18 N7 C19 116.6(10) . . ?
N7 N7 C17 151.7(9) 6_565 6_565 ?
C16 N7 C17 70.1(11) 6_565 6_565 ?
C16 N7 C17 110.8(11) . 6_565 ?
C18 N7 C17 128.6(10) . 6_565 ?
C19 N7 C17 39.4(13) . 6_565 ?
C20 N8 C22 127.7(15) . . ?
C20 N8 C22 124.4(16) . 5_667 ?
C22 N8 C22 107.9(15) . 5_667 ?
C1 O1 Dy1 132.4(7) . . ?
C1 O2 Dy2 142.7(7) . . ?
C2 O3 Dy1 137.0(12) . 1_556 ?
C2 O4 Dy3 135.5(10) . 1_556 ?
C10 O5 Dy1 132.7(6) . . ?
C10 O6 Dy4 142.9(6) . . ?
Dy1 O7 Dy2 105.9(2) . . ?
Dy1 O7 Dy3 111.1(2) . . ?
Dy2 O7 Dy3 105.8(2) . . ?
Dy1 O7 H7A 111.3 . . ?
Dy2 O7 H7A 111.3 . . ?
Dy3 O7 H7A 111.3 . . ?
Dy1 O8 Dy2 107.0(2) . . ?
Dy1 O8 Dy4 109.0(2) . . ?
Dy2 O8 Dy4 105.5(2) . . ?
Dy1 O8 H8B 111.7 . . ?
Dy2 O8 H8B 111.7 . . ?
Dy4 O8 H8B 111.7 . . ?
Dy4 O9 Dy3 104.0(2) . . ?
Dy4 O9 Dy1 108.2(2) . . ?
Dy3 O9 Dy1 110.6(2) . . ?
Dy4 O9 H9A 111.3 . . ?
Dy3 O9 H9A 111.3 . . ?
Dy1 O9 H9A 111.3 . . ?
O11 O11 Dy1 101(3) 7_556 . ?
O11 O11 Dy1 64(3) 7_556 7_556 ?
Dy1 O11 Dy1 165.3(6) . 7_556 ?
Dy1 O12 H12A 65(10) . . ?
Dy2 O13 H13A 91(10) . . ?
Dy2 O13 H13C 159(10) . . ?
H13A O13 H13C 109.8(17) . . ?
Dy2 O14 H14A 100(10) . . ?
Dy3 O15 H15A 113(10) . . ?
Dy4 O16 H16A 117(10) . . ?
C16 O17 C16 43.9(11) 6_565 . ?
C16 O17 Dy3 156.2(7) 6_565 . ?
C16 O17 Dy3 156.2(7) . . ?
C20 O18 Dy4 133.7(13) . . ?
O2 C1 O1 123.3(10) . . ?
O2 C1 C3 118.8(10) . . ?
O1 C1 C3 117.8(9) . . ?
O3 C2 O4 124.4(15) . . ?
O3 C2 C5 121.8(15) . . ?
O4 C2 C5 113.8(14) . . ?
C8 C3 C4 119.0(9) . . ?
C8 C3 C1 122.1(9) . . ?
C4 C3 C1 118.7(9) . . ?
C5 C4 C3 120.7(10) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C6 C5 C4 119.2(10) . . ?
C6 C5 C2 119.0(11) . . ?
C4 C5 C2 121.4(11) . . ?
C5 C6 C7 121.5(10) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C8 C7 C6 118.1(10) . . ?
C8 C7 C9 122.7(9) . . ?
C6 C7 C9 118.9(9) . . ?
C7 C8 C3 121.4(9) . . ?
C7 C8 H8A 119.3 . . ?
C3 C8 H8A 119.3 . . ?
N1 C9 N4 112.1(9) . . ?
N1 C9 C7 124.2(9) . . ?
N4 C9 C7 123.6(9) . . ?
O6 C10 O5 125.0(8) . . ?
O6 C10 C12 116.7(8) . . ?
O5 C10 C12 118.3(8) . . ?
C12 C11 C12 121.3(12) . 2_656 ?
C12 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 2_656 . ?
C13 C12 C11 119.4(10) . . ?
C13 C12 C10 120.5(9) . . ?
C11 C12 C10 120.0(8) . . ?
C12 C13 C14 119.1(10) . . ?
C12 C13 H13B 120.4 . . ?
C14 C13 H13B 120.4 . . ?
C13 C14 C13 121.5(13) . 2_656 ?
C13 C14 C15 119.3(7) . . ?
C13 C14 C15 119.3(7) 2_656 . ?
N5 C15 N5 111.4(14) . 2_656 ?
N5 C15 C14 124.3(7) . . ?
N5 C15 C14 124.3(7) 2_656 . ?
C16 C16 N7 88.4(11) 6_565 6_565 ?
C16 C16 O17 68.1(5) 6_565 . ?
N7 C16 O17 151.5(18) 6_565 . ?
C16 C16 N7 47.9(5) 6_565 . ?
N7 C16 N7 40.6(12) 6_565 . ?
O17 C16 N7 114.1(10) . . ?
C16 C16 C17 150.4(11) 6_565 . ?
N7 C16 C17 71.4(14) 6_565 . ?
O17 C16 C17 122.4(12) . . ?
N7 C16 C17 109.2(10) . . ?
C16 C16 C19 149.8(9) 6_565 6_565 ?
N7 C16 C19 68.0(11) 6_565 6_565 ?
O17 C16 C19 139.3(11) . 6_565 ?
N7 C16 C19 106.5(10) . 6_565 ?
C17 C16 C19 38.8(13) . 6_565 ?
C19 C17 C16 72.5(16) 6_565 . ?
C19 C17 N7 68.9(12) 6_565 6_565 ?
C16 C17 N7 38.5(5) . 6_565 ?
N7 C18 N7 34.3(9) . 6_565 ?
C17 C19 N7 71.8(16) 6_565 . ?
C17 C19 C16 68.7(12) 6_565 6_565 ?
N7 C19 C16 38.4(5) . 6_565 ?
O18 C20 N8 120.6(12) . . ?
O18 C20 C21 122.8(12) . . ?
N8 C20 C21 116.7(12) . . ?
N8 C22 N8 72.1(15) . 5_667 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.837
_refine_diff_density_min         -2.193
_refine_diff_density_rms         0.211
####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1543235'
_audit_update_record             
;
2017-04-10 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H56.50 Gd5 N14.50 O30'
_chemical_formula_weight         1970.72

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   23.543(3)
_cell_length_b                   23.351(2)
_cell_length_c                   11.2607(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.208(4)
_cell_angle_gamma                90.00
_cell_volume                     5771.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3760
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5962
_exptl_absorpt_correction_T_max  0.6554
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30253
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5229
_reflns_number_gt                4848
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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)+(0.0204P)²+376.6122P] 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         5229
_refine_ls_number_parameters     447
_refine_ls_number_restraints     2131
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.201 0.000 187 35 ' '
2 0.500 0.299 0.000 187 35 ' '
3 0.500 0.701 0.000 187 35 ' '
4 0.000 0.799 0.000 187 35 ' '
_platon_squeeze_details          
;
;

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 0.24567(2) 0.362602(18) 0.48508(4) 0.02245(13) Uani 1 1 d U . .
Gd2 Gd 0.20922(3) 0.5000 0.62880(6) 0.02220(16) Uani 1 2 d SU . .
Gd3 Gd 0.18234(3) 0.5000 0.26596(6) 0.02935(18) Uani 1 2 d SU . .
Gd4 Gd 0.34279(3) 0.5000 0.50639(8) 0.03003(19) Uani 1 2 d SU . .
N1 N 0.1723(5) 0.1502(4) 1.0255(10) 0.046(2) Uani 1 1 d U . .
N2 N 0.1788(5) 0.0958(4) 0.9926(11) 0.050(2) Uani 1 1 d U . .
N3 N 0.1816(6) 0.0936(4) 0.8797(11) 0.058(2) Uani 1 1 d U . .
N4 N 0.1795(6) 0.1482(4) 0.8340(10) 0.058(2) Uani 1 1 d U . .
N5 N 0.4549(4) 0.1492(4) 0.5082(11) 0.046(2) Uani 1 1 d U . .
N6 N 0.4731(4) 0.0953(4) 0.5063(13) 0.057(3) Uani 1 1 d U . .
N7 N -0.0203(5) 0.5182(5) 0.1702(18) 0.043(4) Uani 0.50 1 d PDU . .
N8 N 0.4832(8) 0.5000 0.9189(16) 0.048(4) Uani 0.50 2 d SPDU . 1
O1 O 0.2048(4) 0.3398(3) 0.6431(7) 0.0393(15) Uani 1 1 d U . .
O2 O 0.1851(4) 0.4201(3) 0.7244(7) 0.0387(15) Uani 1 1 d U . .
O3 O 0.2044(7) 0.3383(6) 1.2640(13) 0.033(2) Uani 0.50 1 d PU . 1
O3' O 0.0983(8) 0.3393(8) 1.1560(16) 0.052(4) Uani 0.50 1 d PU A 2
O4 O 0.1566(4) 0.4150(3) 1.1422(7) 0.0407(16) Uani 1 1 d U . .
O5 O 0.3464(3) 0.3374(3) 0.4923(8) 0.0350(14) Uani 1 1 d U . .
O6 O 0.3987(3) 0.4178(3) 0.5116(9) 0.0435(16) Uani 1 1 d U B .
O7 O 0.1765(3) 0.4403(3) 0.4392(6) 0.0211(12) Uani 1 1 d U . .
H7A H 0.1348 0.4266 0.4202 0.025 Uiso 1 1 calc R B .
O8 O 0.2911(3) 0.4409(2) 0.6148(6) 0.0215(12) Uani 1 1 d U . .
H8B H 0.3188 0.4287 0.6991 0.026 Uiso 1 1 calc R . .
O9 O 0.2690(3) 0.4386(3) 0.3625(6) 0.0253(12) Uani 1 1 d U . .
H9A H 0.2838 0.4229 0.2983 0.030 Uiso 1 1 calc R . .
O10 O 0.1405(4) 0.3190(3) 0.4003(8) 0.0465(19) Uani 1 1 d U . .
O11 O 0.2438(8) 0.2528(7) 0.4553(13) 0.041(3) Uani 0.50 1 d PU . .
O12 O 0.3223(5) 0.3196(5) 0.7131(10) 0.079(3) Uani 1 1 d U . .
O13 O 0.2835(5) 0.5000 0.8433(10) 0.041(2) Uani 1 2 d SDU . .
H13A H 0.293(6) 0.5000 0.923(2) 0.061 Uiso 1 2 d SD . .
H13C H 0.316(4) 0.5000 0.826(13) 0.061 Uiso 1 2 d SD . .
O14 O 0.1001(4) 0.5000 0.5587(11) 0.034(2) Uani 1 2 d SDU . .
H14A H 0.099(6) 0.5000 0.633(5) 0.051 Uiso 1 2 d SD . .
H14B H 0.1369(19) 0.5000 0.563(12) 0.051 Uiso 1 2 d SD . .
O15 O 0.2315(5) 0.5000 0.1025(10) 0.038(2) Uani 1 2 d SU . .
O16 O 0.3718(6) 0.5000 0.3131(12) 0.046(3) Uani 1 2 d SU B .
O17 O 0.0768(4) 0.5000 0.2145(11) 0.047(2) Uani 1 2 d SDU . .
O18 O 0.4083(7) 0.5000 0.7338(19) 0.040(3) Uani 0.50 2 d SPDU B 1
O19 O 0.4271(10) 0.5000 0.680(2) 0.040(3) Uani 0.50 2 d SPU B 2
C1 C 0.1901(5) 0.3669(4) 0.7261(10) 0.0331(18) Uani 1 1 d U B .
C2 C 0.1817(11) 0.3651(9) 1.162(2) 0.033(3) Uani 0.50 1 d PU . 1
C2' C 0.1321(12) 0.3632(10) 1.108(2) 0.041(3) Uani 0.50 1 d PU A 2
C3 C 0.1767(5) 0.3334(4) 0.8237(10) 0.0329(17) Uani 1 1 d U . .
C4 C 0.1707(5) 0.3627(5) 0.9254(10) 0.0374(18) Uani 1 1 d U B .
H4A H 0.1690 0.4024 0.9238 0.045 Uiso 1 1 calc R . .
C5 C 0.1672(7) 0.3338(5) 1.0285(12) 0.048(2) Uani 1 1 d U . .
C6 C 0.1670(7) 0.2735(5) 1.0262(12) 0.051(2) Uani 1 1 d U B .
H6A H 0.1652 0.2534 1.0960 0.061 Uiso 1 1 calc R . .
C7 C 0.1696(6) 0.2437(4) 0.9232(11) 0.0394(18) Uani 1 1 d U . .
C8 C 0.1765(5) 0.2741(4) 0.8250(10) 0.0330(17) Uani 1 1 d U B .
H8A H 0.1812 0.2543 0.7574 0.040 Uiso 1 1 calc R . .
C9 C 0.1726(6) 0.1807(5) 0.9275(11) 0.042(2) Uani 1 1 d U B .
C10 C 0.3937(5) 0.3645(4) 0.5005(11) 0.0303(17) Uani 1 1 d U B .
C11 C 0.5000 0.3619(6) 0.5000 0.032(2) Uani 1 2 d SU . .
H11A H 0.5000 0.4017 0.5000 0.039 Uiso 1 2 calc SR . .
C12 C 0.4489(5) 0.3328(4) 0.4978(11) 0.0332(18) Uani 1 1 d U . .
C13 C 0.4483(5) 0.2735(4) 0.4947(11) 0.0331(19) Uani 1 1 d U B .
H13B H 0.4132 0.2535 0.4890 0.040 Uiso 1 1 calc R . .
C14 C 0.5000 0.2444(5) 0.5000 0.033(2) Uani 1 2 d SU . .
C15 C 0.5000 0.1813(6) 0.5000 0.035(3) Uani 1 2 d SU . .
C16 C 0.0246(5) 0.4823(5) 0.185(2) 0.042(4) Uani 0.50 1 d PDU . .
C17 C 0.0125(9) 0.4201(5) 0.192(3) 0.053(4) Uani 0.50 1 d PDU . .
C18 C -0.0840(5) 0.5000 0.1413(19) 0.054(4) Uani 1 2 d SDU . .
C19 C -0.0135(9) 0.5804(5) 0.155(3) 0.056(4) Uani 0.50 1 d PDU . .
C20 C 0.4631(7) 0.5000 0.7942(16) 0.035(4) Uani 0.50 2 d SPDU B 1
C21 C 0.5102(10) 0.5000 0.735(2) 0.042(6) Uani 0.50 2 d SPDU B 1
C22 C 0.4435(12) 0.5000 0.994(2) 0.041(5) Uani 0.50 2 d SPDU . 1
O3'' O 0.2386(7) 0.3094(7) 1.2993(15) 0.044(3) Uiso 0.50 1 d PU . .


_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 O8 2.343(6) . ?
Gd1 O7 2.366(6) . ?
Gd1 O3 2.390(13) 1_554 ?
Gd1 O1 2.370(7) . ?
Gd1 O3'' 2.387(16) 1_554 ?
Gd1 O5 2.417(7) . ?
Gd1 O9 2.429(6) . ?
Gd1 O10 2.522(8) . ?
Gd1 O11 2.583(15) . ?
Gd1 O12 2.740(10) . ?
Gd1 O11 2.767(15) 7_556 ?
Gd1 Gd2 3.8280(6) . ?
Gd2 O2 2.324(7) 6_565 ?
Gd2 O2 2.324(7) . ?
Gd2 O14 2.400(9) . ?
Gd2 O13 2.416(11) . ?
Gd2 O8 2.421(6) 6_565 ?
Gd2 O8 2.421(6) . ?
Gd2 O7 2.430(6) . ?
Gd2 O7 2.430(6) 6_565 ?
Gd2 Gd1 3.8280(6) 6_565 ?
Gd2 Gd4 3.8633(10) . ?
Gd2 Gd3 3.9017(10) . ?
Gd2 H14A 2.62(11) . ?
Gd2 H14B 1.59(5) . ?
Gd3 O17 2.338(9) . ?
Gd3 O4 2.375(7) 1_554 ?
Gd3 O4 2.375(7) 6_564 ?
Gd3 O9 2.407(6) 6_565 ?
Gd3 O9 2.407(6) . ?
Gd3 O7 2.442(6) 6_565 ?
Gd3 O7 2.442(6) . ?
Gd3 O15 2.504(9) . ?
Gd3 Gd4 3.7684(11) . ?
Gd3 Gd1 3.9929(7) 6_565 ?
Gd4 O19 2.23(2) . ?
Gd4 O6 2.316(7) 6_565 ?
Gd4 O6 2.316(7) . ?
Gd4 O9 2.381(7) . ?
Gd4 O9 2.381(7) 6_565 ?
Gd4 O8 2.440(6) 6_565 ?
Gd4 O8 2.440(6) . ?
Gd4 O18 2.466(18) . ?
Gd4 O16 2.506(11) . ?
N1 C9 1.317(14) . ?
N1 N2 1.347(13) . ?
N2 N3 1.298(15) . ?
N3 N4 1.371(14) . ?
N4 C9 1.354(14) . ?
N5 C15 1.330(12) . ?
N5 N6 1.334(13) . ?
N6 N6 1.33(2) 2_656 ?
N7 N7 0.85(2) 6_565 ?
N7 C16 1.009(10) 6_565 ?
N7 C16 1.313(8) . ?
N7 C19 1.476(8) . ?
N7 C18 1.479(8) . ?
N7 C17 1.61(2) 6_565 ?
N8 C20 1.310(8) . ?
N8 C22 1.466(9) . ?
N8 C22 1.65(4) 5_667 ?
N8 N8 1.71(3) 5_667 ?
O1 C1 1.276(12) . ?
O2 C1 1.247(12) . ?
O3 O3'' 1.02(2) . ?
O3 C2 1.24(3) . ?
O3 Gd1 2.390(13) 1_556 ?
O3' C2' 1.24(3) . ?
O4 C2 1.29(2) . ?
O4 C2' 1.33(2) . ?
O4 Gd3 2.375(7) 1_556 ?
O5 C10 1.254(12) . ?
O6 C10 1.253(12) . ?
O7 H7A 0.9800 . ?
O8 H8B 0.9800 . ?
O9 H9A 0.9800 . ?
O11 O11 0.95(3) 7_556 ?
O11 Gd1 2.767(15) 7_556 ?
O13 H13A 0.849(9) . ?
O13 H13C 0.849(9) . ?
O14 H14A 0.849(9) . ?
O14 H14B 0.850(9) . ?
O17 C16 1.223(8) 6_565 ?
O17 C16 1.223(8) . ?
O18 C20 1.222(8) . ?
C1 C3 1.474(13) . ?
C2 C5 1.60(2) . ?
C2' C5 1.58(2) . ?
C3 C8 1.386(14) . ?
C3 C4 1.384(14) . ?
C4 C5 1.371(15) . ?
C4 H4A 0.9300 . ?
C5 C6 1.408(16) . ?
C6 C7 1.372(16) . ?
C6 H6A 0.9300 . ?
C7 C8 1.373(14) . ?
C7 C9 1.471(14) . ?
C8 H8A 0.9300 . ?
C10 C12 1.506(13) . ?
C11 C12 1.373(12) . ?
C11 C12 1.373(12) 2_656 ?
C11 H11A 0.9300 . ?
C12 C13 1.385(13) . ?
C13 C14 1.376(11) . ?
C13 H13B 0.9300 . ?
C14 C13 1.376(11) 2_656 ?
C14 C15 1.472(18) . ?
C15 N5 1.330(12) 2_656 ?
C16 C16 0.83(2) 6_565 ?
C16 N7 1.009(10) 6_565 ?
C16 C17 1.487(8) . ?
C16 C19 1.68(2) 6_565 ?
C17 C19 0.60(2) 6_565 ?
C17 N7 1.61(2) 6_565 ?
C18 N7 1.479(8) 6_565 ?
C19 C17 0.60(3) 6_565 ?
C19 C16 1.68(2) 6_565 ?
C20 C21 1.486(8) . ?
C22 N8 1.65(4) 5_667 ?
O3'' Gd1 2.387(16) 1_556 ?

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
O8 Gd1 O7 70.2(2) . . ?
O8 Gd1 O3 139.1(3) . 1_554 ?
O7 Gd1 O3 88.1(4) . 1_554 ?
O8 Gd1 O1 85.7(2) . . ?
O7 Gd1 O1 84.4(2) . . ?
O3 Gd1 O1 127.3(4) 1_554 . ?
O8 Gd1 O3'' 145.5(4) . 1_554 ?
O7 Gd1 O3'' 112.6(4) . 1_554 ?
O3 Gd1 O3'' 24.6(5) 1_554 1_554 ?
O1 Gd1 O3'' 128.5(4) . 1_554 ?
O8 Gd1 O5 87.1(2) . . ?
O7 Gd1 O5 141.6(2) . . ?
O3 Gd1 O5 90.1(4) 1_554 . ?
O1 Gd1 O5 125.5(3) . . ?
O3'' Gd1 O5 70.0(4) 1_554 . ?
O8 Gd1 O9 68.8(2) . . ?
O7 Gd1 O9 66.1(2) . . ?
O3 Gd1 O9 70.8(3) 1_554 . ?
O1 Gd1 O9 145.9(2) . . ?
O3'' Gd1 O9 80.8(4) 1_554 . ?
O5 Gd1 O9 77.1(2) . . ?
O8 Gd1 O10 135.6(2) . . ?
O7 Gd1 O10 73.9(3) . . ?
O3 Gd1 O10 62.4(4) 1_554 . ?
O1 Gd1 O10 65.4(3) . . ?
O3'' Gd1 O10 73.2(4) 1_554 . ?
O5 Gd1 O10 137.0(3) . . ?
O9 Gd1 O10 118.1(2) . . ?
O8 Gd1 O11 146.9(4) . . ?
O7 Gd1 O11 139.0(4) . . ?
O3 Gd1 O11 69.4(4) 1_554 . ?
O1 Gd1 O11 83.2(4) . . ?
O3'' Gd1 O11 51.5(5) 1_554 . ?
O5 Gd1 O11 74.5(4) . . ?
O9 Gd1 O11 130.3(4) . . ?
O10 Gd1 O11 65.3(4) . . ?
O8 Gd1 O12 72.8(3) . . ?
O7 Gd1 O12 130.8(3) . . ?
O3 Gd1 O12 140.4(4) 1_554 . ?
O1 Gd1 O12 61.5(3) . . ?
O3'' Gd1 O12 116.4(5) 1_554 . ?
O5 Gd1 O12 64.8(3) . . ?
O9 Gd1 O12 126.4(3) . . ?
O10 Gd1 O12 115.5(3) . . ?
O11 Gd1 O12 74.5(4) . . ?
O8 Gd1 O11 128.9(3) . 7_556 ?
O7 Gd1 O11 142.5(4) . 7_556 ?
O3 Gd1 O11 89.4(4) 1_554 7_556 ?
O1 Gd1 O11 67.9(4) . 7_556 ?
O3'' Gd1 O11 71.2(5) 1_554 7_556 ?
O5 Gd1 O11 75.8(4) . 7_556 ?
O9 Gd1 O11 146.1(4) . 7_556 ?
O10 Gd1 O11 71.8(4) . 7_556 ?
O11 Gd1 O11 20.1(6) . 7_556 ?
O12 Gd1 O11 56.3(4) . 7_556 ?
O8 Gd1 Gd2 37.23(15) . . ?
O7 Gd1 Gd2 37.63(15) . . ?
O3 Gd1 Gd2 124.8(3) 1_554 . ?
O1 Gd1 Gd2 69.95(18) . . ?
O3'' Gd1 Gd2 148.4(4) 1_554 . ?
O5 Gd1 Gd2 123.88(17) . . ?
O9 Gd1 Gd2 76.09(14) . . ?
O10 Gd1 Gd2 99.1(2) . . ?
O11 Gd1 Gd2 153.0(4) . . ?
O12 Gd1 Gd2 94.8(2) . . ?
O11 Gd1 Gd2 136.7(3) 7_556 . ?
O2 Gd2 O2 106.7(4) 6_565 . ?
O2 Gd2 O14 74.9(3) 6_565 . ?
O2 Gd2 O14 74.9(3) . . ?
O2 Gd2 O13 75.3(3) 6_565 . ?
O2 Gd2 O13 75.3(3) . . ?
O14 Gd2 O13 129.1(4) . . ?
O2 Gd2 O8 84.6(2) 6_565 6_565 ?
O2 Gd2 O8 145.2(3) . 6_565 ?
O14 Gd2 O8 139.58(19) . 6_565 ?
O13 Gd2 O8 76.1(3) . 6_565 ?
O2 Gd2 O8 145.2(3) 6_565 . ?
O2 Gd2 O8 84.6(2) . . ?
O14 Gd2 O8 139.58(19) . . ?
O13 Gd2 O8 76.1(3) . . ?
O8 Gd2 O8 69.5(3) 6_565 . ?
O2 Gd2 O7 144.5(2) 6_565 . ?
O2 Gd2 O7 83.9(2) . . ?
O14 Gd2 O7 75.5(3) . . ?
O13 Gd2 O7 139.7(2) . . ?
O8 Gd2 O7 106.1(2) 6_565 . ?
O8 Gd2 O7 67.8(2) . . ?
O2 Gd2 O7 83.9(2) 6_565 6_565 ?
O2 Gd2 O7 144.5(2) . 6_565 ?
O14 Gd2 O7 75.5(3) . 6_565 ?
O13 Gd2 O7 139.7(2) . 6_565 ?
O8 Gd2 O7 67.8(2) 6_565 6_565 ?
O8 Gd2 O7 106.1(2) . 6_565 ?
O7 Gd2 O7 70.0(3) . 6_565 ?
O2 Gd2 Gd1 176.41(19) 6_565 . ?
O2 Gd2 Gd1 69.70(19) . . ?
O14 Gd2 Gd1 103.77(14) . . ?
O13 Gd2 Gd1 103.35(15) . . ?
O8 Gd2 Gd1 98.34(14) 6_565 . ?
O8 Gd2 Gd1 35.84(14) . . ?
O7 Gd2 Gd1 36.47(14) . . ?
O7 Gd2 Gd1 99.07(14) 6_565 . ?
O2 Gd2 Gd1 69.70(19) 6_565 6_565 ?
O2 Gd2 Gd1 176.41(19) . 6_565 ?
O14 Gd2 Gd1 103.77(14) . 6_565 ?
O13 Gd2 Gd1 103.35(15) . 6_565 ?
O8 Gd2 Gd1 35.84(14) 6_565 6_565 ?
O8 Gd2 Gd1 98.34(14) . 6_565 ?
O7 Gd2 Gd1 99.07(14) . 6_565 ?
O7 Gd2 Gd1 36.47(15) 6_565 6_565 ?
Gd1 Gd2 Gd1 113.89(2) . 6_565 ?
O2 Gd2 Gd4 122.2(2) 6_565 . ?
O2 Gd2 Gd4 122.2(2) . . ?
O14 Gd2 Gd4 142.7(3) . . ?
O13 Gd2 Gd4 88.2(3) . . ?
O8 Gd2 Gd4 37.55(14) 6_565 . ?
O8 Gd2 Gd4 37.55(14) . . ?
O7 Gd2 Gd4 74.13(14) . . ?
O7 Gd2 Gd4 74.13(14) 6_565 . ?
Gd1 Gd2 Gd4 60.876(11) . . ?
Gd1 Gd2 Gd4 60.876(11) 6_565 . ?
O2 Gd2 Gd3 120.71(18) 6_565 . ?
O2 Gd2 Gd3 120.71(18) . . ?
O14 Gd2 Gd3 84.7(3) . . ?
O13 Gd2 Gd3 146.3(3) . . ?
O8 Gd2 Gd3 76.32(15) 6_565 . ?
O8 Gd2 Gd3 76.32(15) . . ?
O7 Gd2 Gd3 36.89(14) . . ?
O7 Gd2 Gd3 36.88(14) 6_565 . ?
Gd1 Gd2 Gd3 62.196(12) . . ?
Gd1 Gd2 Gd3 62.196(12) 6_565 . ?
Gd4 Gd2 Gd3 58.063(19) . . ?
O2 Gd2 H14A 65.2(6) 6_565 . ?
O2 Gd2 H14A 65.2(6) . . ?
O14 Gd2 H14A 18.8(11) . . ?
O13 Gd2 H14A 110.3(12) . . ?
O8 Gd2 H14A 145.11(17) 6_565 . ?
O8 Gd2 H14A 145.11(18) . . ?
O7 Gd2 H14A 90.9(10) . . ?
O7 Gd2 H14A 90.9(10) 6_565 . ?
Gd1 Gd2 H14A 112.6(5) . . ?
Gd1 Gd2 H14A 112.6(5) 6_565 . ?
Gd4 Gd2 H14A 161.5(12) . . ?
Gd3 Gd2 H14A 103.5(12) . . ?
O2 Gd2 H14B 79(2) 6_565 . ?
O2 Gd2 H14B 79(2) . . ?
O14 Gd2 H14B 8(4) . . ?
O13 Gd2 H14B 137(4) . . ?
O8 Gd2 H14B 135(2) 6_565 . ?
O8 Gd2 H14B 135(2) . . ?
O7 Gd2 H14B 69(3) . . ?
O7 Gd2 H14B 69(3) 6_565 . ?
Gd1 Gd2 H14B 100(2) . . ?
Gd1 Gd2 H14B 100(2) 6_565 . ?
Gd4 Gd2 H14B 135(4) . . ?
Gd3 Gd2 H14B 77(4) . . ?
H14A Gd2 H14B 27(5) . . ?
O17 Gd3 O4 80.3(3) . 1_554 ?
O17 Gd3 O4 80.3(3) . 6_564 ?
O4 Gd3 O4 113.4(4) 1_554 6_564 ?
O17 Gd3 O9 139.69(19) . 6_565 ?
O4 Gd3 O9 139.3(2) 1_554 6_565 ?
O4 Gd3 O9 76.2(3) 6_564 6_565 ?
O17 Gd3 O9 139.69(19) . . ?
O4 Gd3 O9 76.2(3) 1_554 . ?
O4 Gd3 O9 139.3(2) 6_564 . ?
O9 Gd3 O9 73.2(3) 6_565 . ?
O17 Gd3 O7 80.6(3) . 6_565 ?
O4 Gd3 O7 150.5(2) 1_554 6_565 ?
O4 Gd3 O7 85.1(2) 6_564 6_565 ?
O9 Gd3 O7 65.3(2) 6_565 6_565 ?
O9 Gd3 O7 105.2(2) . 6_565 ?
O17 Gd3 O7 80.6(3) . . ?
O4 Gd3 O7 85.1(2) 1_554 . ?
O4 Gd3 O7 150.5(2) 6_564 . ?
O9 Gd3 O7 105.2(2) 6_565 . ?
O9 Gd3 O7 65.3(2) . . ?
O7 Gd3 O7 69.7(3) 6_565 . ?
O17 Gd3 O15 123.4(4) . . ?
O4 Gd3 O15 69.9(2) 1_554 . ?
O4 Gd3 O15 69.9(2) 6_564 . ?
O9 Gd3 O15 77.9(3) 6_565 . ?
O9 Gd3 O15 77.9(3) . . ?
O7 Gd3 O15 139.61(19) 6_565 . ?
O7 Gd3 O15 139.61(19) . . ?
O17 Gd3 Gd4 151.3(3) . . ?
O4 Gd3 Gd4 113.5(2) 1_554 . ?
O4 Gd3 Gd4 113.5(2) 6_564 . ?
O9 Gd3 Gd4 37.85(15) 6_565 . ?
O9 Gd3 Gd4 37.85(15) . . ?
O7 Gd3 Gd4 75.95(15) 6_565 . ?
O7 Gd3 Gd4 75.95(15) . . ?
O15 Gd3 Gd4 85.3(3) . . ?
O17 Gd3 Gd2 90.8(3) . . ?
O4 Gd3 Gd2 121.65(18) 1_554 . ?
O4 Gd3 Gd2 121.65(18) 6_564 . ?
O9 Gd3 Gd2 74.77(15) 6_565 . ?
O9 Gd3 Gd2 74.77(15) . . ?
O7 Gd3 Gd2 36.69(14) 6_565 . ?
O7 Gd3 Gd2 36.69(14) . . ?
O15 Gd3 Gd2 145.8(3) . . ?
Gd4 Gd3 Gd2 60.46(2) . . ?
O17 Gd3 Gd1 106.19(17) . 6_565 ?
O4 Gd3 Gd1 173.4(2) 1_554 6_565 ?
O4 Gd3 Gd1 69.50(18) 6_564 6_565 ?
O9 Gd3 Gd1 34.53(14) 6_565 6_565 ?
O9 Gd3 Gd1 97.70(16) . 6_565 ?
O7 Gd3 Gd1 33.25(14) 6_565 6_565 ?
O7 Gd3 Gd1 94.67(14) . 6_565 ?
O15 Gd3 Gd1 106.60(15) . 6_565 ?
Gd4 Gd3 Gd1 60.188(13) . 6_565 ?
Gd2 Gd3 Gd1 57.996(12) . 6_565 ?
O17 Gd3 Gd1 106.19(17) . . ?
O4 Gd3 Gd1 69.50(18) 1_554 . ?
O4 Gd3 Gd1 173.4(2) 6_564 . ?
O9 Gd3 Gd1 97.70(15) 6_565 . ?
O9 Gd3 Gd1 34.53(14) . . ?
O7 Gd3 Gd1 94.67(14) 6_565 . ?
O7 Gd3 Gd1 33.25(14) . . ?
O15 Gd3 Gd1 106.60(15) . . ?
Gd4 Gd3 Gd1 60.188(13) . . ?
Gd2 Gd3 Gd1 57.996(12) . . ?
Gd1 Gd3 Gd1 106.94(2) 6_565 . ?
O19 Gd4 O6 70.1(4) . 6_565 ?
O19 Gd4 O6 70.1(4) . . ?
O6 Gd4 O6 111.9(4) 6_565 . ?
O19 Gd4 O9 142.88(16) . . ?
O6 Gd4 O9 141.7(3) 6_565 . ?
O6 Gd4 O9 77.7(3) . . ?
O19 Gd4 O9 142.88(16) . 6_565 ?
O6 Gd4 O9 77.7(3) 6_565 6_565 ?
O6 Gd4 O9 141.7(3) . 6_565 ?
O9 Gd4 O9 74.1(3) . 6_565 ?
O19 Gd4 O8 90.4(5) . 6_565 ?
O6 Gd4 O8 84.3(2) 6_565 6_565 ?
O6 Gd4 O8 146.9(3) . 6_565 ?
O9 Gd4 O8 107.9(2) . 6_565 ?
O9 Gd4 O8 68.0(2) 6_565 6_565 ?
O19 Gd4 O8 90.4(5) . . ?
O6 Gd4 O8 146.9(3) 6_565 . ?
O6 Gd4 O8 84.3(2) . . ?
O9 Gd4 O8 68.0(2) . . ?
O9 Gd4 O8 107.9(2) 6_565 . ?
O8 Gd4 O8 68.9(3) 6_565 . ?
O19 Gd4 O18 20.5(6) . . ?
O6 Gd4 O18 80.6(3) 6_565 . ?
O6 Gd4 O18 80.6(3) . . ?
O9 Gd4 O18 137.3(3) . . ?
O9 Gd4 O18 137.3(3) 6_565 . ?
O8 Gd4 O18 73.6(4) 6_565 . ?
O8 Gd4 O18 73.6(4) . . ?
O19 Gd4 O16 109.2(7) . . ?
O6 Gd4 O16 72.0(3) 6_565 . ?
O6 Gd4 O16 72.0(3) . . ?
O9 Gd4 O16 76.7(3) . . ?
O9 Gd4 O16 76.7(3) 6_565 . ?
O8 Gd4 O16 140.96(19) 6_565 . ?
O8 Gd4 O16 140.96(19) . . ?
O18 Gd4 O16 129.6(5) . . ?
O19 Gd4 Gd3 167.0(6) . . ?
O6 Gd4 Gd3 115.5(2) 6_565 . ?
O6 Gd4 Gd3 115.5(2) . . ?
O9 Gd4 Gd3 38.34(15) . . ?
O9 Gd4 Gd3 38.34(15) 6_565 . ?
O8 Gd4 Gd3 78.90(15) 6_565 . ?
O8 Gd4 Gd3 78.90(15) . . ?
O18 Gd4 Gd3 146.5(4) . . ?
O16 Gd4 Gd3 83.9(3) . . ?
O19 Gd4 Gd2 105.5(6) . . ?
O6 Gd4 Gd2 121.3(2) 6_565 . ?
O6 Gd4 Gd2 121.3(2) . . ?
O9 Gd4 Gd2 75.80(14) . . ?
O9 Gd4 Gd2 75.80(14) 6_565 . ?
O8 Gd4 Gd2 37.20(14) 6_565 . ?
O8 Gd4 Gd2 37.20(14) . . ?
O18 Gd4 Gd2 85.0(4) . . ?
O16 Gd4 Gd2 145.3(3) . . ?
Gd3 Gd4 Gd2 61.48(2) . . ?
O19 Gd4 Gd1 111.7(3) . . ?
O6 Gd4 Gd1 178.0(2) 6_565 . ?
O6 Gd4 Gd1 68.58(19) . . ?
O9 Gd4 Gd1 36.31(15) . . ?
O9 Gd4 Gd1 100.75(15) 6_565 . ?
O8 Gd4 Gd1 96.23(14) 6_565 . ?
O8 Gd4 Gd1 34.63(14) . . ?
O18 Gd4 Gd1 101.3(2) . . ?
O16 Gd4 Gd1 106.53(15) . . ?
Gd3 Gd4 Gd1 62.763(13) . . ?
Gd2 Gd4 Gd1 59.115(12) . . ?
C9 N1 N2 104.2(9) . . ?
N3 N2 N1 111.0(9) . . ?
N2 N3 N4 108.8(9) . . ?
C9 N4 N3 103.2(10) . . ?
C15 N5 N6 105.2(9) . . ?
N5 N6 N6 109.0(6) . 2_656 ?
N7 N7 C16 89.3(11) 6_565 6_565 ?
N7 N7 C16 50.2(6) 6_565 . ?
C16 N7 C16 39.1(13) 6_565 . ?
N7 N7 C19 169.4(13) 6_565 . ?
C16 N7 C19 83.1(15) 6_565 . ?
C16 N7 C19 121.8(11) . . ?
N7 N7 C18 73.3(4) 6_565 . ?
C16 N7 C18 162.2(16) 6_565 . ?
C16 N7 C18 123.4(8) . . ?
C19 N7 C18 113.7(9) . . ?
N7 N7 C17 153.5(7) 6_565 6_565 ?
C16 N7 C17 64.6(11) 6_565 6_565 ?
C16 N7 C17 103.5(10) . 6_565 ?
C19 N7 C17 22.0(10) . 6_565 ?
C18 N7 C17 133.1(9) . 6_565 ?
C20 N8 C22 124.0(14) . . ?
C20 N8 C22 122.2(17) . 5_667 ?
C22 N8 C22 113.9(16) . 5_667 ?
C20 N8 N8 174.0(19) . 5_667 ?
C22 N8 N8 62.1(17) . 5_667 ?
C22 N8 N8 51.8(10) 5_667 5_667 ?
C1 O1 Gd1 136.8(6) . . ?
C1 O2 Gd2 140.2(7) . . ?
O3'' O3 C2 135.4(19) . . ?
O3'' O3 Gd1 77.5(12) . 1_556 ?
C2 O3 Gd1 135.9(13) . 1_556 ?
C2 O4 C2' 49.7(14) . . ?
C2 O4 Gd3 130.5(11) . 1_556 ?
C2' O4 Gd3 156.6(11) . 1_556 ?
C10 O5 Gd1 135.5(6) . . ?
C10 O6 Gd4 142.1(7) . . ?
Gd1 O7 Gd2 105.9(2) . . ?
Gd1 O7 Gd3 112.3(2) . . ?
Gd2 O7 Gd3 106.4(2) . . ?
Gd1 O7 H7A 110.7 . . ?
Gd2 O7 H7A 110.7 . . ?
Gd3 O7 H7A 110.7 . . ?
Gd1 O8 Gd2 106.9(2) . . ?
Gd1 O8 Gd4 109.1(2) . . ?
Gd2 O8 Gd4 105.3(2) . . ?
Gd1 O8 H8B 111.8 . . ?
Gd2 O8 H8B 111.8 . . ?
Gd4 O8 H8B 111.8 . . ?
Gd4 O9 Gd3 103.8(2) . . ?
Gd4 O9 Gd1 108.2(3) . . ?
Gd3 O9 Gd1 111.3(2) . . ?
Gd4 O9 H9A 111.1 . . ?
Gd3 O9 H9A 111.1 . . ?
Gd1 O9 H9A 111.1 . . ?
O11 O11 Gd1 90.9(19) 7_556 . ?
O11 O11 Gd1 69.0(17) 7_556 7_556 ?
Gd1 O11 Gd1 159.9(6) . 7_556 ?
Gd2 O13 H13A 151(10) . . ?
Gd2 O13 H13C 99(10) . . ?
H13A O13 H13C 109.8(17) . . ?
Gd2 O14 H14A 95(8) . . ?
Gd2 O14 H14B 15(8) . . ?
H14A O14 H14B 109.9(17) . . ?
C16 O17 C16 39.6(11) 6_565 . ?
C16 O17 Gd3 160.1(6) 6_565 . ?
C16 O17 Gd3 160.1(6) . . ?
C20 O18 Gd4 135.7(13) . . ?
O2 C1 O1 122.3(9) . . ?
O2 C1 C3 119.7(9) . . ?
O1 C1 C3 118.0(9) . . ?
O4 C2 O3 129.3(17) . . ?
O4 C2 C5 108.7(16) . . ?
O3 C2 C5 120.8(16) . . ?
O3' C2' O4 124(2) . . ?
O3' C2' C5 126.8(19) . . ?
O4 C2' C5 107.2(17) . . ?
C8 C3 C4 118.9(9) . . ?
C8 C3 C1 122.8(9) . . ?
C4 C3 C1 118.0(9) . . ?
C5 C4 C3 120.9(10) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 118.4(11) . . ?
C4 C5 C2' 118.2(12) . . ?
C6 C5 C2' 116.5(13) . . ?
C4 C5 C2 121.1(12) . . ?
C6 C5 C2 118.3(12) . . ?
C2' C5 C2 40.7(12) . . ?
C7 C6 C5 121.5(11) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C8 C7 C6 118.2(10) . . ?
C8 C7 C9 121.6(10) . . ?
C6 C7 C9 119.7(10) . . ?
C7 C8 C3 121.8(9) . . ?
C7 C8 H8A 119.1 . . ?
C3 C8 H8A 119.1 . . ?
N1 C9 N4 112.7(10) . . ?
N1 C9 C7 123.6(10) . . ?
N4 C9 C7 123.6(10) . . ?
O6 C10 O5 123.9(9) . . ?
O6 C10 C12 116.0(9) . . ?
O5 C10 C12 120.0(8) . . ?
C12 C11 C12 120.7(13) . 2_656 ?
C12 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 2_656 . ?
C11 C12 C13 119.8(10) . . ?
C11 C12 C10 120.9(9) . . ?
C13 C12 C10 119.3(9) . . ?
C14 C13 C12 119.5(10) . . ?
C14 C13 H13B 120.3 . . ?
C12 C13 H13B 120.3 . . ?
C13 C14 C13 120.8(12) . 2_656 ?
C13 C14 C15 119.6(6) . . ?
C13 C14 C15 119.6(6) 2_656 . ?
N5 C15 N5 111.4(12) . 2_656 ?
N5 C15 C14 124.3(6) . . ?
N5 C15 C14 124.3(6) 2_656 . ?
C16 C16 N7 90.7(11) 6_565 6_565 ?
C16 C16 O17 70.2(6) 6_565 . ?
N7 C16 O17 159.7(18) 6_565 . ?
C16 C16 N7 50.2(6) 6_565 . ?
N7 C16 N7 40.4(12) 6_565 . ?
O17 C16 N7 120.1(10) . . ?
C16 C16 C17 167.3(11) 6_565 . ?
N7 C16 C17 77.7(15) 6_565 . ?
O17 C16 C17 120.6(10) . . ?
N7 C16 C17 117.9(10) . . ?
C16 C16 C19 150.2(7) 6_565 6_565 ?
N7 C16 C19 60.4(11) 6_565 6_565 ?
O17 C16 C19 139.3(10) . 6_565 ?
N7 C16 C19 100.6(10) . 6_565 ?
C17 C16 C19 20.7(10) . 6_565 ?
C19 C17 C16 98(3) 6_565 . ?
C19 C17 N7 66(2) 6_565 6_565 ?
C16 C17 N7 37.8(5) . 6_565 ?
N7 C18 N7 33.5(9) . 6_565 ?
C17 C19 N7 92(2) 6_565 . ?
C17 C19 C16 61(2) 6_565 6_565 ?
N7 C19 C16 36.5(5) . 6_565 ?
O18 C20 N8 119.6(12) . . ?
O18 C20 C21 124.1(12) . . ?
N8 C20 C21 116.3(11) . . ?
N8 C22 N8 66.1(16) . 5_667 ?
O3 O3'' Gd1 77.9(12) . 1_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.839
_refine_diff_density_rms         0.222
