# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ucsc_3
_database_code_depnum_ccdc_archive 'CCDC 2034395'
loop_
_audit_author_name
_audit_author_address
'Eric Reinheimer'
;Rigaku Americas Corporation
United States of America
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2017-11-23
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.03.02 svn.r3394 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 N Nd O7.5'
_chemical_formula_sum            'C21 H16 N Nd O7.50'
_chemical_formula_weight         546.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H16 N Nd O7.5'
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'
Nd Nd -0.1943 3.0179 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.4204(5)
_cell_length_b                   21.5953(7)
_cell_length_c                   16.3081(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.907(4)
_cell_angle_gamma                90
_cell_volume                     4263.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.2240
_cell_measurement_theta_min      3.6280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 6 21 0.0296
9 -25 1 0.0365
8 -3 -22 0.0312
-4 22 -14 0.0365
-11 24 5 0.0332
-6 -26 11 0.0444
8 23 9 0.0191
3 17 -19 0.0272
-5 -12 -18 0.0460
-8 -26 -4 0.0478
10 -9 14 0.0350
-15 -7 14 0.0248
4 13 -21 0.0250
16 -3 4 0.0360

_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.065
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.7097 6.3221 21.4576 -0.1634 -0.6815 0.7134
9.3140 -25.2396 1.0478 0.2074 0.8633 0.4600
7.7227 -3.1051 -22.2731 0.1405 0.5861 -0.7980
-4.1912 21.5212 -13.6686 -0.1113 -0.4625 -0.8796
-10.5915 24.1270 4.7484 -0.2278 -0.9484 -0.2204
-6.1812 -25.8275 10.6295 0.6672 0.1241 0.7345
7.6123 23.1407 8.5812 -0.9792 -0.1814 0.0904
2.7788 17.2688 -18.9269 -0.1971 -0.0371 -0.9797
-5.3675 -11.5368 -18.0031 0.7774 0.1437 -0.6124
-7.8529 -25.8015 -4.0279 0.9751 0.1808 0.1283
10.2661 -9.0967 13.8570 -0.4187 0.4894 0.7649
-15.4558 -7.3962 13.5794 0.5507 -0.6453 0.5295
4.0442 12.5804 -20.9362 -0.1038 0.1227 -0.9870
16.0812 -3.2878 3.8063 -0.6145 0.7191 0.3245

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4360
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.366
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00   6.00   0.50   65.80    --   -3.94 -37.00 -30.00   72
  2  ω    -23.00  31.00   0.50   65.80    --    2.69 -99.00 -30.00  108
  3  ω    -14.00  24.00   0.50   65.80    --   -3.94 -99.00  30.00   76
  4  ω    -18.00  14.00   0.50   65.80    --   -3.94 -99.00  90.00   64
  5  ω    -10.00  56.00   0.50   65.80    --   -3.94  37.00-180.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0390498000
_diffrn_orient_matrix_UB_12      -0.0233173000
_diffrn_orient_matrix_UB_13      -0.0165951000
_diffrn_orient_matrix_UB_21      0.0429744000
_diffrn_orient_matrix_UB_22      -0.0187126000
_diffrn_orient_matrix_UB_23      -0.0088030000
_diffrn_orient_matrix_UB_31      0.0078153000
_diffrn_orient_matrix_UB_32      -0.0136632000
_diffrn_orient_matrix_UB_33      0.0404427000
_diffrn_oxdiff_ac3_digest_frames 
;
01ab2f8ef0af72a7dc7008153afe7eb18400452a25c
;
_diffrn_oxdiff_ac3_digest_hkl    
;
01f349a3c689c5660206b53f7d83f14f6b5f58
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3954
_reflns_number_total             4360
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4360
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0254
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+15.6013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19A-C21A \\sim C21A-C20A
 with sigma of 0.001
 C19B-C20B \\sim C20B-C21B
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 C19A, N1A, C21A, C20A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C21B, C19B, N1B, C20B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: C19B(0.7) H19B(0.7) N1B(0.7) C20B(0.7) H20A(0.7) H20B(0.7)
 H20C(0.7) C20A(0.3) H20D(0.3) H20E(0.3) H20F(0.3) C21B(0.7) H21A(0.7)
 H21B(0.7) H21C(0.7) N1A(0.3) C19A(0.3) H19A(0.3) C21A(0.3) H21D(0.3) H21E(0.3)
 H21F(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C12(H12), C6(H6), C15(H15), C3(H3), C16(H16), C9(H9), C5(H5),
 C10(H10), C19B(H19B), C19A(H19A)
5.b Idealised Me refined as rotating group:
 C20B(H20A,H20B,H20C), C20A(H20D,H20E,H20F), C21B(H21A,H21B,H21C), C21A(H21D,
 H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.47176(2) 0.45299(2) 0.60015(2) 0.01060(7) Uani 1 1 d . . . . .
O5 O 0.57275(18) 0.43898(10) 0.49182(14) 0.0153(4) Uani 1 1 d . . . . .
O7 O 0.500000 0.50378(14) 0.750000 0.0160(6) Uani 1 2 d S T P . .
O1 O 0.32149(19) 0.44323(10) 0.47975(14) 0.0187(5) Uani 1 1 d . . . . .
O6 O 0.6524(2) 0.45579(10) 0.38630(15) 0.0205(5) Uani 1 1 d . . . . .
O2 O 0.37087(19) 0.47450(11) 0.36285(14) 0.0203(5) Uani 1 1 d . . . . .
O4 O 0.37977(18) 0.39485(10) 0.81287(13) 0.0172(4) Uani 1 1 d . . . . .
O3 O 0.34998(19) 0.41050(12) 0.67520(14) 0.0227(5) Uani 1 1 d . . . . .
C13 C 0.6343(3) 0.42156(14) 0.44343(19) 0.0144(6) Uani 1 1 d . . . . .
O8 O 0.4400(2) 0.33894(11) 0.56372(19) 0.0331(6) Uani 1 1 d . . . . .
C1 C 0.3008(3) 0.45732(13) 0.4028(2) 0.0163(6) Uani 1 1 d . . . . .
C7 C 0.3174(3) 0.40009(14) 0.74105(19) 0.0146(6) Uani 1 1 d . . . . .
C14 C 0.6857(3) 0.35834(14) 0.45457(19) 0.0162(6) Uani 1 1 d . . . . .
C17 C 0.7784(3) 0.23898(15) 0.4701(2) 0.0190(6) Uani 1 1 d . . . . .
C18 C 0.6757(3) 0.32103(15) 0.5204(2) 0.0194(7) Uani 1 1 d . . . . .
H18 H 0.637812 0.335594 0.559659 0.023 Uiso 1 1 calc R . . . .
C2 C 0.1821(3) 0.45304(14) 0.3563(2) 0.0174(6) Uani 1 1 d . . . . .
C12 C 0.1503(3) 0.39129(16) 0.8001(2) 0.0196(7) Uani 1 1 d . . . . .
H12 H 0.196164 0.390945 0.853661 0.024 Uiso 1 1 calc R . . . .
C6 C -0.0984(3) 0.45129(16) 0.0973(2) 0.0241(7) Uani 1 1 d . . . . .
H6 H -0.117763 0.450287 0.038827 0.029 Uiso 1 1 calc R . . . .
C8 C 0.1955(3) 0.39345(14) 0.7313(2) 0.0173(6) Uani 1 1 d . . . . .
C15 C 0.7429(4) 0.33620(17) 0.3947(2) 0.0326(9) Uani 1 1 d . . . . .
H15 H 0.750871 0.361401 0.350211 0.039 Uiso 1 1 calc R . . . .
C3 C 0.1540(3) 0.45316(14) 0.2702(2) 0.0170(6) Uani 1 1 d . . . . .
H3 H 0.209264 0.454584 0.239994 0.020 Uiso 1 1 calc R . . . .
C11 C -0.0342(3) 0.38956(16) 0.7091(2) 0.0206(7) Uani 1 1 d . . . . .
C16 C 0.7865(4) 0.27768(18) 0.4021(3) 0.0353(10) Uani 1 1 d . . . . .
H16 H 0.822219 0.263193 0.361424 0.042 Uiso 1 1 calc R . . . .
C9 C 0.1269(3) 0.39308(19) 0.6499(2) 0.0294(8) Uani 1 1 d . . . . .
H9 H 0.158295 0.394269 0.603226 0.035 Uiso 1 1 calc R . . . .
C5 C 0.0104(3) 0.45107(17) 0.1377(2) 0.0241(8) Uani 1 1 d . . . . .
H5 H 0.064551 0.450868 0.106395 0.029 Uiso 1 1 calc R . . . .
C4 C 0.0417(3) 0.45113(14) 0.2265(2) 0.0167(6) Uani 1 1 d . . . . .
C10 C 0.0149(3) 0.3910(2) 0.6389(2) 0.0321(9) Uani 1 1 d . . . . .
H10 H -0.029498 0.390484 0.584816 0.038 Uiso 1 1 calc R . . . .
C19B C 0.4396(8) 0.3027(3) 0.6279(6) 0.067(2) Uani 0.7 1 d D U . A 2
H19B H 0.453380 0.320363 0.681220 0.080 Uiso 0.7 1 calc R . . A 2
N1B N 0.4207(9) 0.2423(3) 0.6213(6) 0.090(3) Uani 0.7 1 d . U . A 2
C20B C 0.4221(17) 0.2041(4) 0.6935(8) 0.178(9) Uani 0.7 1 d D U . A 2
H20A H 0.453542 0.226850 0.743706 0.267 Uiso 0.7 1 calc GR . . A 2
H20B H 0.465752 0.167771 0.690663 0.267 Uiso 0.7 1 calc GR . . A 2
H20C H 0.348013 0.192039 0.694472 0.267 Uiso 0.7 1 calc GR . . A 2
C20A C 0.386(2) 0.2585(9) 0.3653(9) 0.089(8) Uani 0.3 1 d D U . A 1
H20D H 0.313878 0.245447 0.336288 0.133 Uiso 0.3 1 calc GR . . A 1
H20E H 0.439169 0.227206 0.360052 0.133 Uiso 0.3 1 calc GR . . A 1
H20F H 0.404819 0.296499 0.341144 0.133 Uiso 0.3 1 calc GR . . A 1
C21B C 0.400(2) 0.2133(7) 0.5430(7) 0.126(6) Uani 0.7 1 d D U . A 2
H21A H 0.386989 0.244057 0.499399 0.190 Uiso 0.7 1 calc GR . . A 2
H21B H 0.335580 0.187449 0.537182 0.190 Uiso 0.7 1 calc GR . . A 2
H21C H 0.462152 0.188375 0.538463 0.190 Uiso 0.7 1 calc GR . . A 2
N1A N 0.3876(15) 0.2677(6) 0.4494(9) 0.061(4) Uani 0.3 1 d . U . A 1
C19A C 0.4164(12) 0.3262(5) 0.4800(10) 0.039(3) Uani 0.3 1 d D U . A 1
H19A H 0.419775 0.357960 0.442249 0.046 Uiso 0.3 1 calc R . . A 1
C21A C 0.396(3) 0.2141(8) 0.5073(11) 0.068(7) Uani 0.3 1 d D U . A 1
H21D H 0.350964 0.180828 0.479654 0.102 Uiso 0.3 1 calc GR . . A 1
H21E H 0.371809 0.226007 0.556835 0.102 Uiso 0.3 1 calc GR . . A 1
H21F H 0.471775 0.200580 0.522855 0.102 Uiso 0.3 1 calc GR . . A 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
Nd1 Nd1 4.0386(3) 5_666 ?
Nd1 O5 2.403(2) . ?
Nd1 O5 2.762(2) 5_666 ?
Nd1 O7 2.6296(12) . ?
Nd1 O1 2.397(2) . ?
Nd1 O6 2.542(2) 5_666 ?
Nd1 O2 2.472(2) 5_666 ?
Nd1 O4 2.413(2) 2_656 ?
Nd1 O3 2.336(2) . ?
Nd1 C13 3.027(3) 5_666 ?
Nd1 O8 2.543(3) . ?
O5 C13 1.272(4) . ?
O1 C1 1.261(4) . ?
O6 C13 1.248(4) . ?
O2 C1 1.254(4) . ?
O4 C7 1.257(4) . ?
O3 C7 1.249(4) . ?
C13 C14 1.501(4) . ?
O8 C19B 1.307(8) . ?
O8 C19A 1.359(15) . ?
C1 C2 1.503(4) . ?
C7 C8 1.495(4) . ?
C14 C18 1.370(4) . ?
C14 C15 1.413(4) . ?
C17 C17 1.409(6) 7_656 ?
C17 C18 1.411(4) 7_656 ?
C17 C16 1.410(5) . ?
C18 H18 0.9300 . ?
C2 C6 1.416(5) 2 ?
C2 C3 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C8 1.362(4) . ?
C12 C11 1.416(5) 2_556 ?
C6 H6 0.9300 . ?
C6 C5 1.365(5) . ?
C8 C9 1.409(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(5) . ?
C11 C11 1.414(7) 2_556 ?
C11 C10 1.412(5) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.363(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.414(5) . ?
C4 C4 1.419(6) 2 ?
C10 H10 0.9300 . ?
C19B H19B 0.9300 . ?
C19B N1B 1.326(10) . ?
N1B C20B 1.436(13) . ?
N1B C21B 1.393(13) . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C20A N1A 1.38(2) . ?
C21B H21A 0.9600 . ?
C21B H21B 0.9600 . ?
C21B H21C 0.9600 . ?
N1A C19A 1.374(17) . ?
N1A C21A 1.48(3) . ?
C19A H19A 0.9300 . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Nd1 Nd1 35.50(4) 5_666 5_666 ?
O5 Nd1 Nd1 41.86(5) . 5_666 ?
O5 Nd1 O5 77.36(7) . 5_666 ?
O5 Nd1 O7 138.80(6) . . ?
O5 Nd1 O6 126.01(7) . 5_666 ?
O5 Nd1 O2 75.23(8) . 5_666 ?
O5 Nd1 O4 84.88(7) . 2_656 ?
O5 Nd1 C13 24.86(7) 5_666 5_666 ?
O5 Nd1 C13 102.20(7) . 5_666 ?
O5 Nd1 O8 77.62(8) . . ?
O7 Nd1 Nd1 122.06(6) . 5_666 ?
O7 Nd1 O5 96.97(7) . 5_666 ?
O7 Nd1 C13 78.79(8) . 5_666 ?
O1 Nd1 Nd1 68.02(5) . 5_666 ?
O1 Nd1 O5 79.95(8) . . ?
O1 Nd1 O5 66.71(7) . 5_666 ?
O1 Nd1 O7 135.70(6) . . ?
O1 Nd1 O6 76.28(8) . 5_666 ?
O1 Nd1 O2 133.17(7) . 5_666 ?
O1 Nd1 O4 142.08(8) . 2_656 ?
O1 Nd1 C13 70.60(8) . 5_666 ?
O1 Nd1 O8 70.84(9) . . ?
O6 Nd1 Nd1 84.20(5) 5_666 5_666 ?
O6 Nd1 O5 48.76(7) 5_666 5_666 ?
O6 Nd1 O7 63.48(7) 5_666 . ?
O6 Nd1 C13 23.93(8) 5_666 5_666 ?
O6 Nd1 O8 134.86(8) 5_666 . ?
O2 Nd1 Nd1 66.93(5) 5_666 5_666 ?
O2 Nd1 O5 69.44(7) 5_666 5_666 ?
O2 Nd1 O7 64.84(6) 5_666 . ?
O2 Nd1 O6 87.12(8) 5_666 5_666 ?
O2 Nd1 C13 76.66(8) 5_666 5_666 ?
O2 Nd1 O8 138.02(8) 5_666 . ?
O4 Nd1 Nd1 119.29(5) 2_656 5_666 ?
O4 Nd1 O5 142.46(7) 2_656 5_666 ?
O4 Nd1 O7 75.22(7) 2_656 . ?
O4 Nd1 O6 138.69(8) 2_656 5_666 ?
O4 Nd1 O2 74.18(8) 2_656 5_666 ?
O4 Nd1 C13 147.07(8) 2_656 5_666 ?
O4 Nd1 O8 72.04(8) 2_656 . ?
O3 Nd1 Nd1 150.60(6) . 5_666 ?
O3 Nd1 O5 122.82(8) . 5_666 ?
O3 Nd1 O5 147.27(8) . . ?
O3 Nd1 O7 69.17(7) . . ?
O3 Nd1 O1 85.29(8) . . ?
O3 Nd1 O6 77.43(8) . 5_666 ?
O3 Nd1 O2 133.66(8) . 5_666 ?
O3 Nd1 O4 89.25(8) . 2_656 ?
O3 Nd1 C13 100.12(8) . 5_666 ?
O3 Nd1 O8 69.95(9) . . ?
C13 Nd1 Nd1 60.35(6) 5_666 5_666 ?
O8 Nd1 Nd1 110.11(7) . 5_666 ?
O8 Nd1 O5 133.57(8) . 5_666 ?
O8 Nd1 O7 127.05(9) . . ?
O8 Nd1 C13 140.82(9) . 5_666 ?
Nd1 O5 Nd1 102.64(7) . 5_666 ?
C13 O5 Nd1 89.31(17) . 5_666 ?
C13 O5 Nd1 167.9(2) . . ?
Nd1 O7 Nd1 130.69(12) . 2_656 ?
C1 O1 Nd1 137.9(2) . . ?
C13 O6 Nd1 100.40(18) . 5_666 ?
C1 O2 Nd1 131.6(2) . 5_666 ?
C7 O4 Nd1 137.05(19) . 2_656 ?
C7 O3 Nd1 153.2(2) . . ?
O5 C13 Nd1 65.83(16) . 5_666 ?
O5 C13 C14 119.5(3) . . ?
O6 C13 Nd1 55.67(15) . 5_666 ?
O6 C13 O5 121.4(3) . . ?
O6 C13 C14 119.1(3) . . ?
C14 C13 Nd1 173.5(2) . 5_666 ?
C19B O8 Nd1 114.9(4) . . ?
C19A O8 Nd1 114.8(5) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 118.2(3) . . ?
O4 C7 C8 119.3(3) . . ?
O3 C7 O4 124.6(3) . . ?
O3 C7 C8 116.2(3) . . ?
C18 C14 C13 121.3(3) . . ?
C18 C14 C15 119.3(3) . . ?
C15 C14 C13 119.3(3) . . ?
C17 C17 C18 119.1(4) 7_656 7_656 ?
C17 C17 C16 118.7(4) 7_656 . ?
C16 C17 C18 122.2(3) . 7_656 ?
C14 C18 C17 121.4(3) . 7_656 ?
C14 C18 H18 119.3 . . ?
C17 C18 H18 119.3 7_656 . ?
C6 C2 C1 119.1(3) 2 . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C6 119.9(3) . 2 ?
C8 C12 H12 119.6 . . ?
C8 C12 C11 120.7(3) . 2_556 ?
C11 C12 H12 119.6 2_556 . ?
C2 C6 H6 119.7 2 . ?
C5 C6 C2 120.6(3) . 2 ?
C5 C6 H6 119.7 . . ?
C12 C8 C7 120.7(3) . . ?
C12 C8 C9 120.2(3) . . ?
C9 C8 C7 119.0(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C11 C11 C12 118.9(4) 2_556 2_556 ?
C10 C11 C12 121.8(3) . 2_556 ?
C10 C11 C11 119.2(4) . 2_556 ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.7(3) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C4 119.0(4) . 2 ?
C5 C4 C3 121.9(3) . . ?
C5 C4 C4 119.1(4) . 2 ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
O8 C19B H19B 118.1 . . ?
O8 C19B N1B 123.8(8) . . ?
N1B C19B H19B 118.1 . . ?
C19B N1B C20B 122.0(8) . . ?
C19B N1B C21B 120.7(9) . . ?
C21B N1B C20B 117.3(7) . . ?
N1B C20B H20A 109.5 . . ?
N1B C20B H20B 109.5 . . ?
N1B C20B H20C 109.5 . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
N1A C20A H20D 109.5 . . ?
N1A C20A H20E 109.5 . . ?
N1A C20A H20F 109.5 . . ?
N1B C21B H21A 109.5 . . ?
N1B C21B H21B 109.5 . . ?
N1B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?
C20A N1A C21A 120.1(12) . . ?
C19A N1A C20A 115.9(15) . . ?
C19A N1A C21A 120.7(13) . . ?
O8 C19A N1A 122.1(12) . . ?
O8 C19A H19A 118.9 . . ?
N1A C19A H19A 118.9 . . ?
N1A C21A H21D 109.5 . . ?
N1A C21A H21E 109.5 . . ?
N1A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O5 C13 Nd1 -172.2(10) . . . 5_666 ?
Nd1 O5 C13 O6 -168.6(8) . . . . ?
Nd1 O5 C13 O6 3.6(3) 5_666 . . . ?
Nd1 O5 C13 C14 12.0(12) . . . . ?
Nd1 O5 C13 C14 -175.9(3) 5_666 . . . ?
Nd1 O1 C1 O2 12.9(5) . . . . ?
Nd1 O1 C1 C2 -167.0(2) . . . . ?
Nd1 O6 C13 O5 -4.0(3) 5_666 . . . ?
Nd1 O6 C13 C14 175.5(2) 5_666 . . . ?
Nd1 O2 C1 O1 -42.9(4) 5_666 . . . ?
Nd1 O2 C1 C2 136.9(2) 5_666 . . . ?
Nd1 O4 C7 O3 50.7(5) 2_656 . . . ?
Nd1 O4 C7 C8 -129.5(3) 2_656 . . . ?
Nd1 O3 C7 O4 -30.8(7) . . . . ?
Nd1 O3 C7 C8 149.5(4) . . . . ?
Nd1 O8 C19B N1B 177.7(8) . . . . ?
Nd1 O8 C19A N1A -174.2(13) . . . . ?
O5 C13 C14 C18 -5.8(5) . . . . ?
O5 C13 C14 C15 172.4(3) . . . . ?
O1 C1 C2 C6 17.7(4) . . . 2 ?
O1 C1 C2 C3 -164.7(3) . . . . ?
O6 C13 C14 C18 174.7(3) . . . . ?
O6 C13 C14 C15 -7.1(5) . . . . ?
O2 C1 C2 C6 -162.1(3) . . . 2 ?
O2 C1 C2 C3 15.4(4) . . . . ?
O4 C7 C8 C12 10.0(5) . . . . ?
O4 C7 C8 C9 -173.6(3) . . . . ?
O3 C7 C8 C12 -170.2(3) . . . . ?
O3 C7 C8 C9 6.2(4) . . . . ?
C13 C14 C18 C17 178.5(3) . . . 7_656 ?
C13 C14 C15 C16 -177.4(4) . . . . ?
O8 C19B N1B C20B 179.4(12) . . . . ?
O8 C19B N1B C21B 0.1(19) . . . . ?
C1 C2 C3 C4 -178.0(3) . . . . ?
C7 C8 C9 C10 -175.9(4) . . . . ?
C14 C15 C16 C17 -1.8(7) . . . . ?
C17 C17 C16 C15 1.6(7) 7_656 . . . ?
C18 C14 C15 C16 0.8(6) . . . . ?
C18 C17 C16 C15 -178.9(4) 7_656 . . . ?
C2 C6 C5 C4 1.5(5) 2 . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C2 C3 C4 C4 2.2(4) . . . 2 ?
C12 C8 C9 C10 0.5(6) . . . . ?
C12 C11 C10 C9 176.0(4) 2_556 . . . ?
C6 C2 C3 C4 -0.4(5) 2 . . . ?
C6 C5 C4 C3 -177.7(3) . . . . ?
C6 C5 C4 C4 0.3(4) . . . 2 ?
C8 C9 C10 C11 0.4(6) . . . . ?
C15 C14 C18 C17 0.2(5) . . . 7_656 ?
C11 C12 C8 C7 175.4(3) 2_556 . . . ?
C11 C12 C8 C9 -0.9(5) 2_556 . . . ?
C11 C11 C10 C9 -0.8(5) 2_556 . . . ?
C20A N1A C19A O8 -168.1(18) . . . . ?
C21A N1A C19A O8 -9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.635
####################################################################### 
# 
# 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_gd_a
_database_code_depnum_ccdc_archive 'CCDC 2034398'
loop_
_audit_author_name
_audit_author_address
'Eric Reinheimer'
;Rigaku Americas Corporation
United States of America
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H64 Gd4 N4 O28'
_chemical_formula_sum            'C84 H64 Gd4 N4 O28'
_chemical_formula_weight         2206.39
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   19.4366(9)
_cell_length_b                   8.7643(4)
_cell_length_c                   45.084(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7679.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5551
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    3.500
_exptl_absorpt_correction_T_max  0.0479
_exptl_absorpt_correction_T_min  0.0215
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0819 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.4489.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 1.00 0.0290
0.00 -1.00 -1.00 0.0220
0.00 1.00 -1.00 0.0280
-1.00 1.00 1.00 0.0380
1.00 0.00 -1.00 0.0310
-1.00 0.00 1.00 0.0410
0.00 0.00 -1.00 0.0070
0.00 0.00 1.00 0.0180

_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            69213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.807
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.971
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                13636
_reflns_number_total             19055
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.461(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1128
_refine_ls_number_reflns         19055
_refine_ls_number_restraints     1119
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+3.3319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.539(17)
 0.461(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1_10-C1_10 = O1_10-C8
 1.23 with sigma of 0.001
 O1_10-C1_10 \\sim O1_10-C8
 with sigma of 0.001
 N1_10-C1_10 \\sim N37-C8
 with sigma of 0.001
 N1_10-C2_10 \\sim N1_10-C3_10 \\sim N37-C25 \\sim N37-C60
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C1_10 \\sim N1_10 \\sim C3_10 \\sim C2_10 \\sim C8 \\sim N37 \\sim C60: within
2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C8(0.25) H8(0.25) C25(0.25) H25A(0.25) H25B(0.25) H25C(0.25)
 N37(0.25) C60(0.25) H60A(0.25) H60B(0.25) H60C(0.25) N1(0.75) C1(0.75)
 H1(0.75) C2(0.75) H2A(0.75) H2B(0.75) H2C(0.75) C3(0.75) H3A(0.75) H3B(0.75)
 H3C(0.75)
7.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C3(H3), C5(H5),
 C6(H6), C8(H8), C10(H10), C11(H11), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9),
 C11(H11), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C3(H3), C5(H5),
 C6(H6), C8(H8), C10(H10), C11(H11), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9),
 C11(H11), C1(H1), C1(H1), C1(H1), C1(H1)
7.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C60(H60A,H60B,H60C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C2(H2A,H2B,
 H2C), C3(H3A,H3B,H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.57766(3) 1.00898(6) 0.52956(3) 0.01917(13) Uani 1 1 d . . . . .
Gd2 Gd 0.83220(3) 0.88987(6) 0.52819(3) 0.01970(13) Uani 1 1 d . . . . .
Gd3 Gd 0.52607(3) 0.46076(6) 0.28128(3) 0.01957(12) Uani 1 1 d . . . . .
Gd4 Gd 0.77639(3) 0.39986(7) 0.28098(3) 0.02005(13) Uani 1 1 d . . . . .
C8 C 0.6784(9) 0.097(4) 0.2661(10) 0.038(2) Uani 0.25 1 d D U P A 2
H8 H 0.638909 0.157817 0.270019 0.046 Uiso 0.25 1 calc R U P A 2
C25 C 0.720(2) -0.118(5) 0.2362(10) 0.039(13) Uani 0.25 1 d D . P A 2
H25A H 0.708396 -0.116928 0.215084 0.059 Uiso 0.25 1 calc R U P A 2
H25B H 0.720578 -0.224036 0.243349 0.059 Uiso 0.25 1 calc R U P A 2
H25C H 0.765781 -0.073018 0.239065 0.059 Uiso 0.25 1 calc R U P A 2
N37 N 0.6687(12) -0.030(4) 0.2530(12) 0.038(2) Uani 0.25 1 d D U P A 2
C60 C 0.5953(14) -0.063(7) 0.2480(13) 0.039(2) Uani 0.25 1 d D U P A 2
H60A H 0.578832 -0.134196 0.263225 0.058 Uiso 0.25 1 calc R U P A 2
H60B H 0.589418 -0.109685 0.228347 0.058 Uiso 0.25 1 calc R U P A 2
H60C H 0.568766 0.031595 0.248997 0.058 Uiso 0.25 1 calc R U P A 2
O1_1 O 0.5072(5) 1.0568(12) 0.56934(19) 0.027(2) Uani 1 1 d . . . . .
O2_1 O 0.3977(5) 1.1294(11) 0.57244(19) 0.023(2) Uani 1 1 d . . . . .
O3_1 O 0.5211(5) 1.3084(10) 0.76702(19) 0.027(2) Uani 1 1 d . . . . .
O4_1 O 0.6323(5) 1.2586(10) 0.76038(19) 0.028(2) Uani 1 1 d . . . . .
C1_1 C 0.4567(7) 1.1127(14) 0.5832(3) 0.019(2) Uani 1 1 d . . . . .
C2_1 C 0.4698(7) 1.1572(15) 0.6151(3) 0.021(3) Uani 1 1 d . . . . .
C3_1 C 0.4267(7) 1.2676(15) 0.6285(3) 0.024(3) Uani 1 1 d . . . . .
H3_1 H 0.390828 1.313921 0.617408 0.028 Uiso 1 1 calc R U . . .
C4_1 C 0.4367(7) 1.3078(16) 0.6576(3) 0.028(3) Uani 1 1 d . . . . .
H4_1 H 0.407890 1.382108 0.666635 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.4909(6) 1.2370(15) 0.6745(3) 0.022(3) Uani 1 1 d . . . . .
C6_1 C 0.5025(7) 1.2759(15) 0.7045(3) 0.025(3) Uani 1 1 d . . . . .
H6_1 H 0.472932 1.346632 0.714149 0.030 Uiso 1 1 calc R U . . .
C7_1 C 0.5564(7) 1.2117(15) 0.7198(3) 0.021(3) Uani 1 1 d . . . . .
C8_1 C 0.5991(7) 1.1049(16) 0.7063(3) 0.028(3) Uani 1 1 d . . . . .
H8_1 H 0.636085 1.060741 0.717072 0.034 Uiso 1 1 calc R U . . .
C9_1 C 0.5874(7) 1.0640(16) 0.6776(3) 0.028(3) Uani 1 1 d . . . . .
H9_1 H 0.616191 0.989215 0.668724 0.033 Uiso 1 1 calc R U . . .
C10_1 C 0.5340(7) 1.1288(15) 0.6606(3) 0.022(3) Uani 1 1 d . . . . .
C11_1 C 0.5218(6) 1.0915(15) 0.6308(3) 0.020(2) Uani 1 1 d . . . . .
H11_1 H 0.550511 1.018477 0.621342 0.024 Uiso 1 1 calc R U . . .
C12_1 C 0.5702(7) 1.2641(15) 0.7515(3) 0.024(3) Uani 1 1 d . . . . .
O1_2 O 0.4949(4) 0.8225(10) 0.51774(19) 0.024(2) Uani 1 1 d . . . . .
O2_2 O 0.3824(5) 0.8808(10) 0.51340(18) 0.024(2) Uani 1 1 d . . . . .
O3_2 O 0.3569(5) 0.5593(11) 0.31778(19) 0.024(2) Uani 1 1 d . . . . .
O4_2 O 0.4676(5) 0.5110(10) 0.32524(19) 0.022(2) Uani 1 1 d . . . . .
C1_2 C 0.4392(7) 0.8310(15) 0.5041(3) 0.022(3) Uani 1 1 d . . . . .
C2_2 C 0.4415(7) 0.7687(16) 0.4721(3) 0.026(3) Uani 1 1 d . . . . .
C3_2 C 0.3892(7) 0.7983(15) 0.4525(3) 0.023(3) Uani 1 1 d . . . . .
H3_2 H 0.350592 0.857249 0.458418 0.028 Uiso 1 1 calc R U . . .
C4_2 C 0.3938(7) 0.7389(16) 0.4230(3) 0.024(3) Uani 1 1 d . . . . .
C5_2 C 0.3427(7) 0.7668(17) 0.4016(3) 0.025(3) Uani 1 1 d . . . . .
H5_2 H 0.304121 0.827461 0.407035 0.030 Uiso 1 1 calc R U . . .
C6_2 C 0.3461(7) 0.7106(15) 0.3735(3) 0.023(3) Uani 1 1 d . . . . .
H6_2 H 0.310484 0.730254 0.359601 0.028 Uiso 1 1 calc R U . . .
C7_2 C 0.4045(7) 0.6215(15) 0.3656(3) 0.022(3) Uani 1 1 d . . . . .
C8_2 C 0.4552(7) 0.5952(15) 0.3849(3) 0.022(3) Uani 1 1 d . . . . .
H8_2 H 0.494394 0.538652 0.378761 0.026 Uiso 1 1 calc R U . . .
C9_2 C 0.4517(7) 0.6503(14) 0.4145(3) 0.019(3) Uani 1 1 d . . . . .
C10_2 C 0.5050(7) 0.6259(15) 0.4353(3) 0.024(3) Uani 1 1 d . . . . .
H10_2 H 0.545078 0.571047 0.429610 0.029 Uiso 1 1 calc R U . . .
C11_2 C 0.4990(7) 0.6821(15) 0.4639(3) 0.025(3) Uani 1 1 d . . . . .
H11_2 H 0.534039 0.661671 0.478001 0.030 Uiso 1 1 calc R U . . .
C12_2 C 0.4102(7) 0.5594(14) 0.3341(3) 0.019(2) Uani 1 1 d . . . . .
O1_3 O 0.6368(5) 0.9496(11) 0.48665(19) 0.025(2) Uani 1 1 d . . . . .
O2_3 O 0.7501(5) 0.9229(10) 0.49155(19) 0.024(2) Uani 1 1 d . . . . .
O3_3 O 0.7248(5) 0.6267(10) 0.29707(19) 0.025(2) Uani 1 1 d . . . . .
O4_3 O 0.6104(4) 0.6412(10) 0.29216(18) 0.022(2) Uani 1 1 d . . . . .
C1_3 C 0.6944(7) 0.9128(14) 0.4767(3) 0.017(2) Uani 1 1 d . . . . .
C2_3 C 0.6999(7) 0.8537(15) 0.4456(3) 0.022(3) Uani 1 1 d . . . . .
C3_3 C 0.7606(7) 0.7781(16) 0.4366(3) 0.024(3) Uani 1 1 d . . . . .
H3_3 H 0.797428 0.764877 0.450187 0.028 Uiso 1 1 calc R U . . .
C4_3 C 0.7662(8) 0.7229(17) 0.4076(3) 0.026(3) Uani 1 1 d . . . . .
H4_3 H 0.807056 0.672794 0.401457 0.032 Uiso 1 1 calc R U . . .
C5_3 C 0.7101(7) 0.7419(15) 0.3872(3) 0.019(3) Uani 1 1 d . . . . .
C6_3 C 0.7144(7) 0.6920(15) 0.3576(3) 0.022(3) Uani 1 1 d . . . . .
H6_3 H 0.755172 0.643832 0.350715 0.027 Uiso 1 1 calc R U . . .
C7_3 C 0.6610(7) 0.7118(16) 0.3387(3) 0.024(3) Uani 1 1 d . . . . .
C8_3 C 0.5991(7) 0.7805(15) 0.3482(3) 0.025(3) Uani 1 1 d . . . . .
H8_3 H 0.561414 0.789318 0.334952 0.030 Uiso 1 1 calc R U . . .
C9_3 C 0.5937(7) 0.8343(15) 0.3767(3) 0.024(3) Uani 1 1 d . . . . .
H9_3 H 0.552589 0.883545 0.382916 0.029 Uiso 1 1 calc R U . . .
C10_3 C 0.6492(7) 0.8169(16) 0.3969(3) 0.022(3) Uani 1 1 d . . . . .
C11_3 C 0.6448(7) 0.8719(15) 0.4268(3) 0.021(3) Uani 1 1 d . . . . .
H11_3 H 0.603989 0.920422 0.433598 0.026 Uiso 1 1 calc R U . . .
C12_3 C 0.6658(7) 0.6543(16) 0.3070(3) 0.025(3) Uani 1 1 d . . . . .
O1_4 O 0.6611(5) 1.0831(11) 0.5640(2) 0.025(2) Uani 1 1 d . . . . .
O2_4 O 0.7745(5) 1.0723(11) 0.5556(2) 0.028(2) Uani 1 1 d . . . . .
O3_4 O 0.9171(5) 1.3801(11) 0.73826(19) 0.026(2) Uani 1 1 d . . . . .
O4_4 O 0.8057(5) 1.4226(11) 0.7454(2) 0.028(2) Uani 1 1 d . . . . .
C1_4 C 0.7226(7) 1.0997(16) 0.5718(3) 0.022(3) Uani 1 1 d . . . . .
C2_4 C 0.7362(7) 1.1550(15) 0.6029(3) 0.022(3) Uani 1 1 d . . . . .
C3_4 C 0.6857(7) 1.2432(16) 0.6175(3) 0.027(3) Uani 1 1 d . . . . .
H3_4 H 0.643735 1.267503 0.607786 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.6978(7) 1.2928(16) 0.6455(3) 0.027(3) Uani 1 1 d . . . . .
H4_4 H 0.663132 1.349403 0.655500 0.032 Uiso 1 1 calc R U . . .
C5_4 C 0.7603(7) 1.2627(15) 0.6602(3) 0.024(3) Uani 1 1 d . . . . .
C6_4 C 0.7751(7) 1.3199(16) 0.6887(3) 0.025(3) Uani 1 1 d . . . . .
H6_4 H 0.740943 1.375373 0.699301 0.030 Uiso 1 1 calc R U . . .
C7_4 C 0.8393(7) 1.2956(16) 0.7015(3) 0.023(3) Uani 1 1 d . . . . .
C8_4 C 0.8884(7) 1.2045(16) 0.6870(3) 0.027(3) Uani 1 1 d . . . . .
H8_4 H 0.931799 1.185657 0.696049 0.033 Uiso 1 1 calc R U . . .
C9_4 C 0.8736(8) 1.1431(16) 0.6599(3) 0.029(3) Uani 1 1 d . . . . .
H9_4 H 0.906334 1.077876 0.650773 0.035 Uiso 1 1 calc R U . . .
C10_4 C 0.8115(7) 1.1734(17) 0.6452(3) 0.027(3) Uani 1 1 d . . . . .
C11_4 C 0.7969(6) 1.1184(15) 0.6162(3) 0.021(3) Uani 1 1 d . . . . .
H11_4 H 0.829438 1.056271 0.606151 0.026 Uiso 1 1 calc R U . . .
C12_4 C 0.8546(7) 1.3687(16) 0.7308(3) 0.022(3) Uani 1 1 d . . . . .
O1_5 O 0.6256(5) 0.7824(10) 0.54791(18) 0.0227(19) Uani 1 1 d . . . . .
O2_5 O 0.7407(5) 0.7518(11) 0.54889(19) 0.027(2) Uani 1 1 d . . . . .
O3_5 O 0.6753(5) 0.5798(12) 0.7482(2) 0.029(2) Uani 1 1 d . . . . .
O4_5 O 0.5613(5) 0.5897(11) 0.7468(2) 0.029(2) Uani 1 1 d . . . . .
C1_5 C 0.6823(7) 0.7564(14) 0.5614(3) 0.021(3) Uani 1 1 d . . . . .
C2_5 C 0.6799(7) 0.7298(15) 0.5944(3) 0.025(3) Uani 1 1 d . . . . .
C3_5 C 0.6191(7) 0.7103(16) 0.6091(3) 0.028(3) Uani 1 1 d . . . . .
H3_5 H 0.576951 0.714055 0.598397 0.034 Uiso 1 1 calc R U . . .
C4_5 C 0.6184(7) 0.6839(15) 0.6407(3) 0.021(3) Uani 1 1 d . . . . .
C5_5 C 0.5562(7) 0.6599(17) 0.6561(3) 0.029(3) Uani 1 1 d . . . . .
H5_5 H 0.513729 0.659304 0.645610 0.035 Uiso 1 1 calc R U . . .
C6_5 C 0.5570(7) 0.6375(17) 0.6860(3) 0.032(3) Uani 1 1 d . . . . .
H6_5 H 0.514769 0.623026 0.696236 0.038 Uiso 1 1 calc R U . . .
C7_5 C 0.6198(7) 0.6354(15) 0.7024(3) 0.022(3) Uani 1 1 d . . . . .
C8_5 C 0.6804(7) 0.6593(16) 0.6874(3) 0.027(3) Uani 1 1 d . . . . .
H8_5 H 0.722522 0.656898 0.698082 0.033 Uiso 1 1 calc R U . . .
C9_5 C 0.6816(7) 0.6879(16) 0.6561(3) 0.026(3) Uani 1 1 d . . . . .
C10_5 C 0.7423(8) 0.7098(18) 0.6404(3) 0.032(3) Uani 1 1 d . . . . .
H10_5 H 0.784866 0.711641 0.650746 0.038 Uiso 1 1 calc R U . . .
C11_5 C 0.7419(8) 0.7289(19) 0.6103(3) 0.035(4) Uani 1 1 d . . . . .
H11_5 H 0.784211 0.741717 0.599996 0.042 Uiso 1 1 calc R U . . .
C12_5 C 0.6197(7) 0.6008(16) 0.7347(3) 0.024(3) Uani 1 1 d . . . . .
O1_6 O 0.6096(5) 0.3322(11) 0.3079(2) 0.024(2) Uani 1 1 d . . . . .
O2_6 O 0.7163(5) 0.3290(12) 0.3251(2) 0.026(2) Uani 1 1 d . . . . .
O3_6 O 0.3887(5) 0.1669(11) 0.4832(2) 0.028(2) Uani 1 1 d . . . . .
O4_6 O 0.4935(5) 0.1366(11) 0.5024(2) 0.027(2) Uani 1 1 d . . . . .
C1_6 C 0.6531(7) 0.3223(17) 0.3285(3) 0.024(3) Uani 1 1 d . . . . .
C2_6 C 0.6254(8) 0.2973(15) 0.3591(3) 0.023(3) Uani 1 1 d . . . . .
C3_6 C 0.6683(8) 0.3225(16) 0.3841(3) 0.029(3) Uani 1 1 d . . . . .
H3_6 H 0.714141 0.356822 0.381214 0.034 Uiso 1 1 calc R U . . .
C4_6 C 0.6443(7) 0.2977(17) 0.4125(3) 0.028(3) Uani 1 1 d . . . . .
H4_6 H 0.673682 0.315762 0.428994 0.034 Uiso 1 1 calc R U . . .
C5_6 C 0.5769(7) 0.2464(14) 0.4173(3) 0.020(2) Uani 1 1 d . . . . .
C6_6 C 0.5488(7) 0.2215(16) 0.4461(3) 0.026(3) Uani 1 1 d . . . . .
H6_6 H 0.577200 0.236411 0.463048 0.031 Uiso 1 1 calc R U . . .
C7_6 C 0.4833(7) 0.1776(15) 0.4500(3) 0.023(3) Uani 1 1 d . . . . .
C8_6 C 0.4396(7) 0.1546(16) 0.4247(3) 0.026(3) Uani 1 1 d . . . . .
H8_6 H 0.393032 0.125677 0.427647 0.031 Uiso 1 1 calc R U . . .
C9_6 C 0.4638(7) 0.1736(15) 0.3969(3) 0.024(3) Uani 1 1 d . . . . .
H9_6 H 0.434746 0.156395 0.380304 0.029 Uiso 1 1 calc R U . . .
C10_6 C 0.5332(7) 0.2194(14) 0.3927(3) 0.022(2) Uani 1 1 d . . . . .
C11_6 C 0.5593(7) 0.2472(15) 0.3637(3) 0.025(3) Uani 1 1 d . . . . .
H11_6 H 0.530163 0.230614 0.347078 0.030 Uiso 1 1 calc R U . . .
C12_6 C 0.4528(8) 0.1598(16) 0.4806(3) 0.027(3) Uani 1 1 d . . . . .
O1_7 O 0.8707(5) 0.6381(10) 0.5309(2) 0.031(2) Uani 1 1 d . . . . .
N1_7 N 0.9265(6) 0.4601(13) 0.5585(3) 0.029(2) Uani 1 1 d . . . . .
C1_7 C 0.8715(8) 0.5270(17) 0.5478(3) 0.031(3) Uani 1 1 d . . . . .
H1_7 H 0.828178 0.486453 0.553626 0.037 Uiso 1 1 calc R U . . .
C2_7 C 0.9951(8) 0.5175(16) 0.5524(4) 0.035(3) Uani 1 1 d . . . . .
H2A_7 H 1.026144 0.431595 0.548454 0.053 Uiso 1 1 calc R U . . .
H2B_7 H 1.011937 0.575141 0.569521 0.053 Uiso 1 1 calc R U . . .
H2C_7 H 0.993670 0.584347 0.534955 0.053 Uiso 1 1 calc R U . . .
C3_7 C 0.9218(9) 0.3302(18) 0.5787(3) 0.040(4) Uani 1 1 d . . . . .
H3A_7 H 0.874984 0.288959 0.578282 0.060 Uiso 1 1 calc R U . . .
H3B_7 H 0.933058 0.363355 0.598874 0.060 Uiso 1 1 calc R U . . .
H3C_7 H 0.954377 0.251062 0.572435 0.060 Uiso 1 1 calc R U . . .
O1_8 O 0.6229(5) 1.2528(11) 0.5153(2) 0.036(2) Uani 1 1 d . . . . .
N1_8 N 0.7020(6) 1.4092(12) 0.4951(3) 0.028(2) Uani 1 1 d . . . . .
C1_8 C 0.6831(8) 1.2818(15) 0.5076(3) 0.027(3) Uani 1 1 d . . . . .
H1_8 H 0.717223 1.206263 0.510928 0.032 Uiso 1 1 calc R U . . .
C2_8 C 0.7733(8) 1.432(2) 0.4856(4) 0.041(4) Uani 1 1 d . . . . .
H2A_8 H 0.776205 1.422506 0.463957 0.062 Uiso 1 1 calc R U . . .
H2B_8 H 0.802911 1.355615 0.494914 0.062 Uiso 1 1 calc R U . . .
H2C_8 H 0.788599 1.534558 0.491470 0.062 Uiso 1 1 calc R U . . .
C3_8 C 0.6531(8) 1.5310(16) 0.4897(3) 0.035(4) Uani 1 1 d . . . . .
H3A_8 H 0.651650 1.553867 0.468454 0.053 Uiso 1 1 calc R U . . .
H3B_8 H 0.667292 1.622438 0.500655 0.053 Uiso 1 1 calc R U . . .
H3C_8 H 0.607354 1.499156 0.496422 0.053 Uiso 1 1 calc R U . . .
O1_9 O 0.4788(5) 0.2163(10) 0.2929(2) 0.028(2) Uani 1 1 d . . . . .
N1_9 N 0.3964(6) 0.0710(13) 0.3148(2) 0.026(2) Uani 1 1 d . . . . .
C1_9 C 0.4177(7) 0.1956(15) 0.3006(3) 0.026(3) Uani 1 1 d . . . . .
H1_9 H 0.384882 0.272545 0.296169 0.031 Uiso 1 1 calc R U . . .
C2_9 C 0.4429(8) -0.0515(17) 0.3228(3) 0.036(3) Uani 1 1 d . . . . .
H2A_9 H 0.489050 -0.028752 0.315174 0.054 Uiso 1 1 calc R U . . .
H2B_9 H 0.426529 -0.147445 0.314124 0.054 Uiso 1 1 calc R U . . .
H2C_9 H 0.444698 -0.061151 0.344410 0.054 Uiso 1 1 calc R U . . .
C3_9 C 0.3251(7) 0.0525(18) 0.3240(4) 0.036(3) Uani 1 1 d . . . . .
H3A_9 H 0.297103 0.134162 0.315307 0.054 Uiso 1 1 calc R U . . .
H3B_9 H 0.322224 0.057616 0.345660 0.054 Uiso 1 1 calc R U . . .
H3C_9 H 0.307904 -0.046602 0.317175 0.054 Uiso 1 1 calc R U . . .
O1_10 O 0.7343(5) 0.1486(10) 0.2740(2) 0.038(3) Uani 1 1 d D . . . .
N1_10 N 0.6715(8) -0.038(2) 0.2529(5) 0.038(2) Uani 0.75 1 d D U P A 1
C1_10 C 0.7271(11) 0.0345(15) 0.2584(3) 0.038(2) Uani 0.75 1 d D U P A 1
H1_10 H 0.767632 -0.004599 0.249470 0.046 Uiso 0.75 1 calc R U P A 1
C2_10 C 0.6027(9) 0.000(2) 0.2646(4) 0.038(2) Uani 0.75 1 d D U P A 1
H2A_10 H 0.607531 0.052301 0.283714 0.058 Uiso 0.75 1 calc R U P A 1
H2B_10 H 0.576092 -0.093572 0.267217 0.058 Uiso 0.75 1 calc R U P A 1
H2C_10 H 0.578921 0.067555 0.250562 0.058 Uiso 0.75 1 calc R U P A 1
C3_10 C 0.6767(12) -0.174(2) 0.2339(4) 0.039(2) Uani 0.75 1 d D U P A 1
H3A_10 H 0.652116 -0.156217 0.215290 0.058 Uiso 0.75 1 calc R U P A 1
H3B_10 H 0.656170 -0.261586 0.244228 0.058 Uiso 0.75 1 calc R U P A 1
H3C_10 H 0.725195 -0.195585 0.229741 0.058 Uiso 0.75 1 calc R U P A 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
Gd1 O1_1 2.295(9) . ?
Gd1 O1_2 2.355(9) . ?
Gd1 O1_3 2.310(9) . ?
Gd1 O1_4 2.338(9) . ?
Gd1 O1_5 2.345(9) . ?
Gd1 O4_6 2.329(9) 1_565 ?
Gd1 O1_8 2.398(10) . ?
Gd2 O2_1 2.373(9) 3_575 ?
Gd2 O2_2 2.332(9) 3_575 ?
Gd2 O2_3 2.315(9) . ?
Gd2 O2_4 2.311(9) . ?
Gd2 O2_5 2.344(9) . ?
Gd2 O3_6 2.359(9) 3_565 ?
Gd2 O1_7 2.333(9) . ?
Gd3 O3_1 2.312(9) 2_674 ?
Gd3 O4_2 2.327(9) . ?
Gd3 O4_3 2.329(9) . ?
Gd3 O3_4 2.341(9) 4_644 ?
Gd3 O4_5 2.344(9) 2_664 ?
Gd3 O1_6 2.312(9) . ?
Gd3 O1_9 2.389(9) . ?
Gd4 O4_1 2.355(9) 4_644 ?
Gd4 O3_2 2.309(9) 3_565 ?
Gd4 O3_3 2.342(9) . ?
Gd4 O4_4 2.272(9) 4_644 ?
Gd4 O3_5 2.357(9) 4_654 ?
Gd4 O2_6 2.390(9) . ?
Gd4 O1_10 2.370(9) . ?
C8 H8 0.9500 . ?
C8 N37 1.276(19) . ?
C8 O1_10 1.2299(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 N37 1.474(14) . ?
N37 C60 1.474(14) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O1_1 C1_1 1.261(16) . ?
O2_1 C1_1 1.253(15) . ?
O3_1 C12_1 1.245(16) . ?
O4_1 C12_1 1.273(16) . ?
C1_1 C2_1 1.512(18) . ?
C2_1 C3_1 1.416(18) . ?
C2_1 C11_1 1.362(18) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.372(17) . ?
C4_1 H4_1 0.9500 . ?
C4_1 C5_1 1.439(18) . ?
C5_1 C6_1 1.416(17) . ?
C5_1 C10_1 1.411(17) . ?
C6_1 H6_1 0.9500 . ?
C6_1 C7_1 1.375(18) . ?
C7_1 C8_1 1.390(18) . ?
C7_1 C12_1 1.526(17) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.363(17) . ?
C9_1 H9_1 0.9500 . ?
C9_1 C10_1 1.410(17) . ?
C10_1 C11_1 1.403(16) . ?
C11_1 H11_1 0.9500 . ?
O1_2 C1_2 1.248(15) . ?
O2_2 C1_2 1.260(16) . ?
O3_2 C12_2 1.271(15) . ?
O4_2 C12_2 1.258(15) . ?
C1_2 C2_2 1.542(18) . ?
C2_2 C3_2 1.371(18) . ?
C2_2 C11_2 1.400(19) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.429(17) . ?
C4_2 C5_2 1.407(18) . ?
C4_2 C9_2 1.420(18) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.361(18) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.424(18) . ?
C7_2 C8_2 1.335(18) . ?
C7_2 C12_2 1.526(17) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.421(16) . ?
C9_2 C10_2 1.413(18) . ?
C10_2 H10_2 0.9500 . ?
C10_2 C11_2 1.384(17) . ?
C11_2 H11_2 0.9500 . ?
O1_3 C1_3 1.248(15) . ?
O2_3 C1_3 1.277(15) . ?
O3_3 C12_3 1.255(16) . ?
O4_3 C12_3 1.274(16) . ?
C1_3 C2_3 1.499(16) . ?
C2_3 C3_3 1.412(19) . ?
C2_3 C11_3 1.374(18) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.396(18) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.436(18) . ?
C5_3 C6_3 1.410(16) . ?
C5_3 C10_3 1.423(17) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C7_3 1.350(18) . ?
C7_3 C8_3 1.412(18) . ?
C7_3 C12_3 1.518(18) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.371(17) . ?
C9_3 H9_3 0.9500 . ?
C9_3 C10_3 1.422(17) . ?
C10_3 C11_3 1.433(17) . ?
C11_3 H11_3 0.9500 . ?
O1_4 C1_4 1.256(16) . ?
O2_4 C1_4 1.269(15) . ?
O3_4 C12_4 1.264(16) . ?
O4_4 C12_4 1.247(16) . ?
C1_4 C2_4 1.506(17) . ?
C2_4 C3_4 1.411(18) . ?
C2_4 C11_4 1.362(18) . ?
C3_4 H3_4 0.9500 . ?
C3_4 C4_4 1.356(17) . ?
C4_4 H4_4 0.9500 . ?
C4_4 C5_4 1.409(19) . ?
C5_4 C6_4 1.411(16) . ?
C5_4 C10_4 1.435(18) . ?
C6_4 H6_4 0.9500 . ?
C6_4 C7_4 1.392(18) . ?
C7_4 C8_4 1.406(18) . ?
C7_4 C12_4 1.499(18) . ?
C8_4 H8_4 0.9500 . ?
C8_4 C9_4 1.365(17) . ?
C9_4 H9_4 0.9500 . ?
C9_4 C10_4 1.403(19) . ?
C10_4 C11_4 1.422(17) . ?
C11_4 H11_4 0.9500 . ?
O1_5 C1_5 1.279(15) . ?
O2_5 C1_5 1.268(15) . ?
O3_5 C12_5 1.253(16) . ?
O4_5 C12_5 1.264(16) . ?
C1_5 C2_5 1.505(17) . ?
C2_5 C3_5 1.366(18) . ?
C2_5 C11_5 1.40(2) . ?
C3_5 H3_5 0.9500 . ?
C3_5 C4_5 1.446(18) . ?
C4_5 C5_5 1.410(18) . ?
C4_5 C9_5 1.412(18) . ?
C5_5 H5_5 0.9500 . ?
C5_5 C6_5 1.365(19) . ?
C6_5 H6_5 0.9500 . ?
C6_5 C7_5 1.425(19) . ?
C7_5 C8_5 1.374(18) . ?
C7_5 C12_5 1.489(17) . ?
C8_5 H8_5 0.9500 . ?
C8_5 C9_5 1.433(18) . ?
C9_5 C10_5 1.390(19) . ?
C10_5 H10_5 0.9500 . ?
C10_5 C11_5 1.368(19) . ?
C11_5 H11_5 0.9500 . ?
O1_6 C1_6 1.258(16) . ?
O2_6 C1_6 1.238(16) . ?
O3_6 C12_6 1.253(16) . ?
O4_6 C12_6 1.280(16) . ?
C1_6 C2_6 1.498(18) . ?
C2_6 C3_6 1.419(19) . ?
C2_6 C11_6 1.373(19) . ?
C3_6 H3_6 0.9500 . ?
C3_6 C4_6 1.382(18) . ?
C4_6 H4_6 0.9500 . ?
C4_6 C5_6 1.400(18) . ?
C5_6 C6_6 1.426(18) . ?
C5_6 C10_6 1.418(16) . ?
C6_6 H6_6 0.9500 . ?
C6_6 C7_6 1.341(19) . ?
C7_6 C8_6 1.434(18) . ?
C7_6 C12_6 1.510(19) . ?
C8_6 H8_6 0.9500 . ?
C8_6 C9_6 1.351(17) . ?
C9_6 H9_6 0.9500 . ?
C9_6 C10_6 1.420(18) . ?
C10_6 C11_6 1.423(17) . ?
C11_6 H11_6 0.9500 . ?
O1_7 C1_7 1.237(16) . ?
N1_7 C1_7 1.311(18) . ?
N1_7 C2_7 1.453(18) . ?
N1_7 C3_7 1.459(18) . ?
C1_7 H1_7 0.9500 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
O1_8 C1_8 1.246(17) . ?
N1_8 C1_8 1.303(17) . ?
N1_8 C2_8 1.466(18) . ?
N1_8 C3_8 1.450(17) . ?
C1_8 H1_8 0.9500 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
O1_9 C1_9 1.251(16) . ?
N1_9 C1_9 1.331(17) . ?
N1_9 C2_9 1.450(18) . ?
N1_9 C3_9 1.456(18) . ?
C1_9 H1_9 0.9500 . ?
C2_9 H2A_9 0.9800 . ?
C2_9 H2B_9 0.9800 . ?
C2_9 H2C_9 0.9800 . ?
C3_9 H3A_9 0.9800 . ?
C3_9 H3B_9 0.9800 . ?
C3_9 H3C_9 0.9800 . ?
O1_10 C1_10 1.2299(12) . ?
N1_10 C1_10 1.276(19) . ?
N1_10 C2_10 1.474(13) . ?
N1_10 C3_10 1.474(13) . ?
C1_10 H1_10 0.9500 . ?
C2_10 H2A_10 0.9800 . ?
C2_10 H2B_10 0.9800 . ?
C2_10 H2C_10 0.9800 . ?
C3_10 H3A_10 0.9800 . ?
C3_10 H3B_10 0.9800 . ?
C3_10 H3C_10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1_1 Gd1 O1_2 84.0(3) . . ?
O1_1 Gd1 O1_3 173.0(3) . . ?
O1_1 Gd1 O1_4 81.0(3) . . ?
O1_1 Gd1 O1_5 96.7(3) . . ?
O1_1 Gd1 O4_6 84.5(3) . 1_565 ?
O1_1 Gd1 O1_8 105.4(4) . . ?
O1_2 Gd1 O1_8 144.0(3) . . ?
O1_3 Gd1 O1_2 89.7(3) . . ?
O1_3 Gd1 O1_4 105.9(3) . . ?
O1_3 Gd1 O1_5 84.6(3) . . ?
O1_3 Gd1 O4_6 91.0(3) . 1_565 ?
O1_3 Gd1 O1_8 78.1(4) . . ?
O1_4 Gd1 O1_2 144.8(3) . . ?
O1_4 Gd1 O1_5 74.0(3) . . ?
O1_4 Gd1 O1_8 71.1(3) . . ?
O1_5 Gd1 O1_2 76.3(3) . . ?
O1_5 Gd1 O1_8 134.7(3) . . ?
O4_6 Gd1 O1_2 74.6(3) 1_565 . ?
O4_6 Gd1 O1_4 134.7(3) 1_565 . ?
O4_6 Gd1 O1_5 150.6(3) 1_565 . ?
O4_6 Gd1 O1_8 71.9(3) 1_565 . ?
O2_2 Gd2 O2_1 94.4(3) 3_575 3_575 ?
O2_2 Gd2 O2_5 151.2(3) 3_575 . ?
O2_2 Gd2 O3_6 75.0(3) 3_575 3_565 ?
O2_2 Gd2 O1_7 134.1(3) 3_575 . ?
O2_3 Gd2 O2_1 168.2(3) . 3_575 ?
O2_3 Gd2 O2_2 88.6(3) . 3_575 ?
O2_3 Gd2 O2_5 80.0(3) . . ?
O2_3 Gd2 O3_6 74.5(3) . 3_565 ?
O2_3 Gd2 O1_7 112.1(3) . . ?
O2_4 Gd2 O2_1 81.9(3) . 3_575 ?
O2_4 Gd2 O2_2 76.1(3) . 3_575 ?
O2_4 Gd2 O2_3 87.8(3) . . ?
O2_4 Gd2 O2_5 77.1(3) . . ?
O2_4 Gd2 O3_6 146.2(4) . 3_565 ?
O2_4 Gd2 O1_7 141.4(4) . . ?
O2_5 Gd2 O2_1 92.0(3) . 3_575 ?
O2_5 Gd2 O3_6 125.9(3) . 3_565 ?
O3_6 Gd2 O2_1 117.3(3) 3_565 3_575 ?
O1_7 Gd2 O2_1 73.6(3) . 3_575 ?
O1_7 Gd2 O2_5 74.6(3) . . ?
O1_7 Gd2 O3_6 72.3(4) . 3_565 ?
O3_1 Gd3 O4_2 83.0(3) 2_674 . ?
O3_1 Gd3 O4_3 75.1(3) 2_674 . ?
O3_1 Gd3 O3_4 102.7(3) 2_674 4_644 ?
O3_1 Gd3 O4_5 72.2(3) 2_674 2_664 ?
O3_1 Gd3 O1_6 148.1(3) 2_674 . ?
O3_1 Gd3 O1_9 133.9(3) 2_674 . ?
O4_2 Gd3 O4_3 92.1(3) . . ?
O4_2 Gd3 O3_4 173.3(3) . 4_644 ?
O4_2 Gd3 O4_5 104.3(3) . 2_664 ?
O4_2 Gd3 O1_9 78.2(3) . . ?
O4_3 Gd3 O3_4 92.7(3) . 4_644 ?
O4_3 Gd3 O4_5 141.0(3) . 2_664 ?
O4_3 Gd3 O1_9 146.4(3) . . ?
O3_4 Gd3 O4_5 74.7(3) 4_644 2_664 ?
O3_4 Gd3 O1_9 95.3(3) 4_644 . ?
O4_5 Gd3 O1_9 72.4(3) 2_664 . ?
O1_6 Gd3 O4_2 89.6(3) . . ?
O1_6 Gd3 O4_3 74.2(3) . . ?
O1_6 Gd3 O3_4 87.3(3) . 4_644 ?
O1_6 Gd3 O4_5 139.6(4) . 2_664 ?
O1_6 Gd3 O1_9 73.7(3) . . ?
O4_1 Gd4 O3_5 78.7(3) 4_644 4_654 ?
O4_1 Gd4 O2_6 124.1(3) 4_644 . ?
O4_1 Gd4 O1_10 73.7(3) 4_644 . ?
O3_2 Gd4 O4_1 81.6(3) 3_565 4_644 ?
O3_2 Gd4 O3_3 86.3(3) 3_565 . ?
O3_2 Gd4 O3_5 94.4(3) 3_565 4_654 ?
O3_2 Gd4 O2_6 76.9(3) 3_565 . ?
O3_2 Gd4 O1_10 118.2(3) 3_565 . ?
O3_3 Gd4 O4_1 153.0(3) . 4_644 ?
O3_3 Gd4 O3_5 78.3(3) . 4_654 ?
O3_3 Gd4 O2_6 75.7(3) . . ?
O3_3 Gd4 O1_10 133.0(3) . . ?
O4_4 Gd4 O4_1 107.3(3) 4_644 4_644 ?
O4_4 Gd4 O3_2 166.0(3) 4_644 3_565 ?
O4_4 Gd4 O3_3 81.0(3) 4_644 . ?
O4_4 Gd4 O3_5 77.2(3) 4_644 4_654 ?
O4_4 Gd4 O2_6 105.5(3) 4_644 . ?
O4_4 Gd4 O1_10 75.3(3) 4_644 . ?
O3_5 Gd4 O2_6 153.0(3) 4_654 . ?
O3_5 Gd4 O1_10 132.5(3) 4_654 . ?
O1_10 Gd4 O2_6 72.6(3) . . ?
N37 C8 H8 117.1 . . ?
O1_10 C8 H8 117.1 . . ?
O1_10 C8 N37 126(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N37 C25 H25A 109.5 . . ?
N37 C25 H25B 109.5 . . ?
N37 C25 H25C 109.5 . . ?
C8 N37 C25 127(3) . . ?
C8 N37 C60 113(3) . . ?
C60 N37 C25 118(4) . . ?
N37 C60 H60A 109.5 . . ?
N37 C60 H60B 109.5 . . ?
N37 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C1_1 O1_1 Gd1 157.1(9) . . ?
C1_1 O2_1 Gd2 143.8(8) . 3_475 ?
C12_1 O3_1 Gd3 137.1(9) . 2_675 ?
C12_1 O4_1 Gd4 145.0(9) . 4_665 ?
O1_1 C1_1 C2_1 116.1(12) . . ?
O2_1 C1_1 O1_1 124.5(12) . . ?
O2_1 C1_1 C2_1 119.4(12) . . ?
C3_1 C2_1 C1_1 119.0(12) . . ?
C11_1 C2_1 C1_1 120.7(12) . . ?
C11_1 C2_1 C3_1 120.3(11) . . ?
C2_1 C3_1 H3_1 119.9 . . ?
C4_1 C3_1 C2_1 120.1(12) . . ?
C4_1 C3_1 H3_1 119.9 . . ?
C3_1 C4_1 H4_1 120.1 . . ?
C3_1 C4_1 C5_1 119.8(12) . . ?
C5_1 C4_1 H4_1 120.1 . . ?
C6_1 C5_1 C4_1 121.2(12) . . ?
C10_1 C5_1 C4_1 119.4(12) . . ?
C10_1 C5_1 C6_1 119.4(12) . . ?
C5_1 C6_1 H6_1 119.9 . . ?
C7_1 C6_1 C5_1 120.2(12) . . ?
C7_1 C6_1 H6_1 119.9 . . ?
C6_1 C7_1 C8_1 120.8(12) . . ?
C6_1 C7_1 C12_1 118.7(12) . . ?
C8_1 C7_1 C12_1 120.5(12) . . ?
C7_1 C8_1 H8_1 120.2 . . ?
C9_1 C8_1 C7_1 119.5(13) . . ?
C9_1 C8_1 H8_1 120.2 . . ?
C8_1 C9_1 H9_1 118.9 . . ?
C8_1 C9_1 C10_1 122.2(13) . . ?
C10_1 C9_1 H9_1 118.9 . . ?
C9_1 C10_1 C5_1 117.9(12) . . ?
C11_1 C10_1 C5_1 118.7(12) . . ?
C11_1 C10_1 C9_1 123.4(12) . . ?
C2_1 C11_1 C10_1 121.6(12) . . ?
C2_1 C11_1 H11_1 119.2 . . ?
C10_1 C11_1 H11_1 119.2 . . ?
O3_1 C12_1 O4_1 124.3(12) . . ?
O3_1 C12_1 C7_1 119.1(12) . . ?
O4_1 C12_1 C7_1 116.7(12) . . ?
C1_2 O1_2 Gd1 131.6(9) . . ?
C1_2 O2_2 Gd2 139.5(9) . 3_475 ?
C12_2 O3_2 Gd4 165.6(9) . 3_465 ?
C12_2 O4_2 Gd3 140.1(8) . . ?
O1_2 C1_2 O2_2 128.0(12) . . ?
O1_2 C1_2 C2_2 114.6(12) . . ?
O2_2 C1_2 C2_2 117.4(12) . . ?
C3_2 C2_2 C1_2 120.9(12) . . ?
C3_2 C2_2 C11_2 121.6(12) . . ?
C11_2 C2_2 C1_2 117.5(12) . . ?
C2_2 C3_2 H3_2 120.5 . . ?
C2_2 C3_2 C4_2 118.9(12) . . ?
C4_2 C3_2 H3_2 120.5 . . ?
C5_2 C4_2 C3_2 122.0(12) . . ?
C5_2 C4_2 C9_2 118.0(12) . . ?
C9_2 C4_2 C3_2 120.0(12) . . ?
C4_2 C5_2 H5_2 118.6 . . ?
C6_2 C5_2 C4_2 122.8(13) . . ?
C6_2 C5_2 H5_2 118.6 . . ?
C5_2 C6_2 H6_2 121.0 . . ?
C5_2 C6_2 C7_2 118.0(13) . . ?
C7_2 C6_2 H6_2 121.0 . . ?
C6_2 C7_2 C12_2 119.1(11) . . ?
C8_2 C7_2 C6_2 121.4(12) . . ?
C8_2 C7_2 C12_2 119.5(12) . . ?
C7_2 C8_2 H8_2 119.4 . . ?
C7_2 C8_2 C9_2 121.2(12) . . ?
C9_2 C8_2 H8_2 119.4 . . ?
C4_2 C9_2 C8_2 118.6(12) . . ?
C10_2 C9_2 C4_2 119.0(11) . . ?
C10_2 C9_2 C8_2 122.3(12) . . ?
C9_2 C10_2 H10_2 120.0 . . ?
C11_2 C10_2 C9_2 120.0(13) . . ?
C11_2 C10_2 H10_2 120.0 . . ?
C2_2 C11_2 H11_2 119.8 . . ?
C10_2 C11_2 C2_2 120.4(12) . . ?
C10_2 C11_2 H11_2 119.8 . . ?
O3_2 C12_2 C7_2 118.7(11) . . ?
O4_2 C12_2 O3_2 122.6(12) . . ?
O4_2 C12_2 C7_2 118.7(11) . . ?
C1_3 O1_3 Gd1 143.7(8) . . ?
C1_3 O2_3 Gd2 161.9(9) . . ?
C12_3 O3_3 Gd4 131.8(9) . . ?
C12_3 O4_3 Gd3 140.1(8) . . ?
O1_3 C1_3 O2_3 123.6(11) . . ?
O1_3 C1_3 C2_3 119.3(11) . . ?
O2_3 C1_3 C2_3 117.1(11) . . ?
C3_3 C2_3 C1_3 119.3(12) . . ?
C11_3 C2_3 C1_3 118.7(12) . . ?
C11_3 C2_3 C3_3 121.9(12) . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C4_3 C3_3 C2_3 119.7(13) . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0(14) . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 121.9(12) . . ?
C6_3 C5_3 C10_3 118.9(12) . . ?
C10_3 C5_3 C4_3 119.2(11) . . ?
C5_3 C6_3 H6_3 119.6 . . ?
C7_3 C6_3 C5_3 120.7(12) . . ?
C7_3 C6_3 H6_3 119.6 . . ?
C6_3 C7_3 C8_3 121.2(12) . . ?
C6_3 C7_3 C12_3 120.1(12) . . ?
C8_3 C7_3 C12_3 118.6(12) . . ?
C7_3 C8_3 H8_3 120.1 . . ?
C9_3 C8_3 C7_3 119.8(12) . . ?
C9_3 C8_3 H8_3 120.1 . . ?
C8_3 C9_3 H9_3 119.9 . . ?
C8_3 C9_3 C10_3 120.3(12) . . ?
C10_3 C9_3 H9_3 119.9 . . ?
C5_3 C10_3 C11_3 119.7(11) . . ?
C9_3 C10_3 C5_3 119.0(11) . . ?
C9_3 C10_3 C11_3 121.4(12) . . ?
C2_3 C11_3 C10_3 119.5(12) . . ?
C2_3 C11_3 H11_3 120.3 . . ?
C10_3 C11_3 H11_3 120.3 . . ?
O3_3 C12_3 O4_3 124.5(12) . . ?
O3_3 C12_3 C7_3 117.1(12) . . ?
O4_3 C12_3 C7_3 118.3(12) . . ?
C1_4 O1_4 Gd1 151.5(8) . . ?
C1_4 O2_4 Gd2 145.6(9) . . ?
C12_4 O3_4 Gd3 134.1(8) . 4_665 ?
C12_4 O4_4 Gd4 150.8(10) . 4_665 ?
O1_4 C1_4 O2_4 125.0(12) . . ?
O1_4 C1_4 C2_4 117.7(11) . . ?
O2_4 C1_4 C2_4 117.3(12) . . ?
C3_4 C2_4 C1_4 119.2(12) . . ?
C11_4 C2_4 C1_4 119.1(12) . . ?
C11_4 C2_4 C3_4 121.8(12) . . ?
C2_4 C3_4 H3_4 120.4 . . ?
C4_4 C3_4 C2_4 119.3(13) . . ?
C4_4 C3_4 H3_4 120.4 . . ?
C3_4 C4_4 H4_4 119.1 . . ?
C3_4 C4_4 C5_4 121.8(13) . . ?
C5_4 C4_4 H4_4 119.1 . . ?
C4_4 C5_4 C6_4 122.5(12) . . ?
C4_4 C5_4 C10_4 118.6(11) . . ?
C6_4 C5_4 C10_4 118.8(12) . . ?
C5_4 C6_4 H6_4 119.8 . . ?
C7_4 C6_4 C5_4 120.4(13) . . ?
C7_4 C6_4 H6_4 119.8 . . ?
C6_4 C7_4 C8_4 120.3(12) . . ?
C6_4 C7_4 C12_4 118.5(12) . . ?
C8_4 C7_4 C12_4 121.2(12) . . ?
C7_4 C8_4 H8_4 120.1 . . ?
C9_4 C8_4 C7_4 119.7(13) . . ?
C9_4 C8_4 H8_4 120.1 . . ?
C8_4 C9_4 H9_4 119.0 . . ?
C8_4 C9_4 C10_4 122.1(13) . . ?
C10_4 C9_4 H9_4 119.0 . . ?
C9_4 C10_4 C5_4 118.5(12) . . ?
C9_4 C10_4 C11_4 122.9(13) . . ?
C11_4 C10_4 C5_4 118.6(12) . . ?
C2_4 C11_4 C10_4 119.9(12) . . ?
C2_4 C11_4 H11_4 120.1 . . ?
C10_4 C11_4 H11_4 120.1 . . ?
O3_4 C12_4 C7_4 117.2(12) . . ?
O4_4 C12_4 O3_4 124.3(13) . . ?
O4_4 C12_4 C7_4 118.3(12) . . ?
C1_5 O1_5 Gd1 131.4(8) . . ?
C1_5 O2_5 Gd2 147.1(8) . . ?
C12_5 O3_5 Gd4 138.2(9) . 4_655 ?
C12_5 O4_5 Gd3 162.2(9) . 2_665 ?
O1_5 C1_5 C2_5 118.0(12) . . ?
O2_5 C1_5 O1_5 124.5(11) . . ?
O2_5 C1_5 C2_5 117.5(12) . . ?
C3_5 C2_5 C1_5 121.7(12) . . ?
C3_5 C2_5 C11_5 119.7(12) . . ?
C11_5 C2_5 C1_5 118.6(12) . . ?
C2_5 C3_5 H3_5 119.8 . . ?
C2_5 C3_5 C4_5 120.4(13) . . ?
C4_5 C3_5 H3_5 119.8 . . ?
C5_5 C4_5 C3_5 121.1(12) . . ?
C5_5 C4_5 C9_5 120.6(12) . . ?
C9_5 C4_5 C3_5 118.3(12) . . ?
C4_5 C5_5 H5_5 120.1 . . ?
C6_5 C5_5 C4_5 119.8(13) . . ?
C6_5 C5_5 H5_5 120.1 . . ?
C5_5 C6_5 H6_5 119.2 . . ?
C5_5 C6_5 C7_5 121.6(13) . . ?
C7_5 C6_5 H6_5 119.2 . . ?
C6_5 C7_5 C12_5 120.6(12) . . ?
C8_5 C7_5 C6_5 118.6(12) . . ?
C8_5 C7_5 C12_5 120.8(12) . . ?
C7_5 C8_5 H8_5 119.2 . . ?
C7_5 C8_5 C9_5 121.6(13) . . ?
C9_5 C8_5 H8_5 119.2 . . ?
C4_5 C9_5 C8_5 117.8(12) . . ?
C10_5 C9_5 C4_5 119.4(13) . . ?
C10_5 C9_5 C8_5 122.7(13) . . ?
C9_5 C10_5 H10_5 119.4 . . ?
C11_5 C10_5 C9_5 121.2(14) . . ?
C11_5 C10_5 H10_5 119.4 . . ?
C2_5 C11_5 H11_5 119.6 . . ?
C10_5 C11_5 C2_5 120.9(14) . . ?
C10_5 C11_5 H11_5 119.6 . . ?
O3_5 C12_5 O4_5 123.6(12) . . ?
O3_5 C12_5 C7_5 120.3(12) . . ?
O4_5 C12_5 C7_5 116.0(12) . . ?
C1_6 O1_6 Gd3 152.7(9) . . ?
C1_6 O2_6 Gd4 126.8(9) . . ?
C12_6 O3_6 Gd2 122.2(9) . 3_465 ?
C12_6 O4_6 Gd1 156.2(9) . 1_545 ?
O1_6 C1_6 C2_6 116.5(12) . . ?
O2_6 C1_6 O1_6 125.0(13) . . ?
O2_6 C1_6 C2_6 118.5(12) . . ?
C3_6 C2_6 C1_6 119.8(13) . . ?
C11_6 C2_6 C1_6 121.5(12) . . ?
C11_6 C2_6 C3_6 118.6(12) . . ?
C2_6 C3_6 H3_6 119.5 . . ?
C4_6 C3_6 C2_6 120.9(14) . . ?
C4_6 C3_6 H3_6 119.5 . . ?
C3_6 C4_6 H4_6 119.7 . . ?
C3_6 C4_6 C5_6 120.6(13) . . ?
C5_6 C4_6 H4_6 119.7 . . ?
C4_6 C5_6 C6_6 123.2(12) . . ?
C4_6 C5_6 C10_6 119.5(11) . . ?
C10_6 C5_6 C6_6 117.3(11) . . ?
C5_6 C6_6 H6_6 119.2 . . ?
C7_6 C6_6 C5_6 121.7(13) . . ?
C7_6 C6_6 H6_6 119.2 . . ?
C6_6 C7_6 C8_6 120.0(12) . . ?
C6_6 C7_6 C12_6 121.4(12) . . ?
C8_6 C7_6 C12_6 118.5(13) . . ?
C7_6 C8_6 H8_6 119.5 . . ?
C9_6 C8_6 C7_6 120.9(13) . . ?
C9_6 C8_6 H8_6 119.5 . . ?
C8_6 C9_6 H9_6 120.3 . . ?
C8_6 C9_6 C10_6 119.3(12) . . ?
C10_6 C9_6 H9_6 120.3 . . ?
C5_6 C10_6 C9_6 120.8(11) . . ?
C5_6 C10_6 C11_6 118.5(12) . . ?
C9_6 C10_6 C11_6 120.6(12) . . ?
C2_6 C11_6 C10_6 121.8(13) . . ?
C2_6 C11_6 H11_6 119.1 . . ?
C10_6 C11_6 H11_6 119.1 . . ?
O3_6 C12_6 O4_6 123.4(13) . . ?
O3_6 C12_6 C7_6 118.2(12) . . ?
O4_6 C12_6 C7_6 118.4(13) . . ?
C1_7 O1_7 Gd2 141.3(10) . . ?
C1_7 N1_7 C2_7 121.6(12) . . ?
C1_7 N1_7 C3_7 121.9(13) . . ?
C2_7 N1_7 C3_7 116.5(12) . . ?
O1_7 C1_7 N1_7 126.1(14) . . ?
O1_7 C1_7 H1_7 117.0 . . ?
N1_7 C1_7 H1_7 117.0 . . ?
N1_7 C2_7 H2A_7 109.5 . . ?
N1_7 C2_7 H2B_7 109.5 . . ?
N1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
N1_7 C3_7 H3A_7 109.5 . . ?
N1_7 C3_7 H3B_7 109.5 . . ?
N1_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C1_8 O1_8 Gd1 126.9(9) . . ?
C1_8 N1_8 C2_8 120.9(13) . . ?
C1_8 N1_8 C3_8 121.2(13) . . ?
C3_8 N1_8 C2_8 117.9(12) . . ?
O1_8 C1_8 N1_8 124.1(14) . . ?
O1_8 C1_8 H1_8 117.9 . . ?
N1_8 C1_8 H1_8 117.9 . . ?
N1_8 C2_8 H2A_8 109.5 . . ?
N1_8 C2_8 H2B_8 109.5 . . ?
N1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
N1_8 C3_8 H3A_8 109.5 . . ?
N1_8 C3_8 H3B_8 109.5 . . ?
N1_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C1_9 O1_9 Gd3 123.8(9) . . ?
C1_9 N1_9 C2_9 122.2(12) . . ?
C1_9 N1_9 C3_9 121.6(12) . . ?
C2_9 N1_9 C3_9 116.2(11) . . ?
O1_9 C1_9 N1_9 123.3(13) . . ?
O1_9 C1_9 H1_9 118.4 . . ?
N1_9 C1_9 H1_9 118.4 . . ?
N1_9 C2_9 H2A_9 109.5 . . ?
N1_9 C2_9 H2B_9 109.5 . . ?
N1_9 C2_9 H2C_9 109.5 . . ?
H2A_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2C_9 109.5 . . ?
H2B_9 C2_9 H2C_9 109.5 . . ?
N1_9 C3_9 H3A_9 109.5 . . ?
N1_9 C3_9 H3B_9 109.5 . . ?
N1_9 C3_9 H3C_9 109.5 . . ?
H3A_9 C3_9 H3B_9 109.5 . . ?
H3A_9 C3_9 H3C_9 109.5 . . ?
H3B_9 C3_9 H3C_9 109.5 . . ?
C8 O1_10 Gd4 133.1(18) . . ?
C1_10 O1_10 Gd4 150.5(11) . . ?
C1_10 N1_10 C2_10 125.9(15) . . ?
C1_10 N1_10 C3_10 117.2(15) . . ?
C3_10 N1_10 C2_10 116.9(16) . . ?
O1_10 C1_10 N1_10 127.7(18) . . ?
O1_10 C1_10 H1_10 116.1 . . ?
N1_10 C1_10 H1_10 116.1 . . ?
N1_10 C2_10 H2A_10 109.5 . . ?
N1_10 C2_10 H2B_10 109.5 . . ?
N1_10 C2_10 H2C_10 109.5 . . ?
H2A_10 C2_10 H2B_10 109.5 . . ?
H2A_10 C2_10 H2C_10 109.5 . . ?
H2B_10 C2_10 H2C_10 109.5 . . ?
N1_10 C3_10 H3A_10 109.5 . . ?
N1_10 C3_10 H3B_10 109.5 . . ?
N1_10 C3_10 H3C_10 109.5 . . ?
H3A_10 C3_10 H3B_10 109.5 . . ?
H3A_10 C3_10 H3C_10 109.5 . . ?
H3B_10 C3_10 H3C_10 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1_1 C1_1 O2_1 37(3) . . . . ?
Gd1 O1_1 C1_1 C2_1 -144.7(18) . . . . ?
Gd1 O1_2 C1_2 O2_2 -77.7(17) . . . . ?
Gd1 O1_2 C1_2 C2_2 103.7(12) . . . . ?
Gd1 O1_3 C1_3 O2_3 -14(2) . . . . ?
Gd1 O1_3 C1_3 C2_3 166.6(10) . . . . ?
Gd1 O1_4 C1_4 O2_4 4(3) . . . . ?
Gd1 O1_4 C1_4 C2_4 -175.9(12) . . . . ?
Gd1 O1_5 C1_5 O2_5 -76.1(16) . . . . ?
Gd1 O1_5 C1_5 C2_5 103.6(12) . . . . ?
Gd1 O4_6 C12_6 O3_6 120(2) 1_545 . . . ?
Gd1 O4_6 C12_6 C7_6 -59(3) 1_545 . . . ?
Gd1 O1_8 C1_8 N1_8 167.3(10) . . . . ?
Gd2 O2_1 C1_1 O1_1 -7(2) 3_475 . . . ?
Gd2 O2_1 C1_1 C2_1 175.0(9) 3_475 . . . ?
Gd2 O2_2 C1_2 O1_2 68(2) 3_475 . . . ?
Gd2 O2_2 C1_2 C2_2 -114.0(13) 3_475 . . . ?
Gd2 O2_3 C1_3 O1_3 59(3) . . . . ?
Gd2 O2_3 C1_3 C2_3 -121(2) . . . . ?
Gd2 O2_4 C1_4 O1_4 -59(2) . . . . ?
Gd2 O2_4 C1_4 C2_4 120.8(14) . . . . ?
Gd2 O2_5 C1_5 O1_5 77(2) . . . . ?
Gd2 O2_5 C1_5 C2_5 -103.0(15) . . . . ?
Gd2 O3_6 C12_6 O4_6 -7.2(19) 3_465 . . . ?
Gd2 O3_6 C12_6 C7_6 172.0(9) 3_465 . . . ?
Gd2 O1_7 C1_7 N1_7 -118.9(15) . . . . ?
Gd3 O3_1 C12_1 O4_1 80.7(17) 2_675 . . . ?
Gd3 O3_1 C12_1 C7_1 -99.6(15) 2_675 . . . ?
Gd3 O4_2 C12_2 O3_2 20(2) . . . . ?
Gd3 O4_2 C12_2 C7_2 -159.8(9) . . . . ?
Gd3 O4_3 C12_3 O3_3 90.2(17) . . . . ?
Gd3 O4_3 C12_3 C7_3 -91.7(15) . . . . ?
Gd3 O3_4 C12_4 O4_4 11(2) 4_665 . . . ?
Gd3 O3_4 C12_4 C7_4 -174.0(9) 4_665 . . . ?
Gd3 O4_5 C12_5 O3_5 -9(4) 2_665 . . . ?
Gd3 O4_5 C12_5 C7_5 169(2) 2_665 . . . ?
Gd3 O1_6 C1_6 O2_6 -105(2) . . . . ?
Gd3 O1_6 C1_6 C2_6 76(2) . . . . ?
Gd3 O1_9 C1_9 N1_9 -160.7(9) . . . . ?
Gd4 O4_1 C12_1 O3_1 -56(2) 4_665 . . . ?
Gd4 O4_1 C12_1 C7_1 124.8(13) 4_665 . . . ?
Gd4 O3_2 C12_2 O4_2 -63(4) 3_465 . . . ?
Gd4 O3_2 C12_2 C7_2 117(3) 3_465 . . . ?
Gd4 O3_3 C12_3 O4_3 -65.5(18) . . . . ?
Gd4 O3_3 C12_3 C7_3 116.4(12) . . . . ?
Gd4 O4_4 C12_4 O3_4 -90(2) 4_665 . . . ?
Gd4 O4_4 C12_4 C7_4 94(2) 4_665 . . . ?
Gd4 O3_5 C12_5 O4_5 47(2) 4_655 . . . ?
Gd4 O3_5 C12_5 C7_5 -130.6(12) 4_655 . . . ?
Gd4 O2_6 C1_6 O1_6 10(2) . . . . ?
Gd4 O2_6 C1_6 C2_6 -171.3(9) . . . . ?
Gd4 O1_10 C1_10 N1_10 -129(2) . . . . ?
N37 C8 O1_10 Gd4 152(4) . . . . ?
O1_1 C1_1 C2_1 C3_1 157.1(12) . . . . ?
O1_1 C1_1 C2_1 C11_1 -23.4(18) . . . . ?
O2_1 C1_1 C2_1 C3_1 -24.5(18) . . . . ?
O2_1 C1_1 C2_1 C11_1 154.9(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 178.7(13) . . . . ?
C1_1 C2_1 C11_1 C10_1 -178.7(12) . . . . ?
C2_1 C3_1 C4_1 C5_1 0(2) . . . . ?
C3_1 C2_1 C11_1 C10_1 1(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 -180.0(13) . . . . ?
C3_1 C4_1 C5_1 C10_1 1(2) . . . . ?
C4_1 C5_1 C6_1 C7_1 -177.2(13) . . . . ?
C4_1 C5_1 C10_1 C9_1 178.8(13) . . . . ?
C4_1 C5_1 C10_1 C11_1 -1(2) . . . . ?
C5_1 C6_1 C7_1 C8_1 -2(2) . . . . ?
C5_1 C6_1 C7_1 C12_1 176.0(12) . . . . ?
C5_1 C10_1 C11_1 C2_1 0.2(19) . . . . ?
C6_1 C5_1 C10_1 C9_1 0(2) . . . . ?
C6_1 C5_1 C10_1 C11_1 180.0(12) . . . . ?
C6_1 C7_1 C8_1 C9_1 0(2) . . . . ?
C6_1 C7_1 C12_1 O3_1 30.0(19) . . . . ?
C6_1 C7_1 C12_1 O4_1 -150.2(12) . . . . ?
C7_1 C8_1 C9_1 C10_1 1(2) . . . . ?
C8_1 C7_1 C12_1 O3_1 -152.2(13) . . . . ?
C8_1 C7_1 C12_1 O4_1 27.6(19) . . . . ?
C8_1 C9_1 C10_1 C5_1 -1(2) . . . . ?
C8_1 C9_1 C10_1 C11_1 178.5(13) . . . . ?
C9_1 C10_1 C11_1 C2_1 -179.7(13) . . . . ?
C10_1 C5_1 C6_1 C7_1 2(2) . . . . ?
C11_1 C2_1 C3_1 C4_1 -1(2) . . . . ?
C12_1 C7_1 C8_1 C9_1 -177.5(13) . . . . ?
O1_2 C1_2 C2_2 C3_2 -166.6(13) . . . . ?
O1_2 C1_2 C2_2 C11_2 13.1(18) . . . . ?
O2_2 C1_2 C2_2 C3_2 14.7(19) . . . . ?
O2_2 C1_2 C2_2 C11_2 -165.6(12) . . . . ?
C1_2 C2_2 C3_2 C4_2 179.7(12) . . . . ?
C1_2 C2_2 C11_2 C10_2 -178.4(12) . . . . ?
C2_2 C3_2 C4_2 C5_2 -178.9(13) . . . . ?
C2_2 C3_2 C4_2 C9_2 0(2) . . . . ?
C3_2 C2_2 C11_2 C10_2 1(2) . . . . ?
C3_2 C4_2 C5_2 C6_2 -179.7(14) . . . . ?
C3_2 C4_2 C9_2 C8_2 -178.9(12) . . . . ?
C3_2 C4_2 C9_2 C10_2 -1.8(19) . . . . ?
C4_2 C5_2 C6_2 C7_2 -1(2) . . . . ?
C4_2 C9_2 C10_2 C11_2 3.0(19) . . . . ?
C5_2 C4_2 C9_2 C8_2 0.3(19) . . . . ?
C5_2 C4_2 C9_2 C10_2 177.4(13) . . . . ?
C5_2 C6_2 C7_2 C8_2 -1(2) . . . . ?
C5_2 C6_2 C7_2 C12_2 -178.9(12) . . . . ?
C6_2 C7_2 C8_2 C9_2 2(2) . . . . ?
C6_2 C7_2 C12_2 O3_2 -15.4(18) . . . . ?
C6_2 C7_2 C12_2 O4_2 164.3(12) . . . . ?
C7_2 C8_2 C9_2 C4_2 -2.1(19) . . . . ?
C7_2 C8_2 C9_2 C10_2 -179.1(13) . . . . ?
C8_2 C7_2 C12_2 O3_2 166.7(12) . . . . ?
C8_2 C7_2 C12_2 O4_2 -13.6(19) . . . . ?
C8_2 C9_2 C10_2 C11_2 -180.0(12) . . . . ?
C9_2 C4_2 C5_2 C6_2 1(2) . . . . ?
C9_2 C10_2 C11_2 C2_2 -3(2) . . . . ?
C11_2 C2_2 C3_2 C4_2 0(2) . . . . ?
C12_2 C7_2 C8_2 C9_2 -179.6(12) . . . . ?
O1_3 C1_3 C2_3 C3_3 -164.8(13) . . . . ?
O1_3 C1_3 C2_3 C11_3 13.7(19) . . . . ?
O2_3 C1_3 C2_3 C3_3 15.5(18) . . . . ?
O2_3 C1_3 C2_3 C11_3 -166.0(12) . . . . ?
C1_3 C2_3 C3_3 C4_3 -179.9(13) . . . . ?
C1_3 C2_3 C11_3 C10_3 179.7(12) . . . . ?
C2_3 C3_3 C4_3 C5_3 -1(2) . . . . ?
C3_3 C2_3 C11_3 C10_3 -2(2) . . . . ?
C3_3 C4_3 C5_3 C6_3 178.1(14) . . . . ?
C3_3 C4_3 C5_3 C10_3 0(2) . . . . ?
C4_3 C5_3 C6_3 C7_3 -179.7(14) . . . . ?
C4_3 C5_3 C10_3 C9_3 -179.5(13) . . . . ?
C4_3 C5_3 C10_3 C11_3 0(2) . . . . ?
C5_3 C6_3 C7_3 C8_3 -1(2) . . . . ?
C5_3 C6_3 C7_3 C12_3 -178.7(12) . . . . ?
C5_3 C10_3 C11_3 C2_3 1.1(19) . . . . ?
C6_3 C5_3 C10_3 C9_3 2(2) . . . . ?
C6_3 C5_3 C10_3 C11_3 -178.4(12) . . . . ?
C6_3 C7_3 C8_3 C9_3 3(2) . . . . ?
C6_3 C7_3 C12_3 O3_3 -18.4(19) . . . . ?
C6_3 C7_3 C12_3 O4_3 163.4(13) . . . . ?
C7_3 C8_3 C9_3 C10_3 -2(2) . . . . ?
C8_3 C7_3 C12_3 O3_3 164.0(12) . . . . ?
C8_3 C7_3 C12_3 O4_3 -14.2(19) . . . . ?
C8_3 C9_3 C10_3 C5_3 0(2) . . . . ?
C8_3 C9_3 C10_3 C11_3 -179.8(13) . . . . ?
C9_3 C10_3 C11_3 C2_3 -179.5(13) . . . . ?
C10_3 C5_3 C6_3 C7_3 -1(2) . . . . ?
C11_3 C2_3 C3_3 C4_3 2(2) . . . . ?
C12_3 C7_3 C8_3 C9_3 -179.5(12) . . . . ?
O1_4 C1_4 C2_4 C3_4 -25.8(19) . . . . ?
O1_4 C1_4 C2_4 C11_4 154.0(13) . . . . ?
O2_4 C1_4 C2_4 C3_4 154.7(13) . . . . ?
O2_4 C1_4 C2_4 C11_4 -25.5(19) . . . . ?
C1_4 C2_4 C3_4 C4_4 179.8(13) . . . . ?
C1_4 C2_4 C11_4 C10_4 178.2(12) . . . . ?
C2_4 C3_4 C4_4 C5_4 2(2) . . . . ?
C3_4 C2_4 C11_4 C10_4 -2(2) . . . . ?
C3_4 C4_4 C5_4 C6_4 176.7(14) . . . . ?
C3_4 C4_4 C5_4 C10_4 -2(2) . . . . ?
C4_4 C5_4 C6_4 C7_4 -175.7(14) . . . . ?
C4_4 C5_4 C10_4 C9_4 -179.8(14) . . . . ?
C4_4 C5_4 C10_4 C11_4 0(2) . . . . ?
C5_4 C6_4 C7_4 C8_4 -5(2) . . . . ?
C5_4 C6_4 C7_4 C12_4 175.3(13) . . . . ?
C5_4 C10_4 C11_4 C2_4 2(2) . . . . ?
C6_4 C5_4 C10_4 C9_4 2(2) . . . . ?
C6_4 C5_4 C10_4 C11_4 -178.8(13) . . . . ?
C6_4 C7_4 C8_4 C9_4 2(2) . . . . ?
C6_4 C7_4 C12_4 O3_4 -161.6(13) . . . . ?
C6_4 C7_4 C12_4 O4_4 14(2) . . . . ?
C7_4 C8_4 C9_4 C10_4 3(2) . . . . ?
C8_4 C7_4 C12_4 O3_4 18(2) . . . . ?
C8_4 C7_4 C12_4 O4_4 -166.1(13) . . . . ?
C8_4 C9_4 C10_4 C5_4 -5(2) . . . . ?
C8_4 C9_4 C10_4 C11_4 175.9(14) . . . . ?
C9_4 C10_4 C11_4 C2_4 -178.4(14) . . . . ?
C10_4 C5_4 C6_4 C7_4 3(2) . . . . ?
C11_4 C2_4 C3_4 C4_4 0(2) . . . . ?
C12_4 C7_4 C8_4 C9_4 -178.1(13) . . . . ?
O1_5 C1_5 C2_5 C3_5 10.0(19) . . . . ?
O1_5 C1_5 C2_5 C11_5 -168.5(13) . . . . ?
O2_5 C1_5 C2_5 C3_5 -170.2(13) . . . . ?
O2_5 C1_5 C2_5 C11_5 11.2(19) . . . . ?
C1_5 C2_5 C3_5 C4_5 179.5(12) . . . . ?
C1_5 C2_5 C11_5 C10_5 178.0(14) . . . . ?
C2_5 C3_5 C4_5 C5_5 -178.5(13) . . . . ?
C2_5 C3_5 C4_5 C9_5 4(2) . . . . ?
C3_5 C2_5 C11_5 C10_5 -1(2) . . . . ?
C3_5 C4_5 C5_5 C6_5 -179.0(14) . . . . ?
C3_5 C4_5 C9_5 C8_5 -179.1(13) . . . . ?
C3_5 C4_5 C9_5 C10_5 -3(2) . . . . ?
C4_5 C5_5 C6_5 C7_5 -1(2) . . . . ?
C4_5 C9_5 C10_5 C11_5 1(2) . . . . ?
C5_5 C4_5 C9_5 C8_5 3(2) . . . . ?
C5_5 C4_5 C9_5 C10_5 179.2(14) . . . . ?
C5_5 C6_5 C7_5 C8_5 1(2) . . . . ?
C5_5 C6_5 C7_5 C12_5 -176.0(13) . . . . ?
C6_5 C7_5 C8_5 C9_5 1(2) . . . . ?
C6_5 C7_5 C12_5 O3_5 170.9(13) . . . . ?
C6_5 C7_5 C12_5 O4_5 -7(2) . . . . ?
C7_5 C8_5 C9_5 C4_5 -3(2) . . . . ?
C7_5 C8_5 C9_5 C10_5 -178.9(14) . . . . ?
C8_5 C7_5 C12_5 O3_5 -6(2) . . . . ?
C8_5 C7_5 C12_5 O4_5 175.9(13) . . . . ?
C8_5 C9_5 C10_5 C11_5 176.5(15) . . . . ?
C9_5 C4_5 C5_5 C6_5 -1(2) . . . . ?
C9_5 C10_5 C11_5 C2_5 1(3) . . . . ?
C11_5 C2_5 C3_5 C4_5 -2(2) . . . . ?
C12_5 C7_5 C8_5 C9_5 177.9(13) . . . . ?
O1_6 C1_6 C2_6 C3_6 -164.3(13) . . . . ?
O1_6 C1_6 C2_6 C11_6 17(2) . . . . ?
O2_6 C1_6 C2_6 C3_6 17(2) . . . . ?
O2_6 C1_6 C2_6 C11_6 -161.8(14) . . . . ?
C1_6 C2_6 C3_6 C4_6 -178.9(13) . . . . ?
C1_6 C2_6 C11_6 C10_6 178.3(12) . . . . ?
C2_6 C3_6 C4_6 C5_6 0(2) . . . . ?
C3_6 C2_6 C11_6 C10_6 0(2) . . . . ?
C3_6 C4_6 C5_6 C6_6 -178.8(13) . . . . ?
C3_6 C4_6 C5_6 C10_6 0(2) . . . . ?
C4_6 C5_6 C6_6 C7_6 177.5(14) . . . . ?
C4_6 C5_6 C10_6 C9_6 -177.3(13) . . . . ?
C4_6 C5_6 C10_6 C11_6 -0.6(18) . . . . ?
C5_6 C6_6 C7_6 C8_6 0(2) . . . . ?
C5_6 C6_6 C7_6 C12_6 -176.6(12) . . . . ?
C5_6 C10_6 C11_6 C2_6 0.8(19) . . . . ?
C6_6 C5_6 C10_6 C9_6 1.7(18) . . . . ?
C6_6 C5_6 C10_6 C11_6 178.3(13) . . . . ?
C6_6 C7_6 C8_6 C9_6 1(2) . . . . ?
C6_6 C7_6 C12_6 O3_6 157.6(14) . . . . ?
C6_6 C7_6 C12_6 O4_6 -23(2) . . . . ?
C7_6 C8_6 C9_6 C10_6 -1(2) . . . . ?
C8_6 C7_6 C12_6 O3_6 -19(2) . . . . ?
C8_6 C7_6 C12_6 O4_6 160.2(13) . . . . ?
C8_6 C9_6 C10_6 C5_6 -0.5(19) . . . . ?
C8_6 C9_6 C10_6 C11_6 -177.1(13) . . . . ?
C9_6 C10_6 C11_6 C2_6 177.4(13) . . . . ?
C10_6 C5_6 C6_6 C7_6 -1(2) . . . . ?
C11_6 C2_6 C3_6 C4_6 0(2) . . . . ?
C12_6 C7_6 C8_6 C9_6 178.0(13) . . . . ?
C2_7 N1_7 C1_7 O1_7 3(2) . . . . ?
C3_7 N1_7 C1_7 O1_7 179.4(14) . . . . ?
C2_8 N1_8 C1_8 O1_8 -177.7(13) . . . . ?
C3_8 N1_8 C1_8 O1_8 1(2) . . . . ?
C2_9 N1_9 C1_9 O1_9 1(2) . . . . ?
C3_9 N1_9 C1_9 O1_9 178.6(13) . . . . ?
O1_10 C8 N37 C25 -21(9) . . . . ?
O1_10 C8 N37 C60 177(5) . . . . ?
C2_10 N1_10 C1_10 O1_10 -1(4) . . . . ?
C3_10 N1_10 C1_10 O1_10 -178.6(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.539(17)
2 0.461(17)

####################################################################### 
# 
# 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_eu-2ndc-dmf
_database_code_depnum_ccdc_archive 'CCDC 2034396'
loop_
_audit_author_name
_audit_author_address
'Eric Reinheimer'
;Rigaku Americas Corporation
United States of America
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H32 Eu2 N2 O14, C3 H7 N O'
_chemical_formula_sum            'C45 H39 Eu2 N3 O15'
_chemical_formula_weight         1165.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Eu C30 H24 N O8'
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'
Eu Eu -0.1578 3.6682 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9185(3)
_cell_length_b                   21.8730(5)
_cell_length_c                   16.5342(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.476(2)
_cell_angle_gamma                90
_cell_volume                     4238.51(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12687
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.2820
_cell_measurement_theta_min      2.9210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.014
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30302
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00   8.00   0.50  140.00    --   -5.81 -57.00  30.00  112
  2  ω     -2.00  27.00   0.50  140.00    --   -5.81 -99.00 150.00   58
  3  ω    -78.00  15.00   0.50  140.00    --   -5.81 -76.00 -61.00  186
  4  ω    -14.00  37.00   0.50  140.00    --    4.24 -99.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0259923000
_diffrn_orient_matrix_UB_12      -0.0270842000
_diffrn_orient_matrix_UB_13      0.0112796000
_diffrn_orient_matrix_UB_21      0.0397167000
_diffrn_orient_matrix_UB_22      -0.0009140000
_diffrn_orient_matrix_UB_23      0.0375619000
_diffrn_orient_matrix_UB_31      -0.0374682000
_diffrn_orient_matrix_UB_32      0.0178192000
_diffrn_orient_matrix_UB_33      0.0191745000
_diffrn_oxdiff_ac4_digest_frames 
;
018bac764b4ca6d30d7ec59ed5dd5d299900458e5ed
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6543
_reflns_number_total             8660
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         8660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+1.5533P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0499
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C4(H4), C57(H57), C39(H39), C11(H11), C7(H7), C52(H52), C12(H12),
 C6(H6), C44(H44), C28(H28), C23(H23), C25(H25), C62(H62), C41(H41), C38(H38),
 C36(H36), C20(H20), C26(H26), C43(H43), C21(H21)
2.b Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C54(H54A,H54B,H54C), C59(H59A,H59B,H59C), C65(H65A,H65B,
 H65C), C60(H60A,H60B,H60C), C55(H55A,H55B,H55C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Eu1 Eu 0.53450(2) 0.45958(2) 0.40208(2) 0.00627(4) Uani 1 1 d . . . . .
Eu2 Eu -0.03610(2) 0.04321(2) 0.59429(2) 0.00633(4) Uani 1 1 d . . . . .
O15 O 0.43222(15) 0.43580(7) 0.50536(10) 0.0100(4) Uani 1 1 d . . . . .
O31 O 0.62052(16) 0.44427(8) 0.29270(11) 0.0137(4) Uani 1 1 d . . . . .
O18 O 0.06620(15) 0.06238(7) 0.48867(10) 0.0099(4) Uani 1 1 d . . . . .
O47 O 0.31236(15) 0.55126(7) 0.48592(10) 0.0120(4) Uani 1 1 d . . . . .
O14 O 0.36021(16) 0.44728(7) 0.61803(10) 0.0135(4) Uani 1 1 d . . . . .
O34 O 1.36535(15) 0.43230(8) 0.19431(10) 0.0143(4) Uani 1 1 d . . . . .
O33 O 1.38214(15) 0.40212(7) 0.32410(10) 0.0117(4) Uani 1 1 d . . . . .
O50 O -0.36922(15) 0.51849(7) 0.12821(10) 0.0110(4) Uani 1 1 d . . . . .
O46 O 0.37598(15) 0.52619(7) 0.37076(10) 0.0104(4) Uani 1 1 d . . . . .
O30 O 0.60299(15) 0.39310(7) 0.17480(10) 0.0098(3) Uani 1 1 d . . . . .
O49 O -0.30642(15) 0.54823(7) 0.01473(10) 0.0117(4) Uani 1 1 d . . . . .
O17 O 0.13327(16) 0.05058(7) 0.37440(10) 0.0124(4) Uani 1 1 d . . . . .
O51 O -0.08542(16) 0.15191(7) 0.56391(11) 0.0171(4) Uani 1 1 d . . . . .
O56 O 0.58989(16) 0.35250(7) 0.40832(11) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.1229(2) 0.08192(10) 0.43604(15) 0.0099(5) Uani 1 1 d . . . . .
O61 O -0.6196(2) 0.67861(10) 0.33468(13) 0.0319(5) Uani 1 1 d . . . . .
C13 C 0.3728(2) 0.41605(10) 0.55636(14) 0.0096(5) Uani 1 1 d . . . . .
C32 C 1.3251(2) 0.41228(10) 0.25416(15) 0.0093(5) Uani 1 1 d . . . . .
C8 C 0.1790(2) 0.14355(10) 0.44799(15) 0.0100(5) Uani 1 1 d . . . . .
N53 N -0.0932(2) 0.25130(9) 0.60259(15) 0.0209(5) Uani 1 1 d . . . . .
C29 C 0.6598(2) 0.41139(10) 0.24216(14) 0.0086(5) Uani 1 1 d . . . . .
C45 C 0.2986(2) 0.54220(10) 0.40922(15) 0.0103(5) Uani 1 1 d . . . . .
N58 N 0.6108(2) 0.25412(10) 0.44859(15) 0.0225(5) Uani 1 1 d . . . . .
C48 C -0.2931(2) 0.53771(9) 0.09110(15) 0.0098(5) Uani 1 1 d . . . . .
N63 N -0.4959(2) 0.68280(9) 0.24541(15) 0.0202(5) Uani 1 1 d . . . . .
C9 C 0.1704(2) 0.17819(10) 0.51615(15) 0.0108(5) Uani 1 1 d . . . . .
H9 H 0.1313 0.1627 0.5555 0.013 Uiso 1 1 calc R . . . .
C4 C 0.3279(2) 0.31965(10) 0.47621(15) 0.0104(5) Uani 1 1 d . . . . .
H4 H 0.3665 0.3352 0.4367 0.012 Uiso 1 1 calc R . . . .
C24 C 1.1995(2) 0.40119(10) 0.23945(15) 0.0102(5) Uani 1 1 d . . . . .
C3 C 0.3185(2) 0.35433(10) 0.54424(15) 0.0097(5) Uani 1 1 d . . . . .
C35 C 0.1793(2) 0.54888(10) 0.36086(15) 0.0106(5) Uani 1 1 d . . . . .
C40 C -0.1754(2) 0.54756(10) 0.14077(14) 0.0100(5) Uani 1 1 d . . . . .
C57 C 0.5974(2) 0.31307(11) 0.46235(17) 0.0175(6) Uani 1 1 d . . . . .
H57 H 0.5934 0.3254 0.5156 0.021 Uiso 1 1 calc R . . . .
C19 C 0.7845(2) 0.39781(10) 0.26076(15) 0.0104(5) Uani 1 1 d . . . . .
C5 C 0.2791(2) 0.26041(10) 0.46607(15) 0.0113(5) Uani 1 1 d . . . . .
C39 C -0.0814(2) 0.55257(11) 0.09928(15) 0.0127(5) Uani 1 1 d . . . . .
H39 H -0.0942 0.5541 0.0421 0.015 Uiso 1 1 calc R . . . .
C11 C 0.2121(2) 0.27407(11) 0.59601(15) 0.0147(6) Uani 1 1 d . . . . .
H11 H 0.1741 0.2592 0.6363 0.018 Uiso 1 1 calc R . . . .
C7 C 0.2387(2) 0.16633(10) 0.38764(15) 0.0126(5) Uani 1 1 d . . . . .
H7 H 0.2453 0.1426 0.3421 0.015 Uiso 1 1 calc R . . . .
C52 C -0.0867(2) 0.19150(11) 0.61665(17) 0.0167(6) Uani 1 1 d . . . . .
H52 H -0.0828 0.1785 0.6706 0.020 Uiso 1 1 calc R . . . .
C12 C 0.2589(2) 0.33116(11) 0.60428(15) 0.0139(5) Uani 1 1 d . . . . .
H12 H 0.2517 0.3550 0.6496 0.017 Uiso 1 1 calc R . . . .
C6 C 0.2869(2) 0.22369(10) 0.39649(15) 0.0129(5) Uani 1 1 d . . . . .
H6 H 0.3251 0.2386 0.3563 0.016 Uiso 1 1 calc R . . . .
C44 C 0.0854(2) 0.54955(10) 0.40258(15) 0.0125(5) Uani 1 1 d . . . . .
H44 H 0.0981 0.5493 0.4598 0.015 Uiso 1 1 calc R . . . .
C28 C 0.8417(2) 0.39485(10) 0.19616(15) 0.0111(5) Uani 1 1 d . . . . .
H28 H 0.8004 0.3933 0.1427 0.013 Uiso 1 1 calc R . . . .
C23 C 1.1435(2) 0.39629(10) 0.30448(15) 0.0115(5) Uani 1 1 d . . . . .
H23 H 1.1852 0.3945 0.3577 0.014 Uiso 1 1 calc R . . . .
C22 C 1.0233(2) 0.39390(10) 0.29161(15) 0.0107(5) Uani 1 1 d . . . . .
C25 C 1.1378(2) 0.40145(11) 0.15780(15) 0.0137(5) Uani 1 1 d . . . . .
H25 H 1.1765 0.4045 0.1139 0.016 Uiso 1 1 calc R . . . .
C62 C -0.5578(3) 0.65359(13) 0.29302(16) 0.0214(6) Uani 1 1 d . . . . .
H62 H -0.5536 0.6111 0.2947 0.026 Uiso 1 1 calc R . . . .
C41 C -0.1570(2) 0.54783(10) 0.22487(15) 0.0115(5) Uani 1 1 d . . . . .
H41 H -0.2190 0.5454 0.2517 0.014 Uiso 1 1 calc R . . . .
C37 C 0.0492(2) 0.55385(10) 0.23007(15) 0.0101(5) Uani 1 1 d . . . . .
C38 C 0.0278(2) 0.55517(11) 0.14266(15) 0.0126(5) Uani 1 1 d . . . . .
H38 H 0.0886 0.5578 0.1147 0.015 Uiso 1 1 calc R . . . .
C10 C 0.2204(2) 0.23716(10) 0.52699(15) 0.0103(5) Uani 1 1 d . . . . .
C36 C 0.1611(2) 0.55142(10) 0.27662(15) 0.0101(5) Uani 1 1 d . . . . .
H36 H 0.2232 0.5516 0.2497 0.012 Uiso 1 1 calc R . . . .
C64 C -0.4238(3) 0.65023(12) 0.19857(17) 0.0216(6) Uani 1 1 d . . . . .
H64A H -0.4255 0.6074 0.2107 0.032 Uiso 1 1 calc GR . . . .
H64B H -0.3470 0.6651 0.2130 0.032 Uiso 1 1 calc GR . . . .
H64C H -0.4512 0.6566 0.1409 0.032 Uiso 1 1 calc GR . . . .
C20 C 0.8460(2) 0.39721(11) 0.34309(15) 0.0135(5) Uani 1 1 d . . . . .
H20 H 0.8071 0.3992 0.3869 0.016 Uiso 1 1 calc R . . . .
C26 C 1.0219(2) 0.39719(11) 0.14333(15) 0.0135(5) Uani 1 1 d . . . . .
H26 H 0.9821 0.3963 0.0895 0.016 Uiso 1 1 calc R . . . .
C42 C -0.0450(2) 0.55178(10) 0.27192(15) 0.0103(5) Uani 1 1 d . . . . .
C43 C -0.0234(2) 0.55050(10) 0.35916(15) 0.0125(5) Uani 1 1 d . . . . .
H43 H -0.0843 0.5503 0.3872 0.015 Uiso 1 1 calc R . . . .
C21 C 0.9621(2) 0.39369(10) 0.35754(15) 0.0126(5) Uani 1 1 d . . . . .
H21 H 1.0017 0.3911 0.4114 0.015 Uiso 1 1 calc R . . . .
C27 C 0.9615(2) 0.39410(10) 0.20911(15) 0.0107(5) Uani 1 1 d . . . . .
C54 C -0.0938(3) 0.27629(13) 0.52104(19) 0.0288(7) Uani 1 1 d . . . . .
H54A H -0.0271 0.3010 0.5219 0.043 Uiso 1 1 calc GR . . . .
H54B H -0.1608 0.3009 0.5049 0.043 Uiso 1 1 calc GR . . . .
H54C H -0.0941 0.2435 0.4825 0.043 Uiso 1 1 calc GR . . . .
C59 C 0.6138(3) 0.20973(13) 0.5142(2) 0.0345(8) Uani 1 1 d . . . . .
H59A H 0.6159 0.2307 0.5654 0.052 Uiso 1 1 calc GR . . . .
H59B H 0.6805 0.1846 0.5176 0.052 Uiso 1 1 calc GR . . . .
H59C H 0.5468 0.1845 0.5029 0.052 Uiso 1 1 calc GR . . . .
C65 C -0.5003(3) 0.74865(12) 0.2374(2) 0.0363(8) Uani 1 1 d . . . . .
H65A H -0.5553 0.7647 0.2676 0.054 Uiso 1 1 calc GR . . . .
H65B H -0.5220 0.7594 0.1804 0.054 Uiso 1 1 calc GR . . . .
H65C H -0.4265 0.7655 0.2588 0.054 Uiso 1 1 calc GR . . . .
C60 C 0.6191(3) 0.23113(14) 0.3683(2) 0.0379(8) Uani 1 1 d . . . . .
H60A H 0.6106 0.2643 0.3296 0.057 Uiso 1 1 calc GR . . . .
H60B H 0.5599 0.2016 0.3514 0.057 Uiso 1 1 calc GR . . . .
H60C H 0.6922 0.2122 0.3702 0.057 Uiso 1 1 calc GR . . . .
C55 C -0.1011(3) 0.29402(13) 0.6684(2) 0.0336(8) Uani 1 1 d . . . . .
H55A H -0.1723 0.3156 0.6561 0.050 Uiso 1 1 calc GR . . . .
H55B H -0.0392 0.3227 0.6736 0.050 Uiso 1 1 calc GR . . . .
H55C H -0.0970 0.2721 0.7191 0.050 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 Eu1 3.9061(2) 3_666 ?
Eu1 O15 2.3302(16) . ?
Eu1 O15 2.7415(16) 3_666 ?
Eu1 O31 2.2600(17) . ?
Eu1 O47 2.3638(17) 3_666 ?
Eu1 O14 2.4469(16) 3_666 ?
Eu1 O33 2.3849(17) 1_455 ?
Eu1 O46 2.3674(17) . ?
Eu1 O56 2.4305(16) . ?
Eu1 C13 2.970(2) 3_666 ?
Eu2 Eu2 3.8746(2) 3_556 ?
Eu2 O18 2.6768(16) 3_556 ?
Eu2 O18 2.3423(16) . ?
Eu2 O34 2.2600(17) 4_466 ?
Eu2 O50 2.3847(17) 4_666 ?
Eu2 O30 2.3788(17) 4_566 ?
Eu2 O49 2.3567(17) 2_445 ?
Eu2 O17 2.4569(16) 3_556 ?
Eu2 O51 2.4787(16) . ?
Eu2 C16 2.936(2) 3_556 ?
Eu2 C29 3.216(2) 4_566 ?
O15 Eu1 2.7415(16) 3_666 ?
O15 C13 1.272(3) . ?
O31 C29 1.256(3) . ?
O18 Eu2 2.6769(15) 3_556 ?
O18 C16 1.269(3) . ?
O47 Eu1 2.3638(17) 3_666 ?
O47 C45 1.264(3) . ?
O14 Eu1 2.4469(16) 3_666 ?
O14 C13 1.259(3) . ?
O34 Eu2 2.2599(17) 4_765 ?
O34 C32 1.255(3) . ?
O33 Eu1 2.3849(17) 1_655 ?
O33 C32 1.250(3) . ?
O50 Eu2 2.3847(17) 4_565 ?
O50 C48 1.256(3) . ?
O46 C45 1.261(3) . ?
O30 Eu2 2.3787(16) 4_665 ?
O30 C29 1.259(3) . ?
O49 Eu2 2.3567(17) 2_455 ?
O49 C48 1.265(3) . ?
O17 Eu2 2.4568(16) 3_556 ?
O17 C16 1.253(3) . ?
O51 C52 1.231(3) . ?
O56 C57 1.233(3) . ?
C16 Eu2 2.937(2) 3_556 ?
C16 C8 1.502(3) . ?
O61 C62 1.225(4) . ?
C13 Eu1 2.970(2) 3_666 ?
C13 C3 1.495(3) . ?
C32 C24 1.492(4) . ?
C8 C9 1.377(3) . ?
C8 C7 1.417(3) . ?
N53 C52 1.328(3) . ?
N53 C54 1.454(4) . ?
N53 C55 1.451(4) . ?
C29 Eu2 3.216(2) 4_665 ?
C29 C19 1.492(4) . ?
C45 C35 1.506(4) . ?
N58 C57 1.324(3) . ?
N58 C59 1.451(4) . ?
N58 C60 1.440(4) . ?
C48 C40 1.507(3) . ?
N63 C62 1.335(4) . ?
N63 C64 1.444(4) . ?
N63 C65 1.446(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.419(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.378(3) . ?
C4 C5 1.417(3) . ?
C24 C23 1.369(3) . ?
C24 C25 1.415(3) . ?
C3 C12 1.415(3) . ?
C35 C44 1.418(4) . ?
C35 C36 1.371(3) . ?
C40 C39 1.420(4) . ?
C40 C41 1.368(3) . ?
C57 H57 0.9300 . ?
C19 C28 1.369(3) . ?
C19 C20 1.424(3) . ?
C5 C6 1.420(3) . ?
C5 C10 1.421(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.368(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.365(3) . ?
C11 C10 1.416(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.377(3) . ?
C52 H52 0.9300 . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.364(4) . ?
C28 H28 0.9300 . ?
C28 C27 1.405(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.411(4) . ?
C22 C21 1.418(4) . ?
C22 C27 1.428(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.362(4) . ?
C62 H62 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.420(4) . ?
C37 C38 1.421(3) . ?
C37 C36 1.415(4) . ?
C37 C42 1.423(3) . ?
C38 H38 0.9300 . ?
C36 H36 0.9300 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C20 H20 0.9300 . ?
C20 C21 1.363(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.411(4) . ?
C42 C43 1.419(3) . ?
C43 H43 0.9300 . ?
C21 H21 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Eu1 Eu1 35.92(3) 3_666 3_666 ?
O15 Eu1 Eu1 43.65(4) . 3_666 ?
O15 Eu1 O15 79.58(6) . 3_666 ?
O15 Eu1 O47 80.55(6) . 3_666 ?
O15 Eu1 O14 129.41(5) . 3_666 ?
O15 Eu1 O33 80.23(6) . 1_455 ?
O15 Eu1 O46 78.15(6) . . ?
O15 Eu1 O56 85.87(6) . . ?
O15 Eu1 C13 104.90(6) . 3_666 ?
O15 Eu1 C13 25.32(6) 3_666 3_666 ?
O31 Eu1 Eu1 157.66(4) . 3_666 ?
O31 Eu1 O15 121.99(5) . 3_666 ?
O31 Eu1 O15 158.01(6) . . ?
O31 Eu1 O47 102.36(6) . 3_666 ?
O31 Eu1 O14 72.31(6) . 3_666 ?
O31 Eu1 O33 84.31(6) . 1_455 ?
O31 Eu1 O46 112.10(6) . . ?
O31 Eu1 O56 74.45(6) . . ?
O31 Eu1 C13 96.72(6) . 3_666 ?
O47 Eu1 Eu1 69.20(4) 3_666 3_666 ?
O47 Eu1 O15 68.51(5) 3_666 3_666 ?
O47 Eu1 O14 81.25(6) 3_666 3_666 ?
O47 Eu1 O33 140.74(6) 3_666 1_455 ?
O47 Eu1 O46 134.82(6) 3_666 . ?
O47 Eu1 O56 72.85(6) 3_666 . ?
O47 Eu1 C13 73.07(6) 3_666 3_666 ?
O14 Eu1 Eu1 85.77(4) 3_666 3_666 ?
O14 Eu1 O15 49.84(5) 3_666 3_666 ?
O14 Eu1 C13 24.53(6) 3_666 3_666 ?
O33 Eu1 Eu1 115.62(4) 1_455 3_666 ?
O33 Eu1 O15 139.49(5) 1_455 3_666 ?
O33 Eu1 O14 136.40(6) 1_455 3_666 ?
O33 Eu1 O56 71.91(6) 1_455 . ?
O33 Eu1 C13 145.34(6) 1_455 3_666 ?
O46 Eu1 Eu1 67.84(4) . 3_666 ?
O46 Eu1 O15 68.72(5) . 3_666 ?
O46 Eu1 O14 82.33(6) . 3_666 ?
O46 Eu1 O33 72.97(6) . 1_455 ?
O46 Eu1 O56 143.33(6) . . ?
O46 Eu1 C13 74.66(6) . 3_666 ?
O56 Eu1 Eu1 119.84(4) . 3_666 ?
O56 Eu1 O15 140.36(6) . 3_666 ?
O56 Eu1 O14 131.76(6) . 3_666 ?
O56 Eu1 C13 141.84(7) . 3_666 ?
C13 Eu1 Eu1 61.25(5) 3_666 3_666 ?
O18 Eu2 Eu2 36.42(3) 3_556 3_556 ?
O18 Eu2 Eu2 42.73(4) . 3_556 ?
O18 Eu2 O18 79.15(6) . 3_556 ?
O18 Eu2 O50 75.62(6) . 4_666 ?
O18 Eu2 O30 84.73(6) . 4_566 ?
O18 Eu2 O49 82.62(6) . 2_445 ?
O18 Eu2 O17 129.48(5) . 3_556 ?
O18 Eu2 O51 79.26(6) . . ?
O18 Eu2 C16 104.73(6) . 3_556 ?
O18 Eu2 C16 25.59(6) 3_556 3_556 ?
O18 Eu2 C29 96.15(6) . 4_566 ?
O18 Eu2 C29 131.85(5) 3_556 4_566 ?
O34 Eu2 Eu2 157.75(4) 4_466 3_556 ?
O34 Eu2 O18 122.71(6) 4_466 3_556 ?
O34 Eu2 O18 155.98(6) 4_466 . ?
O34 Eu2 O50 118.97(6) 4_466 4_666 ?
O34 Eu2 O30 81.59(6) 4_466 4_566 ?
O34 Eu2 O49 95.80(6) 4_466 2_445 ?
O34 Eu2 O17 73.51(6) 4_466 3_556 ?
O34 Eu2 O51 77.60(6) 4_466 . ?
O34 Eu2 C16 97.59(7) 4_466 3_556 ?
O34 Eu2 C29 76.86(6) 4_466 4_566 ?
O50 Eu2 Eu2 67.38(4) 4_666 3_556 ?
O50 Eu2 O18 70.16(5) 4_666 3_556 ?
O50 Eu2 O17 83.27(6) 4_666 3_556 ?
O50 Eu2 O51 138.38(6) 4_666 . ?
O50 Eu2 C16 76.43(6) 4_666 3_556 ?
O50 Eu2 C29 62.40(6) 4_666 4_566 ?
O30 Eu2 Eu2 120.13(4) 4_566 3_556 ?
O30 Eu2 O18 143.79(5) 4_566 3_556 ?
O30 Eu2 O50 74.53(6) 4_566 4_666 ?
O30 Eu2 O17 132.72(6) 4_566 3_556 ?
O30 Eu2 O51 70.55(6) 4_566 . ?
O30 Eu2 C16 146.04(6) 4_566 3_556 ?
O30 Eu2 C29 19.59(5) 4_566 4_566 ?
O49 Eu2 Eu2 70.72(4) 2_445 3_556 ?
O49 Eu2 O18 68.56(5) 2_445 3_556 ?
O49 Eu2 O50 136.10(5) 2_445 4_666 ?
O49 Eu2 O30 141.06(5) 2_445 4_566 ?
O49 Eu2 O17 81.94(6) 2_445 3_556 ?
O49 Eu2 O51 70.95(6) 2_445 . ?
O49 Eu2 C16 72.91(6) 2_445 3_556 ?
O49 Eu2 C29 159.13(6) 2_445 4_566 ?
O17 Eu2 Eu2 86.81(4) 3_556 3_556 ?
O17 Eu2 O18 50.44(5) 3_556 3_556 ?
O17 Eu2 O51 137.75(6) 3_556 . ?
O17 Eu2 C16 24.89(6) 3_556 3_556 ?
O17 Eu2 C29 113.74(6) 3_556 4_566 ?
O51 Eu2 Eu2 112.59(4) . 3_556 ?
O51 Eu2 O18 135.97(5) . 3_556 ?
O51 Eu2 C16 142.78(7) . 3_556 ?
O51 Eu2 C29 88.31(6) . 4_566 ?
C16 Eu2 Eu2 62.01(5) 3_556 3_556 ?
C16 Eu2 C29 127.02(6) 3_556 4_566 ?
C29 Eu2 Eu2 121.72(4) 4_566 3_556 ?
Eu1 O15 Eu1 100.43(5) . 3_666 ?
C13 O15 Eu1 172.15(15) . . ?
C13 O15 Eu1 87.41(13) . 3_666 ?
C29 O31 Eu1 153.58(15) . . ?
Eu2 O18 Eu2 100.85(6) . 3_556 ?
C16 O18 Eu2 170.34(15) . . ?
C16 O18 Eu2 88.72(13) . 3_556 ?
C45 O47 Eu1 135.30(16) . 3_666 ?
C13 O14 Eu1 101.67(14) . 3_666 ?
C32 O34 Eu2 169.77(17) . 4_765 ?
C32 O33 Eu1 129.72(15) . 1_655 ?
C48 O50 Eu2 136.04(15) . 4_565 ?
C45 O46 Eu1 133.49(15) . . ?
C29 O30 Eu2 121.13(14) . 4_665 ?
C48 O49 Eu2 133.86(16) . 2_455 ?
C16 O17 Eu2 99.51(14) . 3_556 ?
C52 O51 Eu2 124.35(16) . . ?
C57 O56 Eu1 133.47(17) . . ?
O18 C16 Eu2 65.69(12) . 3_556 ?
O18 C16 C8 119.5(2) . . ?
O17 C16 Eu2 55.60(12) . 3_556 ?
O17 C16 O18 121.2(2) . . ?
O17 C16 C8 119.4(2) . . ?
C8 C16 Eu2 173.53(17) . 3_556 ?
O15 C13 Eu1 67.26(12) . 3_666 ?
O15 C13 C3 119.8(2) . . ?
O14 C13 Eu1 53.80(12) . 3_666 ?
O14 C13 O15 121.0(2) . . ?
O14 C13 C3 119.1(2) . . ?
C3 C13 Eu1 172.87(17) . 3_666 ?
O34 C32 C24 116.4(2) . . ?
O33 C32 O34 124.7(2) . . ?
O33 C32 C24 118.9(2) . . ?
C9 C8 C16 120.3(2) . . ?
C9 C8 C7 120.3(2) . . ?
C7 C8 C16 119.4(2) . . ?
C52 N53 C54 121.5(2) . . ?
C52 N53 C55 120.8(2) . . ?
C55 N53 C54 117.6(2) . . ?
O31 C29 Eu2 91.26(15) . 4_665 ?
O31 C29 O30 124.4(2) . . ?
O31 C29 C19 117.1(2) . . ?
O30 C29 Eu2 39.29(11) . 4_665 ?
O30 C29 C19 118.3(2) . . ?
C19 C29 Eu2 140.96(15) . 4_665 ?
O47 C45 C35 117.1(2) . . ?
O46 C45 O47 125.2(2) . . ?
O46 C45 C35 117.7(2) . . ?
C57 N58 C59 120.7(2) . . ?
C57 N58 C60 121.9(2) . . ?
C60 N58 C59 117.3(2) . . ?
O50 C48 O49 125.3(2) . . ?
O50 C48 C40 117.7(2) . . ?
O49 C48 C40 117.0(2) . . ?
C62 N63 C64 121.7(2) . . ?
C62 N63 C65 121.0(3) . . ?
C64 N63 C65 117.2(3) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.8 . . ?
C23 C24 C32 120.2(2) . . ?
C23 C24 C25 120.5(2) . . ?
C25 C24 C32 119.1(2) . . ?
C4 C3 C13 120.6(2) . . ?
C4 C3 C12 120.1(2) . . ?
C12 C3 C13 119.3(2) . . ?
C44 C35 C45 119.7(2) . . ?
C36 C35 C45 120.2(2) . . ?
C36 C35 C44 120.0(2) . . ?
C39 C40 C48 119.1(2) . . ?
C41 C40 C48 121.0(2) . . ?
C41 C40 C39 119.8(2) . . ?
O56 C57 N58 123.5(3) . . ?
O56 C57 H57 118.3 . . ?
N58 C57 H57 118.3 . . ?
C28 C19 C29 117.8(2) . . ?
C28 C19 C20 120.2(2) . . ?
C20 C19 C29 121.3(2) . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 C10 119.2(2) . . ?
C6 C5 C10 119.0(2) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 C40 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C12 C11 H11 119.5 . . ?
C12 C11 C10 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
O51 C52 N53 125.2(3) . . ?
O51 C52 H52 117.4 . . ?
N53 C52 H52 117.4 . . ?
C3 C12 H12 119.8 . . ?
C11 C12 C3 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C35 C44 H44 119.9 . . ?
C43 C44 C35 120.2(2) . . ?
C43 C44 H44 119.9 . . ?
C19 C28 H28 119.4 . . ?
C19 C28 C27 121.2(2) . . ?
C27 C28 H28 119.4 . . ?
C24 C23 H23 119.6 . . ?
C24 C23 C22 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C23 C22 C21 122.3(2) . . ?
C23 C22 C27 118.5(2) . . ?
C21 C22 C27 119.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
O61 C62 N63 124.8(3) . . ?
O61 C62 H62 117.6 . . ?
N63 C62 H62 117.6 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(2) . . ?
C42 C41 H41 119.4 . . ?
C38 C37 C42 118.9(2) . . ?
C36 C37 C38 122.1(2) . . ?
C36 C37 C42 118.9(2) . . ?
C39 C38 C37 120.7(2) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C9 C10 C5 119.0(2) . . ?
C11 C10 C9 122.1(2) . . ?
C11 C10 C5 118.9(2) . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
N63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(2) . . ?
C27 C26 H26 119.6 . . ?
C41 C42 C37 118.8(2) . . ?
C43 C42 C41 122.3(2) . . ?
C43 C42 C37 118.8(2) . . ?
C44 C43 C42 121.0(2) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C22 C21 H21 119.6 . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.6 . . ?
C28 C27 C22 118.6(2) . . ?
C28 C27 C26 121.9(2) . . ?
C26 C27 C22 119.3(2) . . ?
N53 C54 H54A 109.5 . . ?
N53 C54 H54B 109.5 . . ?
N53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N58 C59 H59A 109.5 . . ?
N58 C59 H59B 109.5 . . ?
N58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N63 C65 H65A 109.5 . . ?
N63 C65 H65B 109.5 . . ?
N63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N58 C60 H60A 109.5 . . ?
N58 C60 H60B 109.5 . . ?
N58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N53 C55 H55A 109.5 . . ?
N53 C55 H55B 109.5 . . ?
N53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.265
_oxdiff_exptl_absorpt_empirical_full_min 0.699
####################################################################### 
# 
# 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_ucsc_4
_database_code_depnum_ccdc_archive 'CCDC 2034397'
loop_
_audit_author_name
_audit_author_address
'Eric Reinheimer'
;Rigaku Americas Corporation
United States of America
;
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C66 H57 La3 N4 O23), C3 H7 N O'
_chemical_formula_sum            'C135 H121 La6 N9 O47'
_chemical_formula_weight         3454.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66.6 H55.4 La3 N4.2 O23.5'
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'
La La -1.4094 9.0376 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2526(8)
_cell_length_b                   14.3785(8)
_cell_length_c                   19.9214(10)
_cell_angle_alpha                70.927(5)
_cell_angle_beta                 74.630(5)
_cell_angle_gamma                75.542(5)
_cell_volume                     3403.5(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.2440
_cell_measurement_theta_min      3.7930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.980
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33b (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 9 0 0.0170
7 0 -4 0.0081
0 -9 -2 0.0229
-5 -8 1 0.0231
-5 5 4 0.0153
6 8 3 0.0162
3 2 -10 0.0148
-6 -8 -4 0.0238
-2 0 11 0.0095
8 5 2 0.0127
-6 2 -8 0.0210
-8 -6 -1 0.0247
-2 -7 5 0.0230

_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.9399 8.7071 0.1212 -0.1018 -0.4272 0.8984
7.0806 0.3664 -4.2579 0.1671 0.6936 0.7007
-0.3217 -9.0188 -1.7944 0.1725 0.7210 -0.6711
-4.7167 -7.5821 1.2159 0.0356 0.1514 -0.9878
-5.1355 5.2706 4.3107 -0.2320 -0.9659 -0.1151
5.8147 8.0118 2.5277 0.2491 -0.2354 0.9394
2.9438 1.8984 -9.5586 -0.4690 0.4458 0.7624
-5.7463 -8.2654 -4.2451 -0.3421 0.3237 -0.8822
-1.7088 0.0282 11.2249 0.5839 -0.5547 -0.5928
7.8158 5.2528 1.5351 0.4055 0.1687 0.8984
-6.1059 2.3111 -7.5049 -0.9208 -0.3814 0.0816
-7.5566 -5.5525 -1.0183 -0.3474 -0.1446 -0.9265
-2.1986 -6.8315 4.8311 0.3901 0.1609 -0.9066

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32919
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         5.675
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 HyPix-6000HE
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  21.00   0.50    5.77    --  -48.41  37.00 -60.00  154
  2  ω    -55.00  22.00   0.50    5.77    --  -48.41  37.00-180.00  154
  3  ω    -57.00 -30.00   0.50   23.08    --  -84.25  57.00   0.00   54
  4  ω    -87.00 -41.00   0.50    5.77    --  -48.41 -19.00 -60.00   92
  5  ω    -92.00 -65.00   0.50   23.08    --  -84.25  19.00 -30.00   54
  6  ω   -119.00 -90.00   0.50    5.77    --  -48.41 -19.00 -60.00   58
  7  ω   -120.00 -42.00   0.50    5.77    --  -48.41 -19.00  30.00  156
  8  ω    -73.00 -47.00   0.50   23.08    --  -84.25  77.00  90.00   52
  9  ω    -92.00 -62.00   0.50   23.08    --  -84.25 125.00  90.00   60
 10  ω     20.00  56.00   0.50    5.77    --   48.41 -37.00 -90.00   72
 11  ω    101.00 175.00   0.50   23.08    --  105.75  19.00 -60.00  148
 12  ω    148.00 173.00   0.50   23.08    --  105.75  77.00  60.00   50
 13  ω    102.00 127.00   0.50   23.08    --  105.75  77.00  60.00   50
 14  ω     32.00 113.00   0.50   23.08    --  105.75 -19.00  60.00  162
 15  ω     43.00 111.00   0.50   23.08    --  105.75 -19.00 -60.00  136
 16  ω     73.00 100.00   0.50   23.08    --  105.75 -99.00-180.00   54
 17  ω     34.00 104.00   0.50   23.08    --  105.75 -77.00-150.00  140
 18  ω     39.00  95.00   0.50   23.08    --  105.75 -19.00-180.00  112
 19  ω     34.00 109.00   0.50   23.08    --  105.75 -99.00-150.00  150
 20  ω     34.00 118.00   0.50   23.08    --  105.75 -77.00 -30.00  168
 21  ω     36.00 108.00   0.50   23.08    --  105.75 -99.00  90.00  144
 22  ω     34.00 113.00   0.50   23.08    --  105.75 -77.00  90.00  158
 23  ω     34.00 109.00   0.50   23.08    --  105.75 -99.00 -30.00  150
 24  ω     34.00 153.00   0.50   23.08    --  105.75   0.00 -90.00  238
 25  ω    -89.00 -62.00   0.50    5.77    --  -48.41 125.00-180.00   54
 26  ω   -106.00 -72.00   0.50    5.77    --  -48.41-125.00-120.00   68
 27  ω   -118.00 -89.00   0.50    5.77    --  -48.41-125.00   0.00   58
 28  ω   -112.00 -70.00   0.50    5.77    --  -48.41-125.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0623744000
_diffrn_orient_matrix_UB_12      -0.0336124000
_diffrn_orient_matrix_UB_13      0.0615971000
_diffrn_orient_matrix_UB_21      0.0795433000
_diffrn_orient_matrix_UB_22      -0.0753992000
_diffrn_orient_matrix_UB_23      -0.0371164000
_diffrn_orient_matrix_UB_31      0.0692616000
_diffrn_orient_matrix_UB_32      0.0803882000
_diffrn_orient_matrix_UB_33      -0.0424692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9215
_reflns_number_total             11945
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1108
_refine_ls_number_reflns         11945
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0430
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+10.8910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C46A-C47A \\sim C47A-C48A
 with sigma of 0.001
 C4-C5B \\sim C4-C5A
 with sigma of 0.001
 O11-C26A \\sim O11-C26B
 with sigma of 0.001
 N3A-C28A \\sim N3B-C28B \\sim N3A-C27A \\sim N3B-C27B
 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
C8B \\sim C8A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C6A \\sim C6B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C7A \\sim C7B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C49A \\sim C49B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C26A \\sim C26B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
N3B \\sim N3A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
C28B \\sim C28A: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
Uanis(C64A) = Uanis(C63A)
Uanis(C6B) = Uanis(C5A)
Uanis(C5A) = Uanis(C5B)
Uanis(C8B) = Uanis(C9B)
Uanis(C8A) = Uanis(C9A)
Uanis(C6A) = Uanis(C5A)
Uanis(C27A) = Uanis(C28B)
Uanis(C27A) = Uanis(C27B)
4. Rigid body (RIGU) restrains
 C61A, C62A, C63A, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C63A, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9A, C8B, C6A, C5B, C7A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O19A, C49A, O18A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C26B, N3B, C27B, C28B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 H17B, O17, H17A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C5B)=Sof(C9A)=Sof(C8B)=Sof(H8B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=1-
 FVAR(1)
 Sof(C9B)=Sof(C8A)=Sof(H8A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C5A)=FVAR(1)
 Sof(N3B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28B)=Sof(H28A)=Sof(H28B)=Sof(H28C)=1-FVAR(2)
 Sof(C26A)=Sof(H26A)=Sof(N3A)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=FVAR(2)
 Fixed Sof: O18A(0.5) O19A(0.5) C49A(0.5) O17(0.5) H17A(0.5) H17B(0.5)
 O21B(0.5) C48A(0.5) H48A(0.5) H48B(0.5) H48C(0.5) N4B(0.5) C65A(0.5) H65A(0.5)
 C46B(0.5) H46B(0.5) C47B(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C48B(0.5)
 H48D(0.5) H48E(0.5) H48F(0.5) N4A(0.5) C46A(0.5) H46A(0.5) C47A(0.5) H47D(0.5)
 H47E(0.5) H47F(0.5) C61A(0.5) C63A(0.5) H63A(0.5) C62A(0.5) C64A(0.5)
 C66A(0.5) H66A(0.5) C62B(0.5) C65B(0.5) H65B(0.5) C61B(0.5) C66B(0.5)
 H66B(0.5) C64B(0.5) C63B(0.5) H63B(0.5) N5(0.5) O23(0.5) C67(0.5) H67(0.5)
 C68(0.5) H68A(0.5) H68B(0.5) H68C(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5)
 O21A(0.5) O20(0.5) H20A(0.5) H20B(0.5) O19B(0.5) C49B(0.5) O18B(0.5)
6.a Rotating group:
 O17(H17A,H17B), O20(H20A,H20B)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C12(H12), C22(H22), C24(H24), C51(H51), C54(H54), C14(H14),
 C37(H37), C33(H33), C56(H56), C59(H59), C43(H43), C32(H32), C38(H38), C40(H40),
  C52(H52), C1(H1), C57(H57), C45(H45), C31(H31), C26B(H26B), C8B(H8B),
 C23(H23), C42(H42), C6B(H6B), C7B(H7B), C16(H16), C65A(H65A), C46B(H46B),
 C46A(H46A), C63A(H63A), C66A(H66A), C65B(H65B), C66B(H66B), C63B(H63B),
 C67(H67), C8A(H8A), C6A(H6A), C7A(H7A), C26A(H26A)
6.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C27B(H27A,H27B,H27C), C48A(H48A,H48B,H48C),
 C28B(H28A,H28B,H28C), C18(H18A,H18B,H18C), C17(H17C,H17D,H17E), C47B(H47A,H47B,
 H47C), C48B(H48D,H48E,H48F), C47A(H47D,H47E,H47F), C68(H68A,H68B,H68C),
 C69(H69A,H69B,H69C), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
La2 La 0.77546(3) 0.60779(3) 0.22639(2) 0.03320(11) Uani 1 1 d . . . . .
La3 La 0.73543(3) 0.21458(3) 0.25036(2) 0.03198(11) Uani 1 1 d . . . . .
La1 La 0.68888(3) 0.89422(3) 0.28748(2) 0.03400(11) Uani 1 1 d . . . . .
O12 O 0.7941(3) -0.0844(3) 0.3675(2) 0.0332(10) Uani 1 1 d . . . . .
O3 O 0.9184(3) 1.1182(4) 0.2122(2) 0.0390(11) Uani 1 1 d . . . . .
O13 O 0.7516(3) 0.0793(3) 0.3600(2) 0.0299(9) Uani 1 1 d . . . . .
O4 O 0.7114(4) 0.8833(4) 0.1654(3) 0.0438(12) Uani 1 1 d . . . . .
O39 O -0.1454(3) 0.7725(3) 0.2629(2) 0.0362(10) Uani 1 1 d . . . . .
O8 O 0.8498(3) 0.2840(3) 0.2893(3) 0.0398(11) Uani 1 1 d . . . . .
O5 O 0.7676(3) 0.7533(3) 0.1188(2) 0.0355(10) Uani 1 1 d . . . . .
O40 O -0.0469(4) 0.6494(3) 0.2189(3) 0.0418(11) Uani 1 1 d . . . . .
O9 O 0.6787(4) 0.5484(4) 0.1649(3) 0.0498(13) Uani 1 1 d . . . . .
O22 O 0.7561(4) 0.5900(3) 0.3554(3) 0.0390(11) Uani 1 1 d . . . . .
O7 O 0.8569(4) 0.4383(3) 0.2835(3) 0.0421(11) Uani 1 1 d . . . . .
O16 O 0.6087(4) 0.2789(4) 0.3508(3) 0.0507(13) Uani 1 1 d . . . . .
O2 O 0.7991(4) 1.0300(4) 0.2187(2) 0.0424(11) Uani 1 1 d . . . . .
O6 O 0.9087(5) 0.5374(4) 0.1272(3) 0.0540(13) Uani 1 1 d . . . . .
C15 C 0.3467(5) 1.1448(5) -0.0066(3) 0.0307(13) Uani 1 1 d . . . . .
H15 H 0.2925 1.1999 0.0009 0.037 Uiso 1 1 calc R . . . .
C50 C 0.4207(5) 0.7528(6) 0.2575(4) 0.0395(16) Uani 1 1 d . . . . .
C12 C 0.5614(5) 0.9657(5) 0.0805(4) 0.0335(14) Uani 1 1 d . . . . .
H12 H 0.5530 0.9869 0.1224 0.040 Uiso 1 1 calc R . . . .
C29 C 0.8047(5) -0.0071(5) 0.3799(3) 0.0279(13) Uani 1 1 d . . . . .
C36 C 0.4028(5) 0.1553(5) 0.2412(4) 0.0357(15) Uani 1 1 d . . . . .
C22 C 0.5791(6) 0.6000(5) 0.0494(4) 0.0421(17) Uani 1 1 d . . . . .
H22 H 0.6025 0.6508 0.0591 0.051 Uiso 1 1 calc R . . . .
O1 O 0.5567(4) 0.9588(6) 0.3839(3) 0.0709(19) Uani 1 1 d . . . . .
O10 O 0.6710(5) 0.3886(4) 0.1928(3) 0.0645(17) Uani 1 1 d . . . . .
C11 C 0.6399(5) 0.8875(4) 0.0685(3) 0.0303(13) Uani 1 1 d . . . . .
C58 C 0.2285(5) 0.7881(5) 0.2698(3) 0.0283(13) Uani 1 1 d . . . . .
C13 C 0.4925(5) 1.0156(5) 0.0312(3) 0.0303(13) Uani 1 1 d . . . . .
C39 C 0.1810(5) 0.2052(4) 0.2573(3) 0.0295(13) Uani 1 1 d . . . . .
C24 C 0.5567(6) 0.4292(5) 0.0826(4) 0.0431(17) Uani 1 1 d . . . . .
H24 H 0.5652 0.3634 0.1145 0.052 Uiso 1 1 calc R . . . .
C10 C 0.7117(5) 0.8367(5) 0.1215(3) 0.0336(15) Uani 1 1 d . . . . .
C21 C 0.5932(5) 0.5019(5) 0.0945(4) 0.0311(14) Uani 1 1 d . . . . .
C34 C 0.9808(5) 0.0489(4) 0.4796(3) 0.0274(13) Uani 1 1 d . . . . .
C60 C -0.0571(5) 0.7217(4) 0.2436(3) 0.0296(14) Uani 1 1 d . . . . .
C20 C 0.6511(5) 0.4771(5) 0.1557(3) 0.0310(14) Uani 1 1 d . . . . .
C19 C 0.8996(5) 0.3515(5) 0.2833(3) 0.0321(14) Uani 1 1 d . . . . .
C51 C 0.4274(5) 0.6775(7) 0.2252(4) 0.053(2) Uani 1 1 d . . . . .
H51 H 0.4950 0.6412 0.2092 0.064 Uiso 1 1 calc R . . . .
C54 C 0.1398(5) 0.6906(5) 0.2312(3) 0.0304(13) Uani 1 1 d . . . . .
H54 H 0.1436 0.6376 0.2116 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4103(5) 1.0982(5) 0.0425(4) 0.0359(15) Uani 1 1 d . . . . .
H14 H 0.4003 1.1204 0.0841 0.043 Uiso 1 1 calc R . . . .
C37 C 0.3450(5) 0.0873(5) 0.2390(3) 0.0316(14) Uani 1 1 d . . . . .
H37 H 0.3811 0.0238 0.2328 0.038 Uiso 1 1 calc R . . . .
C55 C 0.0429(5) 0.7458(4) 0.2515(3) 0.0293(13) Uani 1 1 d . . . . .
O18A O 0.6066(12) 0.6933(10) 0.2518(9) 0.038(3) Uani 0.5 1 d . U P A 2
C33 C 0.9120(5) 0.0610(5) 0.4326(3) 0.0271(13) Uani 1 1 d . . . . .
H33 H 0.8855 0.1260 0.4051 0.032 Uiso 1 1 calc R . . . .
C30 C 0.8833(5) -0.0218(4) 0.4268(3) 0.0261(13) Uani 1 1 d . . . . .
C56 C 0.0364(4) 0.8227(4) 0.2831(3) 0.0268(13) Uani 1 1 d . . . . .
H56 H -0.0309 0.8604 0.2982 0.032 Uiso 1 1 calc R . . . .
C59 C 0.3246(5) 0.8072(5) 0.2791(4) 0.0351(15) Uani 1 1 d . . . . .
H59 H 0.3210 0.8583 0.3005 0.042 Uiso 1 1 calc R . . . .
O15 O 0.5666(4) 0.0442(5) 0.2251(3) 0.0567(15) Uani 1 1 d . . . . .
N3B N 0.7331(17) 0.2314(14) 0.0116(10) 0.051(3) Uani 0.362(19) 1 d D U P B 2
O19A O 0.5245(11) 0.8230(10) 0.2961(10) 0.038(3) Uani 0.5 1 d . U P A 2
O11 O 0.7585(5) 0.2338(5) 0.1157(3) 0.0630(16) Uani 1 1 d D . . . .
C49A C 0.5269(15) 0.7547(12) 0.2722(13) 0.031(2) Uani 0.5 1 d . U P A 2
C43 C 0.1839(6) 0.3688(6) 0.2676(6) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.2224 0.4163 0.2678 0.081 Uiso 1 1 calc R . . . .
C32 C 0.9892(5) -0.1318(5) 0.5125(3) 0.0312(14) Uani 1 1 d . . . . .
H32 H 1.0146 -0.1974 0.5398 0.037 Uiso 1 1 calc R . . . .
C38 C 0.2371(5) 0.1116(5) 0.2459(4) 0.0341(15) Uani 1 1 d . . . . .
H38 H 0.1991 0.0656 0.2430 0.041 Uiso 1 1 calc R . . . .
C4 C 0.8880(5) 1.0596(5) 0.1893(3) 0.0353(15) Uani 1 1 d D . . . .
C5B C 0.943(2) 1.023(2) 0.1249(11) 0.0353(17) Uani 0.356(9) 1 d D U P C 2
C40 C 0.0694(4) 0.2323(4) 0.2663(4) 0.0293(13) Uani 1 1 d . . . . .
H40 H 0.0291 0.1864 0.2658 0.035 Uiso 1 1 calc R . . . .
C25 C 0.5060(6) 0.4504(5) 0.0231(4) 0.0376(15) Uani 1 1 d . . . . .
C52 C 0.3372(5) 0.6559(6) 0.2167(4) 0.0470(19) Uani 1 1 d . . . . .
H52 H 0.3429 0.6037 0.1957 0.056 Uiso 1 1 calc R . . . .
C3 C 0.3393(6) 0.9907(6) 0.4313(4) 0.0496(19) Uani 1 1 d . . . . .
H3A H 0.3777 0.9430 0.4035 0.074 Uiso 1 1 calc GR . . . .
H3B H 0.2773 1.0307 0.4108 0.074 Uiso 1 1 calc GR . . . .
H3C H 0.3158 0.9542 0.4820 0.074 Uiso 1 1 calc GR . . . .
C35 C 0.5206(5) 0.1260(6) 0.2375(4) 0.0469(18) Uani 1 1 d . . . . .
C1 C 0.5115(6) 1.0327(8) 0.4043(5) 0.068(3) Uani 1 1 d . . . . .
H1 H 0.5545 1.0773 0.4032 0.081 Uiso 1 1 calc R . . . .
C57 C 0.1277(5) 0.8431(5) 0.2919(4) 0.0309(14) Uani 1 1 d . . . . .
H57 H 0.1226 0.8949 0.3131 0.037 Uiso 1 1 calc R . . . .
C53 C 0.2350(5) 0.7110(5) 0.2389(3) 0.0308(14) Uani 1 1 d . . . . .
O17 O 0.6159(6) 0.5046(6) 0.3137(5) 0.033(2) Uani 0.5 1 d . U P A .
H17A H 0.6524 0.4677 0.2802 0.050 Uiso 0.5 1 d GR U P . .
H17B H 0.5528 0.5388 0.2959 0.050 Uiso 0.5 1 d GR U P . .
O14 O 0.5667(4) 0.1856(5) 0.2478(3) 0.0613(16) Uani 1 1 d . . . . .
C2 C 0.3609(10) 1.1475(7) 0.4496(6) 0.093(4) Uani 1 1 d . . . . .
H2A H 0.3049 1.1857 0.4224 0.140 Uiso 1 1 calc GR . . . .
H2B H 0.4156 1.1880 0.4394 0.140 Uiso 1 1 calc GR . . . .
H2C H 0.3302 1.1302 0.5016 0.140 Uiso 1 1 calc GR . . . .
O21B O 0.6833(7) 0.4608(7) 0.4400(5) 0.039(2) Uani 0.5 1 d . . P A 2
C45 C 0.3515(5) 0.2462(6) 0.2519(4) 0.0455(19) Uani 1 1 d . . . . .
H45 H 0.3916 0.2907 0.2547 0.055 Uiso 1 1 calc R . . . .
C31 C 0.9236(5) -0.1184(5) 0.4656(3) 0.0309(14) Uani 1 1 d . . . . .
H31 H 0.9056 -0.1747 0.4596 0.037 Uiso 1 1 calc R . . . .
C44 C 0.2400(5) 0.2750(5) 0.2588(5) 0.0447(18) Uani 1 1 d . . . . .
C26B C 0.726(3) 0.183(2) 0.0872(13) 0.062(3) Uani 0.362(19) 1 d D U P B 2
H26B H 0.7003 0.1219 0.1123 0.074 Uiso 0.362(19) 1 calc R . P B 2
C9A C 0.977(2) 0.966(4) 0.024(2) 0.045(2) Uani 0.356(9) 1 d . U P C 1
C27B C 0.793(3) 0.311(2) -0.0259(18) 0.084(5) Uani 0.362(19) 1 d D U P B 2
H27A H 0.7474 0.3699 -0.0507 0.126 Uiso 0.362(19) 1 calc GR . P B 2
H27B H 0.8533 0.2889 -0.0617 0.126 Uiso 0.362(19) 1 calc GR . P B 2
H27C H 0.8202 0.3280 0.0091 0.126 Uiso 0.362(19) 1 calc GR . P B 2
C8B C 0.893(2) 0.998(2) 0.0848(15) 0.045(2) Uani 0.356(9) 1 d . U P C 2
H8B H 0.8197 0.9948 0.0997 0.054 Uiso 0.356(9) 1 calc R . P C 2
C48A C 0.6160(13) 0.2613(9) 0.5381(7) 0.049(4) Uani 0.5 1 d D . P D 2
H48A H 0.6825 0.2125 0.5373 0.074 Uiso 0.5 1 calc GR . P D 2
H48B H 0.5618 0.2338 0.5792 0.074 Uiso 0.5 1 calc GR . P D 2
H48C H 0.6281 0.3231 0.5430 0.074 Uiso 0.5 1 calc GR . P D 2
N1 N 0.4088(5) 1.0559(4) 0.4277(3) 0.0419(14) Uani 1 1 d . . . . .
C28B C 0.693(2) 0.1927(18) -0.0325(11) 0.056(4) Uani 0.362(19) 1 d D U P B 2
H28A H 0.6469 0.1447 -0.0010 0.084 Uiso 0.362(19) 1 calc GR . P B 2
H28B H 0.7523 0.1592 -0.0624 0.084 Uiso 0.362(19) 1 calc GR . P B 2
H28C H 0.6514 0.2479 -0.0638 0.084 Uiso 0.362(19) 1 calc GR . P B 2
C18 C 0.9847(15) 0.3616(12) 0.0797(8) 0.137(6) Uani 1 1 d . . . . .
H18A H 0.9963 0.2986 0.1177 0.205 Uiso 1 1 calc GR . . . .
H18B H 1.0077 0.3487 0.0322 0.205 Uiso 1 1 calc GR . . . .
H18C H 0.9090 0.3912 0.0870 0.205 Uiso 1 1 calc GR . . . .
N2 N 1.0429(7) 0.4271(7) 0.0831(5) 0.092(3) Uani 1 1 d . . . . .
C23 C 0.5316(7) 0.6229(5) -0.0088(4) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.5240 0.6893 -0.0398 0.060 Uiso 1 1 calc R . . . .
C41 C 0.0185(5) 0.3238(5) 0.2756(4) 0.0355(15) Uani 1 1 d . . . . .
C42 C 0.0769(6) 0.3933(6) 0.2757(6) 0.062(3) Uani 1 1 d . . . . .
H42 H 0.0412 0.4570 0.2816 0.074 Uiso 1 1 calc R . . . .
C6B C 1.0519(15) 1.0453(17) 0.0958(11) 0.0356(18) Uani 0.356(9) 1 d . U P C 2
H6B H 1.0852 1.0681 0.1227 0.043 Uiso 0.356(9) 1 calc R . P C 2
C7B C 1.1030(19) 1.0330(18) 0.0301(12) 0.049(3) Uani 0.356(9) 1 d . U P C 2
H7B H 1.1778 1.0303 0.0165 0.058 Uiso 0.356(9) 1 calc R . P C 2
C16 C 0.9977(10) 0.5106(8) 0.1123(6) 0.086(3) Uani 1 1 d . . . . .
H16 H 1.0444 0.5453 0.1195 0.103 Uiso 1 1 calc R . . . .
N4B N 0.5118(9) 0.4203(8) 0.3813(6) 0.037(3) Uani 0.5 1 d . . P E 1
C65A C 1.0851(10) 0.3948(9) 0.4627(7) 0.030(2) Uani 0.5 1 d . U P A 1
H65A H 1.0895 0.3643 0.4260 0.036 Uiso 0.5 1 calc R . P A 1
C46B C 0.5984(12) 0.3583(13) 0.3597(8) 0.050(4) Uani 0.5 1 d . . P E 1
H46B H 0.6630 0.3821 0.3496 0.061 Uiso 0.5 1 calc R . P E 1
C17 C 1.1543(10) 0.4100(11) 0.0666(8) 0.133(6) Uani 1 1 d . . . . .
H17C H 1.1817 0.3443 0.0969 0.200 Uiso 1 1 calc GR . . . .
H17D H 1.1798 0.4620 0.0761 0.200 Uiso 1 1 calc GR . . . .
H17E H 1.1793 0.4117 0.0154 0.200 Uiso 1 1 calc GR . . . .
C47B C 0.4069(13) 0.3999(12) 0.3906(10) 0.056(4) Uani 0.5 1 d . . P E 1
H47A H 0.4099 0.3564 0.3609 0.084 Uiso 0.5 1 calc GR . P E 1
H47B H 0.3582 0.4629 0.3755 0.084 Uiso 0.5 1 calc GR . P E 1
H47C H 0.3814 0.3667 0.4418 0.084 Uiso 0.5 1 calc GR . P E 1
C48B C 0.5181(12) 0.5030(10) 0.4035(8) 0.043(3) Uani 0.5 1 d . . P E 1
H48D H 0.5920 0.5002 0.4054 0.064 Uiso 0.5 1 calc GR . P E 1
H48E H 0.4732 0.5000 0.4517 0.064 Uiso 0.5 1 calc GR . P E 1
H48F H 0.4935 0.5655 0.3688 0.064 Uiso 0.5 1 calc GR . P E 1
N4A N 0.5807(10) 0.2822(9) 0.4729(6) 0.043(3) Uani 0.5 1 d . . P D 2
C46A C 0.6424(10) 0.2584(9) 0.4148(7) 0.039(3) Uani 0.5 1 d D . P D 2
H46A H 0.7137 0.2256 0.4172 0.047 Uiso 0.5 1 calc R . P D 2
C47A C 0.4776(12) 0.3386(13) 0.4715(8) 0.058(4) Uani 0.5 1 d D . P D 2
H47D H 0.4282 0.3084 0.5149 0.087 Uiso 0.5 1 calc GR . P D 2
H47E H 0.4553 0.3394 0.4282 0.087 Uiso 0.5 1 calc GR . P D 2
H47F H 0.4774 0.4072 0.4706 0.087 Uiso 0.5 1 calc GR . P D 2
C61A C 0.7658(9) 0.6416(9) 0.3886(6) 0.027(2) Uani 0.5 1 d . U P A 1
C63A C 0.9250(11) 0.5173(11) 0.4281(8) 0.0249(18) Uani 0.5 1 d . U P A 1
H63A H 0.9275 0.4885 0.3909 0.030 Uiso 0.5 1 calc R . P A 1
C62A C 0.8461(12) 0.5965(10) 0.4386(7) 0.026(2) Uani 0.5 1 d . U P A 1
C64A C 1.0031(9) 0.4774(11) 0.4720(7) 0.0249(18) Uani 0.5 1 d . U P A 1
C66A C 1.1575(9) 0.3595(8) 0.5069(6) 0.024(2) Uani 0.5 1 d . U P A 1
H66A H 1.2118 0.3039 0.5008 0.029 Uiso 0.5 1 calc R . P A 1
C62B C 0.8400(11) 0.4981(10) 0.4559(7) 0.035(3) Uani 0.5 1 d . . P A 2
C65B C 0.8518(11) 0.4090(10) 0.5139(8) 0.040(3) Uani 0.5 1 d . . P A 2
H65B H 0.8039 0.3636 0.5278 0.048 Uiso 0.5 1 calc R . P A 2
C61B C 0.7497(10) 0.5192(10) 0.4165(7) 0.035(3) Uani 0.5 1 d . . P A 2
C66B C 0.9345(13) 0.3897(11) 0.5496(8) 0.048(4) Uani 0.5 1 d . . P A 2
H66B H 0.9430 0.3303 0.5882 0.058 Uiso 0.5 1 calc R . P A 2
C64B C 0.9935(11) 0.5437(11) 0.4700(7) 0.035(3) Uani 0.5 1 d . . P A 2
C63B C 0.9082(14) 0.5615(13) 0.4358(8) 0.035(3) Uani 0.5 1 d . . P A 2
H63B H 0.8984 0.6204 0.3970 0.043 Uiso 0.5 1 calc R . P A 2
N5 N 0.3413(10) 0.6461(10) 0.4493(7) 0.053(3) Uani 0.5 1 d . . P F 3
O23 O 0.4626(9) 0.7247(9) 0.4637(6) 0.052(3) Uani 0.5 1 d . . P F 3
C67 C 0.4371(13) 0.6684(11) 0.4358(8) 0.045(4) Uani 0.5 1 d . . P F 3
H67 H 0.4912 0.6399 0.4024 0.055 Uiso 0.5 1 calc R . P F 3
C68 C 0.2537(14) 0.6907(17) 0.4958(12) 0.076(6) Uani 0.5 1 d . . P F 3
H68A H 0.2723 0.7482 0.5028 0.114 Uiso 0.5 1 calc GR . P F 3
H68B H 0.2380 0.6413 0.5429 0.114 Uiso 0.5 1 calc GR . P F 3
H68C H 0.1910 0.7128 0.4735 0.114 Uiso 0.5 1 calc GR . P F 3
C69 C 0.3197(15) 0.5818(12) 0.4158(9) 0.061(5) Uani 0.5 1 d . . P F 3
H69A H 0.2932 0.5245 0.4532 0.091 Uiso 0.5 1 calc GR . P F 3
H69B H 0.3851 0.5579 0.3846 0.091 Uiso 0.5 1 calc GR . P F 3
H69C H 0.2659 0.6185 0.3865 0.091 Uiso 0.5 1 calc GR . P F 3
O21A O 0.7094(7) 0.7213(7) 0.3910(5) 0.024(2) Uani 0.5 1 d . . P A 1
O20 O 0.6626(9) 0.7650(8) 0.3960(5) 0.033(2) Uani 0.5 1 d . . P A 2
H20A H 0.6874 0.7056 0.3876 0.049 Uiso 0.5 1 d GR . P A 2
H20B H 0.5936 0.7649 0.4130 0.049 Uiso 0.5 1 d GR . P A 2
C9B C 0.9524(11) 0.9762(19) 0.0198(11) 0.045(2) Uani 0.644(9) 1 d . . P C 2
C8A C 0.9284(10) 0.9710(12) 0.0963(8) 0.045(2) Uani 0.644(9) 1 d . U P C 1
H8A H 0.8821 0.9266 0.1273 0.054 Uiso 0.644(9) 1 calc R . P C 1
C6A C 1.0194(8) 1.1048(9) 0.0741(6) 0.0353(17) Uani 0.644(9) 1 d . U P C 1
H6A H 1.0387 1.1508 0.0914 0.042 Uiso 0.644(9) 1 calc R . P C 1
C7A C 1.0606(10) 1.1014(10) 0.0031(6) 0.049(3) Uani 0.644(9) 1 d . U P C 1
H7A H 1.1116 1.1413 -0.0275 0.058 Uiso 0.644(9) 1 calc R . P C 1
C5A C 0.9522(12) 1.0434(12) 0.1190(6) 0.0353(17) Uani 0.644(9) 1 d D . P C 1
O19B O 0.5055(10) 0.8651(8) 0.2883(8) 0.028(3) Uani 0.5 1 d . . P A 1
C49B C 0.5136(15) 0.7905(12) 0.2667(14) 0.032(2) Uani 0.5 1 d . U P A 1
O18B O 0.6066(11) 0.7310(8) 0.2564(7) 0.025(3) Uani 0.5 1 d . . P A 1
C26A C 0.7378(16) 0.1926(14) 0.0747(7) 0.062(3) Uani 0.638(19) 1 d D U P B 1
H26A H 0.6979 0.1406 0.1001 0.075 Uiso 0.638(19) 1 calc R . P B 1
N3A N 0.7599(11) 0.2072(9) 0.0065(6) 0.051(3) Uani 0.638(19) 1 d D U P B 1
C27A C 0.7991(18) 0.2975(13) -0.0382(9) 0.084(5) Uani 0.638(19) 1 d D . P B 1
H27D H 0.7467 0.3407 -0.0670 0.126 Uiso 0.638(19) 1 calc GR . P B 1
H27E H 0.8662 0.2803 -0.0706 0.126 Uiso 0.638(19) 1 calc GR . P B 1
H27F H 0.8110 0.3328 -0.0072 0.126 Uiso 0.638(19) 1 calc GR . P B 1
C28A C 0.7377(13) 0.1473(11) -0.0317(7) 0.056(4) Uani 0.638(19) 1 d D U P B 1
H28D H 0.7064 0.0909 0.0033 0.084 Uiso 0.638(19) 1 calc GR . P B 1
H28E H 0.8040 0.1218 -0.0614 0.084 Uiso 0.638(19) 1 calc GR . P B 1
H28F H 0.6877 0.1883 -0.0631 0.084 Uiso 0.638(19) 1 calc GR . P B 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
La2 O5 2.462(4) . ?
La2 O40 2.526(4) 1_655 ?
La2 O9 2.437(4) . ?
La2 O22 2.446(5) . ?
La2 O7 2.435(4) . ?
La2 O6 2.572(6) . ?
La2 O18A 2.282(15) . ?
La2 O17 2.762(8) . ?
La2 H17A 2.6780 . ?
La2 O18B 2.550(13) . ?
La3 O3 2.532(4) 1_545 ?
La3 O13 2.422(4) . ?
La3 O8 2.405(4) . ?
La3 O16 2.517(5) . ?
La3 O2 2.801(5) 1_545 ?
La3 O10 2.425(5) . ?
La3 O11 2.548(6) . ?
La3 C4 2.958(6) 1_545 ?
La3 O14 2.391(5) . ?
La1 O12 2.509(4) 1_565 ?
La1 O4 2.423(5) . ?
La1 O39 2.489(5) 1_655 ?
La1 O2 2.537(5) . ?
La1 O1 2.488(5) . ?
La1 O15 2.529(5) 1_565 ?
La1 O19A 2.574(16) . ?
La1 O21A 2.667(9) . ?
La1 O20 2.355(9) . ?
La1 O19B 2.562(13) . ?
O12 La1 2.509(4) 1_545 ?
O12 C29 1.262(7) . ?
O3 La3 2.532(4) 1_565 ?
O3 C4 1.264(8) . ?
O13 C29 1.258(7) . ?
O4 C10 1.261(8) . ?
O39 La1 2.489(5) 1_455 ?
O39 C60 1.252(8) . ?
O8 C19 1.262(8) . ?
O5 C10 1.252(8) . ?
O40 La2 2.526(4) 1_455 ?
O40 C60 1.253(8) . ?
O9 C20 1.251(8) . ?
O22 C61A 1.192(13) . ?
O22 C61B 1.306(14) . ?
O7 C19 1.236(8) . ?
O16 C46B 1.180(17) . ?
O16 C46A 1.380(15) . ?
O2 La3 2.801(5) 1_565 ?
O2 C4 1.279(8) . ?
O6 C16 1.135(13) . ?
C15 H15 0.9500 . ?
C15 C11 1.409(9) 2_675 ?
C15 C14 1.356(9) . ?
C50 C51 1.403(11) . ?
C50 C59 1.360(9) . ?
C50 C49A 1.52(2) . ?
C50 C49B 1.54(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.366(9) . ?
C12 C13 1.414(9) . ?
C29 C30 1.510(8) . ?
C36 C37 1.402(9) . ?
C36 C35 1.501(9) . ?
C36 C45 1.371(10) . ?
C22 H22 0.9500 . ?
C22 C21 1.401(9) . ?
C22 C23 1.372(10) . ?
O1 C1 1.221(11) . ?
O10 C20 1.247(8) . ?
C11 C15 1.409(9) 2_675 ?
C11 C10 1.495(9) . ?
C58 C59 1.437(8) . ?
C58 C57 1.412(9) . ?
C58 C53 1.409(9) . ?
C13 C13 1.406(13) 2_675 ?
C13 C14 1.430(9) . ?
C39 C38 1.424(9) . ?
C39 C40 1.410(8) . ?
C39 C44 1.429(9) . ?
C24 H24 0.9500 . ?
C24 C21 1.362(9) . ?
C24 C25 1.427(10) . ?
C21 C20 1.509(8) . ?
C34 C34 1.418(12) 2_756 ?
C34 C33 1.416(8) . ?
C34 C32 1.413(8) 2_756 ?
C60 C55 1.509(8) . ?
C19 C41 1.505(9) 1_655 ?
C51 H51 0.9500 . ?
C51 C52 1.372(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.367(9) . ?
C54 C53 1.420(8) . ?
C14 H14 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.364(9) . ?
C55 C56 1.416(9) . ?
O18A C49A 1.26(2) . ?
C33 H33 0.9500 . ?
C33 C30 1.383(8) . ?
C30 C31 1.400(9) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(8) . ?
C59 H59 0.9500 . ?
O15 La1 2.529(5) 1_545 ?
O15 C35 1.252(9) . ?
N3B C26B 1.43(3) . ?
N3B C27B 1.443(7) . ?
N3B C28B 1.443(7) . ?
O19A C49A 1.21(2) . ?
O11 C26B 1.268(11) . ?
O11 C26A 1.268(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.410(10) . ?
C43 C42 1.352(11) . ?
C32 C34 1.413(8) 2_756 ?
C32 H32 0.9500 . ?
C32 C31 1.377(9) . ?
C38 H38 0.9500 . ?
C4 La3 2.958(6) 1_565 ?
C4 C5B 1.490(9) . ?
C4 C5A 1.490(9) . ?
C5B C8B 1.34(3) . ?
C5B C6B 1.48(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.367(9) . ?
C25 C25 1.420(13) 2_665 ?
C25 C23 1.404(9) 2_665 ?
C52 H52 0.9500 . ?
C52 C53 1.426(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N1 1.444(9) . ?
C35 O14 1.262(9) . ?
C1 H1 0.9500 . ?
C1 N1 1.311(10) . ?
C57 H57 0.9500 . ?
O17 H17A 0.9456 . ?
O17 H17B 0.9501 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 N1 1.462(10) . ?
O21B C61B 1.261(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.413(9) . ?
C31 H31 0.9500 . ?
C26B H26B 0.9500 . ?
C9A C9A 1.26(8) 2_775 ?
C9A C8A 1.44(3) . ?
C9A C7A 1.49(4) 2_775 ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C8B H8B 0.9500 . ?
C8B C9B 1.41(3) . ?
C48A H48A 0.9800 . ?
C48A H48B 0.9800 . ?
C48A H48C 0.9800 . ?
C48A N4A 1.412(18) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 N2 1.385(17) . ?
N2 C16 1.432(15) . ?
N2 C17 1.401(15) . ?
C23 C25 1.404(9) 2_665 ?
C23 H23 0.9500 . ?
C41 C19 1.505(9) 1_455 ?
C41 C42 1.410(10) . ?
C42 H42 0.9500 . ?
C6B H6B 0.9500 . ?
C6B C7B 1.35(3) . ?
C7B H7B 0.9500 . ?
C7B C9B 1.44(3) 2_775 ?
C16 H16 0.9500 . ?
N4B C46B 1.332(19) . ?
N4B C47B 1.443(19) . ?
N4B C48B 1.425(17) . ?
C65A H65A 0.9500 . ?
C65A C64A 1.421(18) . ?
C65A C66A 1.368(17) . ?
C46B H46B 0.9500 . ?
C17 H17C 0.9800 . ?
C17 H17D 0.9800 . ?
C17 H17E 0.9800 . ?
C47B H47A 0.9800 . ?
C47B H47B 0.9800 . ?
C47B H47C 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
N4A C46A 1.319(17) . ?
N4A C47A 1.41(2) . ?
C46A H46A 0.9500 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
C61A C62A 1.530(19) . ?
C61A O21A 1.210(16) . ?
C63A H63A 0.9500 . ?
C63A C62A 1.371(19) . ?
C63A C64A 1.422(19) . ?
C62A C66A 1.408(17) 2_766 ?
C64A C64A 1.44(3) 2_766 ?
C66A C62A 1.408(17) 2_766 ?
C66A H66A 0.9500 . ?
C62B C65B 1.424(19) . ?
C62B C61B 1.517(18) . ?
C62B C63B 1.34(2) . ?
C65B H65B 0.9500 . ?
C65B C66B 1.385(19) . ?
C66B H66B 0.9500 . ?
C66B C64B 1.412(19) 2_766 ?
C64B C66B 1.412(19) 2_766 ?
C64B C64B 1.43(3) 2_766 ?
C64B C63B 1.40(2) . ?
C63B H63B 0.9500 . ?
N5 C67 1.32(2) . ?
N5 C68 1.44(2) . ?
N5 C69 1.42(2) . ?
O23 C67 1.268(19) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O20 H20A 0.8885 . ?
O20 H20B 0.8876 . ?
C9B C7B 1.44(3) 2_775 ?
C9B C9B 1.50(4) 2_775 ?
C8A H8A 0.9500 . ?
C8A C5A 1.393(17) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.386(15) . ?
C6A C5A 1.351(15) . ?
C7A C9A 1.49(4) 2_775 ?
C7A H7A 0.9500 . ?
O19B C49B 1.25(2) . ?
C49B O18B 1.323(19) . ?
C26A H26A 0.9500 . ?
C26A N3A 1.269(16) . ?
N3A C27A 1.444(7) . ?
N3A C28A 1.444(7) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 La2 O40 83.66(14) . 1_655 ?
O5 La2 O6 78.24(17) . . ?
O5 La2 O17 129.2(2) . . ?
O5 La2 H17A 128.5 . . ?
O5 La2 O18B 72.7(3) . . ?
O40 La2 O6 73.24(17) 1_655 . ?
O40 La2 O17 145.2(2) 1_655 . ?
O40 La2 H17A 145.8 1_655 . ?
O40 La2 O18B 118.8(3) 1_655 . ?
O9 La2 O5 81.89(17) . . ?
O9 La2 O40 143.55(18) . 1_655 ?
O9 La2 O22 130.46(17) . . ?
O9 La2 O6 71.14(18) . . ?
O9 La2 O17 63.7(2) . . ?
O9 La2 H17A 50.3 . . ?
O9 La2 O18B 88.3(3) . . ?
O22 La2 O5 133.29(15) . . ?
O22 La2 O40 82.57(16) . 1_655 ?
O22 La2 O6 137.90(17) . . ?
O22 La2 O17 66.7(2) . . ?
O22 La2 H17A 81.6 . . ?
O22 La2 O18B 75.5(3) . . ?
O7 La2 O5 149.89(16) . . ?
O7 La2 O40 83.92(15) . 1_655 ?
O7 La2 O9 92.19(18) . . ?
O7 La2 O22 71.65(16) . . ?
O7 La2 O6 71.94(17) . . ?
O7 La2 O17 71.6(2) . . ?
O7 La2 H17A 62.3 . . ?
O7 La2 O18B 136.9(3) . . ?
O6 La2 O17 119.4(2) . . ?
O6 La2 H17A 99.5 . . ?
O18A La2 O5 77.0(4) . . ?
O18A La2 O40 130.9(4) . 1_655 ?
O18A La2 O9 77.5(4) . . ?
O18A La2 O22 79.1(4) . . ?
O18A La2 O7 130.7(4) . . ?
O18A La2 O6 142.3(4) . . ?
O18A La2 O17 60.5(4) . . ?
O18A La2 H17A 75.0 . . ?
O17 La2 H17A 19.9 . . ?
O18B La2 O6 146.5(3) . . ?
O18B La2 O17 70.2(3) . . ?
O18B La2 H17A 86.1 . . ?
O3 La3 O2 48.78(14) 1_545 1_545 ?
O3 La3 O11 73.63(17) 1_545 . ?
O3 La3 C4 25.11(16) 1_545 1_545 ?
O13 La3 O3 79.10(14) . 1_545 ?
O13 La3 O16 74.72(16) . . ?
O13 La3 O2 69.55(13) . 1_545 ?
O13 La3 O10 149.31(18) . . ?
O13 La3 O11 137.38(17) . . ?
O13 La3 C4 79.61(16) . 1_545 ?
O8 La3 O3 76.92(15) . 1_545 ?
O8 La3 O13 84.72(15) . . ?
O8 La3 O16 78.51(17) . . ?
O8 La3 O2 122.44(14) . 1_545 ?
O8 La3 O10 83.38(16) . . ?
O8 La3 O11 119.11(19) . . ?
O8 La3 C4 101.97(17) . 1_545 ?
O16 La3 O3 145.40(17) . 1_545 ?
O16 La3 O2 135.47(15) . 1_545 ?
O16 La3 O11 140.47(19) . . ?
O16 La3 C4 154.18(18) . 1_545 ?
O2 La3 C4 25.47(16) 1_545 1_545 ?
O10 La3 O3 125.0(2) . 1_545 ?
O10 La3 O16 75.2(2) . . ?
O10 La3 O2 139.67(17) . 1_545 ?
O10 La3 O11 72.5(2) . . ?
O10 La3 C4 130.6(2) . 1_545 ?
O11 La3 O2 67.84(17) . 1_545 ?
O11 La3 C4 61.96(18) . 1_545 ?
O14 La3 O3 128.15(17) . 1_545 ?
O14 La3 O13 92.76(19) . . ?
O14 La3 O8 153.92(17) . . ?
O14 La3 O16 75.80(19) . . ?
O14 La3 O2 80.21(17) . 1_545 ?
O14 La3 O10 85.8(2) . . ?
O14 La3 O11 79.6(2) . . ?
O14 La3 C4 103.08(19) . 1_545 ?
O12 La1 O2 69.48(15) 1_565 . ?
O12 La1 O15 119.23(16) 1_565 1_565 ?
O12 La1 O19A 140.4(4) 1_565 . ?
O12 La1 O21A 74.0(2) 1_565 . ?
O12 La1 O19B 141.9(3) 1_565 . ?
O4 La1 O12 139.76(15) . 1_565 ?
O4 La1 O39 71.96(15) . 1_655 ?
O4 La1 O2 80.43(16) . . ?
O4 La1 O1 142.14(17) . . ?
O4 La1 O15 73.70(16) . 1_565 ?
O4 La1 O19A 77.8(4) . . ?
O4 La1 O21A 116.5(2) . . ?
O4 La1 O19B 78.3(3) . . ?
O39 La1 O12 79.96(14) 1_655 1_565 ?
O39 La1 O2 86.56(15) 1_655 . ?
O39 La1 O15 142.33(16) 1_655 1_565 ?
O39 La1 O19A 110.5(3) 1_655 . ?
O39 La1 O21A 64.7(2) 1_655 . ?
O39 La1 O19B 122.2(3) 1_655 . ?
O2 La1 O19A 146.2(4) . . ?
O2 La1 O21A 136.7(2) . . ?
O2 La1 O19B 135.5(3) . . ?
O1 La1 O12 73.79(16) . 1_565 ?
O1 La1 O39 144.46(18) . 1_655 ?
O1 La1 O2 105.7(2) . . ?
O1 La1 O15 72.8(2) . 1_565 ?
O1 La1 O19A 77.8(4) . . ?
O1 La1 O21A 85.1(3) . . ?
O1 La1 O19B 71.6(3) . . ?
O15 La1 O2 72.84(17) 1_565 . ?
O15 La1 O19A 76.4(3) 1_565 . ?
O15 La1 O21A 148.1(2) 1_565 . ?
O15 La1 O19B 63.9(3) 1_565 . ?
O20 La1 O12 74.1(3) . 1_565 ?
O20 La1 O4 127.0(3) . . ?
O20 La1 O39 80.9(3) . 1_655 ?
O20 La1 O2 143.0(3) . . ?
O20 La1 O1 69.2(3) . . ?
O20 La1 O15 133.5(3) . 1_565 ?
O20 La1 O19A 70.3(4) . . ?
O19B La1 O21A 87.7(4) . . ?
C29 O12 La1 131.2(4) . 1_545 ?
C4 O3 La3 96.6(4) . 1_565 ?
C29 O13 La3 139.4(4) . . ?
C10 O4 La1 151.5(5) . . ?
C60 O39 La1 171.8(4) . 1_455 ?
C19 O8 La3 153.0(4) . . ?
C10 O5 La2 122.8(4) . . ?
C60 O40 La2 111.9(4) . 1_455 ?
C20 O9 La2 149.2(5) . . ?
C61A O22 La2 134.2(6) . . ?
C61B O22 La2 138.3(6) . . ?
C19 O7 La2 152.8(5) . . ?
C46B O16 La3 126.7(8) . . ?
C46A O16 La3 117.7(6) . . ?
La1 O2 La3 118.63(16) . 1_565 ?
C4 O2 La3 84.1(4) . 1_565 ?
C4 O2 La1 152.0(5) . . ?
C16 O6 La2 138.3(8) . . ?
C11 C15 H15 119.6 2_675 . ?
C14 C15 H15 119.6 . . ?
C14 C15 C11 120.8(6) . 2_675 ?
C51 C50 C49A 112.5(9) . . ?
C51 C50 C49B 127.1(9) . . ?
C59 C50 C51 120.3(6) . . ?
C59 C50 C49A 126.8(9) . . ?
C59 C50 C49B 112.3(9) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.7(6) . . ?
C13 C12 H12 119.6 . . ?
O12 C29 C30 116.4(5) . . ?
O13 C29 O12 125.7(5) . . ?
O13 C29 C30 117.7(5) . . ?
C37 C36 C35 120.1(6) . . ?
C45 C36 C37 120.4(6) . . ?
C45 C36 C35 119.3(6) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0(6) . . ?
C1 O1 La1 145.8(7) . . ?
C20 O10 La3 170.8(6) . . ?
C15 C11 C10 120.4(6) 2_675 . ?
C12 C11 C15 120.2(6) . 2_675 ?
C12 C11 C10 119.3(6) . . ?
C57 C58 C59 121.9(6) . . ?
C53 C58 C59 118.9(6) . . ?
C53 C58 C57 119.1(5) . . ?
C12 C13 C14 121.6(6) . . ?
C13 C13 C12 118.8(8) 2_675 . ?
C13 C13 C14 119.5(7) 2_675 . ?
C38 C39 C44 118.8(6) . . ?
C40 C39 C38 122.5(5) . . ?
C40 C39 C44 118.7(5) . . ?
C21 C24 H24 119.5 . . ?
C21 C24 C25 121.0(6) . . ?
C25 C24 H24 119.5 . . ?
O4 C10 C11 116.2(6) . . ?
O5 C10 O4 125.2(6) . . ?
O5 C10 C11 118.6(6) . . ?
C22 C21 C20 119.2(5) . . ?
C24 C21 C22 120.5(6) . . ?
C24 C21 C20 120.2(6) . . ?
C33 C34 C34 119.0(7) . 2_756 ?
C32 C34 C34 119.3(7) 2_756 2_756 ?
C32 C34 C33 121.6(6) 2_756 . ?
O39 C60 O40 123.2(5) . . ?
O39 C60 C55 119.4(5) . . ?
O40 C60 C55 117.3(6) . . ?
O9 C20 C21 116.6(6) . . ?
O10 C20 O9 123.7(6) . . ?
O10 C20 C21 119.7(5) . . ?
O8 C19 C41 117.5(5) . 1_655 ?
O7 C19 O8 124.3(6) . . ?
O7 C19 C41 118.2(6) . 1_655 ?
C50 C51 H51 119.7 . . ?
C52 C51 C50 120.7(6) . . ?
C52 C51 H51 119.7 . . ?
C55 C54 H54 119.3 . . ?
C55 C54 C53 121.4(6) . . ?
C53 C54 H54 119.3 . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C54 C55 C60 120.2(6) . . ?
C54 C55 C56 119.6(5) . . ?
C56 C55 C60 120.2(5) . . ?
C49A O18A La2 163.2(13) . . ?
C34 C33 H33 119.9 . . ?
C30 C33 C34 120.1(6) . . ?
C30 C33 H33 119.9 . . ?
C33 C30 C29 119.3(5) . . ?
C33 C30 C31 120.8(5) . . ?
C31 C30 C29 119.8(5) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 H56 119.9 . . ?
C50 C59 C58 120.7(6) . . ?
C50 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C35 O15 La1 134.1(5) . 1_545 ?
C26B N3B C27B 122.2(19) . . ?
C26B N3B C28B 120.3(15) . . ?
C28B N3B C27B 117(2) . . ?
C49A O19A La1 124.3(10) . . ?
C26B O11 La3 127.2(13) . . ?
C26A O11 La3 139.4(8) . . ?
O18A C49A C50 117.3(16) . . ?
O19A C49A C50 113.6(13) . . ?
O19A C49A O18A 128.7(17) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C42 C43 C44 121.9(7) . . ?
C34 C32 H32 119.7 2_756 . ?
C31 C32 C34 120.6(6) . 2_756 ?
C31 C32 H32 119.7 . . ?
C39 C38 H38 119.6 . . ?
C37 C38 C39 120.8(6) . . ?
C37 C38 H38 119.6 . . ?
O3 C4 La3 58.2(3) . 1_565 ?
O3 C4 O2 121.3(6) . . ?
O3 C4 C5B 126.5(11) . . ?
O3 C4 C5A 115.3(7) . . ?
O2 C4 La3 70.4(4) . 1_565 ?
O2 C4 C5B 112.2(11) . . ?
O2 C4 C5A 122.5(8) . . ?
C5B C4 La3 148.9(14) . 1_565 ?
C5A C4 La3 141.3(8) . 1_565 ?
C8B C5B C4 124(2) . . ?
C8B C5B C6B 120.7(15) . . ?
C6B C5B C4 112.9(17) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C25 C25 C24 118.0(7) 2_665 . ?
C23 C25 C24 122.6(6) 2_665 . ?
C23 C25 C25 119.4(8) 2_665 2_665 ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(7) . . ?
C53 C52 H52 119.7 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
O15 C35 C36 118.3(7) . . ?
O15 C35 O14 124.3(6) . . ?
O14 C35 C36 117.4(7) . . ?
O1 C1 H1 117.1 . . ?
O1 C1 N1 125.7(7) . . ?
N1 C1 H1 117.1 . . ?
C58 C57 H57 119.6 . . ?
C56 C57 C58 120.8(6) . . ?
C56 C57 H57 119.6 . . ?
C58 C53 C54 118.9(5) . . ?
C58 C53 C52 118.7(6) . . ?
C54 C53 C52 122.4(6) . . ?
La2 O17 H17A 75.0 . . ?
La2 O17 H17B 106.3 . . ?
H17A O17 H17B 103.0 . . ?
C35 O14 La3 144.2(5) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
C36 C45 H45 119.4 . . ?
C36 C45 C44 121.1(6) . . ?
C44 C45 H45 119.4 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(6) . . ?
C32 C31 H31 120.0 . . ?
C43 C44 C39 118.3(6) . . ?
C43 C44 C45 123.3(6) . . ?
C45 C44 C39 118.4(6) . . ?
N3B C26B H26B 125.4 . . ?
O11 C26B N3B 109.2(18) . . ?
O11 C26B H26B 125.4 . . ?
C9A C9A C8A 124(5) 2_775 . ?
C9A C9A C7A 117(4) 2_775 2_775 ?
C8A C9A C7A 116(2) . 2_775 ?
N3B C27B H27A 109.5 . . ?
N3B C27B H27B 109.5 . . ?
N3B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C5B C8B H8B 120.7 . . ?
C5B C8B C9B 118.6(19) . . ?
C9B C8B H8B 120.7 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
N4A C48A H48A 109.5 . . ?
N4A C48A H48B 109.5 . . ?
N4A C48A H48C 109.5 . . ?
C3 N1 C2 118.1(7) . . ?
C1 N1 C3 119.8(6) . . ?
C1 N1 C2 122.1(8) . . ?
N3B C28B H28A 109.5 . . ?
N3B C28B H28B 109.5 . . ?
N3B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
C18 N2 C16 124.0(12) . . ?
C18 N2 C17 122.3(13) . . ?
C17 N2 C16 113.1(13) . . ?
C22 C23 C25 121.0(7) . 2_665 ?
C22 C23 H23 119.5 . . ?
C25 C23 H23 119.5 2_665 . ?
C40 C41 C19 119.6(6) . 1_455 ?
C40 C41 C42 120.5(6) . . ?
C42 C41 C19 119.9(6) . 1_455 ?
C43 C42 C41 119.8(7) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C5B C6B H6B 120.6 . . ?
C7B C6B C5B 118.7(18) . . ?
C7B C6B H6B 120.6 . . ?
C6B C7B H7B 119.0 . . ?
C6B C7B C9B 122(2) . 2_775 ?
C9B C7B H7B 119.0 2_775 . ?
O6 C16 N2 123.3(12) . . ?
O6 C16 H16 118.4 . . ?
N2 C16 H16 118.4 . . ?
C46B N4B C47B 120.9(13) . . ?
C46B N4B C48B 121.9(13) . . ?
C48B N4B C47B 116.9(11) . . ?
C64A C65A H65A 120.3 . . ?
C66A C65A H65A 120.3 . . ?
C66A C65A C64A 119.4(12) . . ?
O16 C46B N4B 131.2(15) . . ?
O16 C46B H46B 114.4 . . ?
N4B C46B H46B 114.4 . . ?
N2 C17 H17C 109.5 . . ?
N2 C17 H17D 109.5 . . ?
N2 C17 H17E 109.5 . . ?
H17C C17 H17D 109.5 . . ?
H17C C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
N4B C47B H47A 109.5 . . ?
N4B C47B H47B 109.5 . . ?
N4B C47B H47C 109.5 . . ?
H47A C47B H47B 109.5 . . ?
H47A C47B H47C 109.5 . . ?
H47B C47B H47C 109.5 . . ?
N4B C48B H48D 109.5 . . ?
N4B C48B H48E 109.5 . . ?
N4B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C46A N4A C48A 122.9(14) . . ?
C46A N4A C47A 121.6(12) . . ?
C47A N4A C48A 115.3(10) . . ?
O16 C46A H46A 118.4 . . ?
N4A C46A O16 123.2(12) . . ?
N4A C46A H46A 118.4 . . ?
N4A C47A H47D 109.5 . . ?
N4A C47A H47E 109.5 . . ?
N4A C47A H47F 109.5 . . ?
H47D C47A H47E 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
O22 C61A C62A 116.6(10) . . ?
O22 C61A O21A 124.3(11) . . ?
O21A C61A C62A 118.6(12) . . ?
C62A C63A H63A 119.5 . . ?
C62A C63A C64A 121.1(14) . . ?
C64A C63A H63A 119.5 . . ?
C63A C62A C61A 120.4(12) . . ?
C63A C62A C66A 119.9(13) . 2_766 ?
C66A C62A C61A 119.6(12) 2_766 . ?
C65A C64A C63A 122.2(13) . . ?
C65A C64A C64A 119.8(15) . 2_766 ?
C63A C64A C64A 118.0(15) . 2_766 ?
C65A C66A C62A 121.8(12) . 2_766 ?
C65A C66A H66A 119.1 . . ?
C62A C66A H66A 119.1 2_766 . ?
C65B C62B C61B 118.9(11) . . ?
C63B C62B C65B 120.6(13) . . ?
C63B C62B C61B 120.5(12) . . ?
C62B C65B H65B 120.6 . . ?
C66B C65B C62B 118.8(12) . . ?
C66B C65B H65B 120.6 . . ?
O22 C61B C62B 115.5(10) . . ?
O21B C61B O22 125.5(11) . . ?
O21B C61B C62B 118.4(11) . . ?
C65B C66B H66B 119.2 . . ?
C65B C66B C64B 121.6(12) . 2_766 ?
C64B C66B H66B 119.2 2_766 . ?
C66B C64B C64B 117.8(14) 2_766 2_766 ?
C63B C64B C66B 123.1(13) . 2_766 ?
C63B C64B C64B 119.0(15) . 2_766 ?
C62B C63B C64B 122.1(14) . . ?
C62B C63B H63B 118.9 . . ?
C64B C63B H63B 118.9 . . ?
C67 N5 C68 120.8(16) . . ?
C67 N5 C69 121.7(15) . . ?
C69 N5 C68 117.5(15) . . ?
N5 C67 H67 117.3 . . ?
O23 C67 N5 125.3(15) . . ?
O23 C67 H67 117.3 . . ?
N5 C68 H68A 109.5 . . ?
N5 C68 H68B 109.5 . . ?
N5 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N5 C69 H69A 109.5 . . ?
N5 C69 H69B 109.5 . . ?
N5 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61A O21A La1 130.3(8) . . ?
La1 O20 H20A 110.5 . . ?
La1 O20 H20B 110.1 . . ?
H20A O20 H20B 103.6 . . ?
C8B C9B C7B 119.2(16) . 2_775 ?
C8B C9B C9B 119(2) . 2_775 ?
C7B C9B C9B 111(2) 2_775 2_775 ?
C9A C8A H8A 121.6 . . ?
C5A C8A C9A 116.8(17) . . ?
C5A C8A H8A 121.6 . . ?
C7A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
C5A C6A C7A 120.9(10) . . ?
C9A C7A H7A 121.0 2_775 . ?
C6A C7A C9A 118.0(17) . 2_775 ?
C6A C7A H7A 121.0 . . ?
C8A C5A C4 116.7(10) . . ?
C6A C5A C4 122.2(9) . . ?
C6A C5A C8A 120.4(9) . . ?
C49B O19B La1 111.1(9) . . ?
O19B C49B C50 125.6(12) . . ?
O19B C49B O18B 120.1(18) . . ?
O18B C49B C50 113.9(15) . . ?
C49B O18B La2 172.4(12) . . ?
O11 C26A H26A 113.7 . . ?
O11 C26A N3A 132.6(13) . . ?
N3A C26A H26A 113.7 . . ?
C26A N3A C27A 118.1(11) . . ?
C26A N3A C28A 125.6(11) . . ?
C27A N3A C28A 115.9(11) . . ?
N3A C27A H27D 109.5 . . ?
N3A C27A H27E 109.5 . . ?
N3A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N3A C28A H28D 109.5 . . ?
N3A C28A H28E 109.5 . . ?
N3A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
La2 O5 C10 O4 50.7(8) . . . . ?
La2 O5 C10 C11 -130.3(5) . . . . ?
La2 O40 C60 O39 -6.5(8) 1_455 . . . ?
La2 O40 C60 C55 172.2(4) 1_455 . . . ?
La2 O9 C20 O10 5.7(14) . . . . ?
La2 O9 C20 C21 -172.7(6) . . . . ?
La2 O22 C61A C62A -122.4(9) . . . . ?
La2 O22 C61A O21A 65.5(15) . . . . ?
La2 O22 C61B O21B -55.0(18) . . . . ?
La2 O22 C61B C62B 116.0(10) . . . . ?
La2 O7 C19 O8 -78.5(11) . . . . ?
La2 O7 C19 C41 101.5(10) . . . 1_655 ?
La2 O6 C16 N2 142.1(9) . . . . ?
La2 O18A C49A C50 175(4) . . . . ?
La2 O18A C49A O19A 3(6) . . . . ?
La3 O3 C4 O2 -33.1(7) 1_565 . . . ?
La3 O3 C4 C5B 142.6(17) 1_565 . . . ?
La3 O3 C4 C5A 136.3(9) 1_565 . . . ?
La3 O13 C29 O12 -72.6(8) . . . . ?
La3 O13 C29 C30 111.7(6) . . . . ?
La3 O8 C19 O7 59.7(13) . . . . ?
La3 O8 C19 C41 -120.3(8) . . . 1_655 ?
La3 O16 C46B N4B 140.9(14) . . . . ?
La3 O16 C46A N4A -175.2(9) . . . . ?
La3 O2 C4 O3 29.5(6) 1_565 . . . ?
La3 O2 C4 C5B -146.8(15) 1_565 . . . ?
La3 O2 C4 C5A -139.0(10) 1_565 . . . ?
La3 O11 C26B N3B 166.8(13) . . . . ?
La3 O11 C26A N3A -175.3(15) . . . . ?
La3 C4 C5B C8B -63(3) 1_565 . . . ?
La3 C4 C5B C6B 99(3) 1_565 . . . ?
La3 C4 C5A C8A -117.0(14) 1_565 . . . ?
La3 C4 C5A C6A 54(2) 1_565 . . . ?
La1 O12 C29 O13 9.7(9) 1_545 . . . ?
La1 O12 C29 C30 -174.6(4) 1_545 . . . ?
La1 O4 C10 O5 -57.3(12) . . . . ?
La1 O4 C10 C11 123.7(8) . . . . ?
La1 O2 C4 La3 -146.5(8) . . . 1_565 ?
La1 O2 C4 O3 -116.9(8) . . . . ?
La1 O2 C4 C5B 66.8(17) . . . . ?
La1 O2 C4 C5A 74.5(13) . . . . ?
La1 O1 C1 N1 131.9(8) . . . . ?
La1 O15 C35 C36 -127.2(6) 1_545 . . . ?
La1 O15 C35 O14 52.2(12) 1_545 . . . ?
La1 O19A C49A C50 -157.6(11) . . . . ?
La1 O19A C49A O18A 15(3) . . . . ?
La1 O19B C49B C50 -177.8(15) . . . . ?
La1 O19B C49B O18B 9(2) . . . . ?
O12 C29 C30 C33 169.4(5) . . . . ?
O12 C29 C30 C31 -12.7(8) . . . . ?
O3 C4 C5B C8B -151(2) . . . . ?
O3 C4 C5B C6B 11(3) . . . . ?
O3 C4 C5A C8A 173.0(13) . . . . ?
O3 C4 C5A C6A -16(2) . . . . ?
O13 C29 C30 C33 -14.6(8) . . . . ?
O13 C29 C30 C31 163.3(5) . . . . ?
O39 C60 C55 C54 179.5(6) . . . . ?
O39 C60 C55 C56 2.5(9) . . . . ?
O40 C60 C55 C54 0.8(9) . . . . ?
O40 C60 C55 C56 -176.2(6) . . . . ?
O22 C61A C62A C63A 20.3(17) . . . . ?
O22 C61A C62A C66A -163.3(10) . . . 2_766 ?
O22 C61A O21A La1 -67.5(15) . . . . ?
O2 C4 C5B C8B 25(3) . . . . ?
O2 C4 C5B C6B -172.8(18) . . . . ?
O2 C4 C5A C8A -18(2) . . . . ?
O2 C4 C5A C6A 152.9(13) . . . . ?
C15 C11 C10 O4 164.0(6) 2_675 . . . ?
C15 C11 C10 O5 -15.1(9) 2_675 . . . ?
C50 C51 C52 C53 1.4(12) . . . . ?
C12 C11 C10 O4 -15.9(9) . . . . ?
C12 C11 C10 O5 165.0(6) . . . . ?
C12 C13 C14 C15 179.1(6) . . . . ?
C29 C30 C31 C32 -175.3(6) . . . . ?
C36 C37 C38 C39 -1.7(10) . . . . ?
C36 C35 O14 La3 -177.3(6) . . . . ?
C36 C45 C44 C39 2.5(12) . . . . ?
C36 C45 C44 C43 -178.0(9) . . . . ?
C22 C21 C20 O9 3.7(9) . . . . ?
C22 C21 C20 O10 -174.7(7) . . . . ?
O1 C1 N1 C3 0.5(14) . . . . ?
O1 C1 N1 C2 -178.5(10) . . . . ?
C11 C15 C14 C13 0.4(10) 2_675 . . . ?
C11 C12 C13 C13 -1.3(11) . . . 2_675 ?
C11 C12 C13 C14 -179.4(6) . . . . ?
C13 C12 C11 C15 -0.1(9) . . . 2_675 ?
C13 C12 C11 C10 179.8(6) . . . . ?
C13 C13 C14 C15 1.0(11) 2_675 . . . ?
C39 C40 C41 C19 178.7(6) . . . 1_455 ?
C39 C40 C41 C42 0.5(11) . . . . ?
C24 C21 C20 O9 -177.4(7) . . . . ?
C24 C21 C20 O10 4.2(10) . . . . ?
C21 C22 C23 C25 1.6(12) . . . 2_665 ?
C21 C24 C25 C25 -0.4(13) . . . 2_665 ?
C21 C24 C25 C23 179.3(7) . . . 2_665 ?
C34 C34 C33 C30 -0.3(10) 2_756 . . . ?
C34 C33 C30 C29 176.4(5) . . . . ?
C34 C33 C30 C31 -1.5(9) . . . . ?
C34 C32 C31 C30 -1.9(9) 2_756 . . . ?
C60 C55 C56 C57 178.4(6) . . . . ?
C19 C41 C42 C43 -178.9(9) 1_455 . . . ?
C51 C50 C59 C58 0.5(11) . . . . ?
C51 C50 C49A O18A 3(2) . . . . ?
C51 C50 C49A O19A 175.8(13) . . . . ?
C51 C50 C49B O19B 171.6(14) . . . . ?
C51 C50 C49B O18B -15(2) . . . . ?
C51 C52 C53 C58 0.0(11) . . . . ?
C51 C52 C53 C54 -179.7(7) . . . . ?
C54 C55 C56 C57 1.4(9) . . . . ?
C37 C36 C35 O15 7.1(11) . . . . ?
C37 C36 C35 O14 -172.2(7) . . . . ?
C37 C36 C45 C44 -1.9(12) . . . . ?
C55 C54 C53 C58 1.7(10) . . . . ?
C55 C54 C53 C52 -178.5(7) . . . . ?
C55 C56 C57 C58 0.0(10) . . . . ?
C33 C30 C31 C32 2.6(9) . . . . ?
C59 C50 C51 C52 -1.7(12) . . . . ?
C59 C50 C49A O18A 175.2(12) . . . . ?
C59 C50 C49A O19A -12(2) . . . . ?
C59 C50 C49B O19B -3(2) . . . . ?
C59 C50 C49B O18B 170.6(12) . . . . ?
C59 C58 C57 C56 -179.4(6) . . . . ?
C59 C58 C53 C54 178.6(6) . . . . ?
C59 C58 C53 C52 -1.2(9) . . . . ?
O15 C35 O14 La3 3.4(16) . . . . ?
O11 C26A N3A C27A -13(4) . . . . ?
O11 C26A N3A C28A 174.3(19) . . . . ?
C49A C50 C51 C52 171.4(11) . . . . ?
C49A C50 C59 C58 -171.5(11) . . . . ?
C32 C34 C33 C30 -179.3(6) 2_756 . . . ?
C38 C39 C40 C41 -178.6(6) . . . . ?
C38 C39 C44 C43 177.8(8) . . . . ?
C38 C39 C44 C45 -2.7(11) . . . . ?
C4 C5B C8B C9B 172(2) . . . . ?
C4 C5B C6B C7B -168(2) . . . . ?
C5B C8B C9B C7B -169(3) . . . 2_775 ?
C5B C8B C9B C9B -28(4) . . . 2_775 ?
C5B C6B C7B C9B 16(4) . . . 2_775 ?
C40 C39 C38 C37 -178.6(6) . . . . ?
C40 C39 C44 C43 -1.3(12) . . . . ?
C40 C39 C44 C45 178.2(7) . . . . ?
C40 C41 C42 C43 -0.8(14) . . . . ?
C25 C24 C21 C22 1.7(11) . . . . ?
C25 C24 C21 C20 -177.2(6) . . . . ?
C35 C36 C37 C38 176.8(7) . . . . ?
C35 C36 C45 C44 -177.3(7) . . . . ?
C57 C58 C59 C50 179.8(6) . . . . ?
C57 C58 C53 C54 -0.3(9) . . . . ?
C57 C58 C53 C52 179.9(6) . . . . ?
C53 C58 C59 C50 0.9(10) . . . . ?
C53 C58 C57 C56 -0.5(10) . . . . ?
C53 C54 C55 C60 -179.2(6) . . . . ?
C53 C54 C55 C56 -2.2(10) . . . . ?
C45 C36 C37 C38 1.5(11) . . . . ?
C45 C36 C35 O15 -177.4(7) . . . . ?
C45 C36 C35 O14 3.2(11) . . . . ?
C44 C39 C38 C37 2.3(10) . . . . ?
C44 C39 C40 C41 0.5(10) . . . . ?
C44 C43 C42 C41 0.0(17) . . . . ?
C9A C9A C8A C5A -14(6) 2_775 . . . ?
C9A C8A C5A C4 170(2) . . . . ?
C9A C8A C5A C6A -1(3) . . . . ?
C27B N3B C26B O11 14(4) . . . . ?
C8B C5B C6B C7B -5(4) . . . . ?
C48A N4A C46A O16 -179.8(11) . . . . ?
C28B N3B C26B O11 -175(2) . . . . ?
C18 N2 C16 O6 -9.8(16) . . . . ?
C23 C22 C21 C24 -2.3(11) . . . . ?
C23 C22 C21 C20 176.6(7) . . . . ?
C42 C43 C44 C39 1.1(15) . . . . ?
C42 C43 C44 C45 -178.4(10) . . . . ?
C6B C5B C8B C9B 11(4) . . . . ?
C17 N2 C16 O6 178.0(11) . . . . ?
C47B N4B C46B O16 -7(3) . . . . ?
C48B N4B C46B O16 166.1(15) . . . . ?
C47A N4A C46A O16 -6(2) . . . . ?
C62A C61A O21A La1 120.6(10) . . . . ?
C62A C63A C64A C65A 179.4(13) . . . . ?
C62A C63A C64A C64A 0(2) . . . 2_766 ?
C64A C65A C66A C62A -0.5(18) . . . 2_766 ?
C64A C63A C62A C61A 177.2(11) . . . . ?
C64A C63A C62A C66A 1(2) . . . 2_766 ?
C66A C65A C64A C63A -179.7(12) . . . . ?
C66A C65A C64A C64A 0(2) . . . 2_766 ?
C62B C65B C66B C64B 0(2) . . . 2_766 ?
C65B C62B C61B O22 -166.4(12) . . . . ?
C65B C62B C61B O21B 5.3(19) . . . . ?
C65B C62B C63B C64B 0(2) . . . . ?
C61B C62B C65B C66B 179.8(14) . . . . ?
C61B C62B C63B C64B -178.9(14) . . . . ?
C66B C64B C63B C62B -179.0(16) 2_766 . . . ?
C64B C64B C63B C62B -2(3) 2_766 . . . ?
C63B C62B C65B C66B 1(2) . . . . ?
C63B C62B C61B O22 13(2) . . . . ?
C63B C62B C61B O21B -175.7(14) . . . . ?
C68 N5 C67 O23 4(2) . . . . ?
C69 N5 C67 O23 -179.7(14) . . . . ?
O21A C61A C62A C63A -167.2(12) . . . . ?
O21A C61A C62A C66A 9.2(17) . . . 2_766 ?
C7A C9A C8A C5A -172(2) 2_775 . . . ?
C7A C6A C5A C4 -166.1(13) . . . . ?
C7A C6A C5A C8A 4(2) . . . . ?
C5A C6A C7A C9A 4(3) . . . 2_775 ?
C49B C50 C51 C52 -175.8(12) . . . . ?
C49B C50 C59 C58 175.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.737
_oxdiff_exptl_absorpt_empirical_full_min 0.551
