# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_hbf231123dy_auto
_database_code_depnum_ccdc_archive 'CCDC 2537668'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Guilin University of Technology
China
;
_audit_update_record             
;
2026-03-14 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
_audit_creation_date             2026-03-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C200 H252 Dy12 N40 Na4 O126, 20[H2O], 1[CH3CN]'
_chemical_formula_sum            'C202 H295 Dy12 N41 Na4 O146'
_chemical_formula_weight         7675.73
_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'
Dy Dy -0.1892 4.4098 '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'
Na Na 0.0362 0.0249 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.5969(3)
_cell_length_b                   24.0825(2)
_cell_length_c                   35.6956(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29740.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32854
_cell_measurement_temperature    294.1(4)
_cell_measurement_theta_max      28.8510
_cell_measurement_theta_min      3.5700
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    3.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
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    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15192
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            89365
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.050
_diffrn_reflns_theta_min         3.269
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -64.00   1.00  105.80    --  -17.69-178.00 150.00   28
  2  ω    -82.00  40.00   1.00  105.80    --  -17.69   0.00 150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033526000
_diffrn_orient_matrix_UB_12      0.0284639000
_diffrn_orient_matrix_UB_13      -0.0039648000
_diffrn_orient_matrix_UB_21      -0.0083010000
_diffrn_orient_matrix_UB_22      0.0034430000
_diffrn_orient_matrix_UB_23      0.0179916000
_diffrn_orient_matrix_UB_31      0.0184400000
_diffrn_orient_matrix_UB_32      0.0067453000
_diffrn_orient_matrix_UB_33      0.0073728000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25874
_reflns_number_total             34220
_reflns_odcompleteness_completeness 99.69
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1725
_refine_ls_number_reflns         34220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+122.5125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H63a,H63b} of O63, All C(H,H) groups, All C(H,H,H) groups,
   All N(H) groups
 At 1.5 times of:
  {H61a,H61b} of O61, {H62a,H62b} of O62
2.a Rotating group:
 O61(H61a,H61b), O62(H62a,H62b)
2.b Ternary CH refined with riding coordinates:
 C3(H3a), C8(H8a), C13(H13a), C18(H18a), C23(H23), C28(H28), C33(H33),
 C38(H38), C43(H43), C48(H48), C53(H53), C58(H58), C63(H63), C68(H68), C73(H73),
  C78(H78), C83(H83), C88(H88), C93(H93), C98(H98)
2.c Secondary CH2 refined with riding coordinates:
 O63(H63a,H63b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C14(H14a,
 H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C24(H24a,H24b),
 C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b), C34(H34a,H34b), C35(H35a,H35b),
  C36(H36a,H36b), C37(H37a,H37b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,
 H46b), C47(H47a,H47b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b),
 C57(H57a,H57b), C64(H64a,H64b), C65(H65a,H65b), C66(H66a,H66b), C67(H67a,H67b),
  C74(H74a,H74b), C75(H75a,H75b), C76(H76a,H76b), C77(H77a,H77b), C84(H84a,
 H84b), C85(H85a,H85b), C86(H86a,H86b), C87(H87a,H87b), C94(H94a,H94b),
 C95(H95a,H95b), C96(H96a,H96b), C97(H97a,H97b)
2.d Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), N9(H9),
 N10(H10), N11(H11), N12(H12), N13(H13), N14(H14), N15(H15), N16(H16), N17(H17),
  N19(H19), N20(H20)
;
_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
Dy1 Dy 0.51156(2) 0.38097(2) 0.34367(2) 0.02055(5) Uani 1 1 d . . . . .
Dy2 Dy 0.38523(2) 0.28950(2) 0.49848(2) 0.02065(5) Uani 1 1 d . . . . .
Dy3 Dy 0.33327(2) 0.51887(2) 0.61511(2) 0.02378(5) Uani 1 1 d . . . . .
Dy4 Dy 0.43716(2) 0.74197(2) 0.50548(2) 0.02191(5) Uani 1 1 d . . . . .
Dy5 Dy 0.52439(2) 0.64431(2) 0.35830(2) 0.02057(5) Uani 1 1 d . . . . .
Dy6 Dy 0.38004(2) 0.52186(2) 0.42302(2) 0.02018(5) Uani 1 1 d . . . . .
Na1 Na 0.56035(5) 0.48381(9) 0.41562(6) 0.0319(5) Uani 1 1 d . . . . .
Na2 Na 0.52571(7) 0.40183(10) 0.48577(8) 0.0496(6) Uani 1 1 d . . . . .
O1 O 0.43488(12) 0.24848(17) 0.29403(12) 0.0479(11) Uani 1 1 d . . . . .
O2 O 0.45655(10) 0.33181(15) 0.31254(10) 0.0317(8) Uani 1 1 d . . . . .
O3 O 0.50236(10) 0.28337(14) 0.36261(10) 0.0274(8) Uani 1 1 d . . . . .
O4 O 0.52736(9) 0.21513(15) 0.44621(10) 0.0295(8) Uani 1 1 d . . . . .
O5 O 0.50032(9) 0.30169(14) 0.48403(9) 0.0274(8) Uani 1 1 d . . . . .
O6 O 0.44105(9) 0.28829(15) 0.45999(9) 0.0268(8) Uani 1 1 d . . . . .
O7 O 0.26438(10) 0.26664(18) 0.53748(10) 0.0398(10) Uani 1 1 d . . . . .
O8 O 0.31704(9) 0.28743(16) 0.50392(9) 0.0298(8) Uani 1 1 d . . . . .
O9 O 0.36194(9) 0.27317(18) 0.56083(10) 0.0380(9) Uani 1 1 d . . . . .
O10 O 0.41248(9) 0.31898(14) 0.63408(10) 0.0268(8) Uani 1 1 d . . . . .
O11 O 0.43243(9) 0.41924(13) 0.60834(9) 0.0230(7) Uani 1 1 d . . . . .
O12 O 0.37042(9) 0.44067(15) 0.59870(10) 0.0300(8) Uani 1 1 d . . . . .
O13 O 0.25843(14) 0.6635(2) 0.59635(14) 0.0635(14) Uani 1 1 d . . . . .
O14 O 0.28118(12) 0.57799(19) 0.59885(15) 0.0626(15) Uani 1 1 d . . . . .
O15 O 0.33370(11) 0.60580(16) 0.64781(11) 0.0430(10) Uani 1 1 d . . . . .
O16 O 0.42818(9) 0.66633(15) 0.65266(9) 0.0284(8) Uani 1 1 d . . . . .
O17 O 0.46179(9) 0.62470(14) 0.59263(9) 0.0252(7) Uani 1 1 d . . . . .
O18 O 0.42647(9) 0.67945(14) 0.55533(9) 0.0273(8) Uani 1 1 d . . . . .
O19 O 0.41916(14) 0.8662(2) 0.41524(16) 0.0747(17) Uani 1 1 d . . . . .
O20 O 0.41207(10) 0.79566(16) 0.45562(11) 0.0368(9) Uani 1 1 d . . . . .
O21 O 0.48463(10) 0.80435(16) 0.47494(11) 0.0364(9) Uani 1 1 d . . . . .
O22 O 0.57582(10) 0.77809(14) 0.47142(10) 0.0284(8) Uani 1 1 d . . . . .
O23 O 0.56776(9) 0.66917(14) 0.46059(9) 0.0257(7) Uani 1 1 d . . . . .
O24 O 0.52290(9) 0.68547(14) 0.41673(9) 0.0248(7) Uani 1 1 d . . . . .
O25 O 0.51300(12) 0.65017(18) 0.23541(10) 0.0443(10) Uani 1 1 d . . . . .
O26 O 0.49866(10) 0.64592(16) 0.29629(10) 0.0352(9) Uani 1 1 d . . . . .
O27 O 0.56711(10) 0.60516(16) 0.31170(9) 0.0341(9) Uani 1 1 d . . . . .
O28 O 0.65103(10) 0.51196(16) 0.32229(10) 0.0350(9) Uani 1 1 d . . . . .
O29 O 0.60083(9) 0.45974(14) 0.36485(9) 0.0253(7) Uani 1 1 d . . . . .
O30 O 0.56310(9) 0.44170(14) 0.31535(9) 0.0268(8) Uani 1 1 d . . . . .
O31 O 0.45802(9) 0.38810(14) 0.38335(10) 0.0281(8) Uani 1 1 d . . . . .
O32 O 0.43590(9) 0.46574(14) 0.41086(9) 0.0261(7) Uani 1 1 d . . . . .
O33 O 0.36353(9) 0.43019(14) 0.39999(10) 0.0267(7) Uani 1 1 d . . . . .
O34 O 0.36083(9) 0.30929(14) 0.43736(10) 0.0284(8) Uani 1 1 d . . . . .
O35 O 0.37655(10) 0.20736(15) 0.46205(11) 0.0342(8) Uani 1 1 d . . . . .
O36 O 0.35987(12) 0.17249(17) 0.40608(12) 0.0468(10) Uani 1 1 d . . . . .
O37 O 0.37185(9) 0.38195(14) 0.50085(9) 0.0275(7) Uani 1 1 d . . . . .
O38 O 0.39242(9) 0.46145(14) 0.47565(9) 0.0257(7) Uani 1 1 d . . . . .
O39 O 0.32123(9) 0.48666(14) 0.45446(9) 0.0257(7) Uani 1 1 d . . . . .
O40 O 0.29927(10) 0.48231(15) 0.55896(10) 0.0314(8) Uani 1 1 d . . . . .
O41 O 0.28888(10) 0.44576(18) 0.62810(10) 0.0397(10) Uani 1 1 d . . . . .
O42 O 0.23604(13) 0.3993(2) 0.61036(13) 0.0602(13) Uani 1 1 d . . . . .
O43 O 0.36011(11) 0.56613(17) 0.56725(10) 0.0394(10) Uani 1 1 d . . . . .
O44 O 0.41066(10) 0.55812(16) 0.52897(11) 0.0383(9) Uani 1 1 d . . . . .
O45 O 0.36139(9) 0.58390(13) 0.47010(8) 0.0223(7) Uani 1 1 d . . . . .
O46 O 0.37437(9) 0.70738(14) 0.49315(10) 0.0269(8) Uani 1 1 d . . . . .
O47 O 0.38812(9) 0.79048(15) 0.53891(10) 0.0300(8) Uani 1 1 d . . . . .
O48 O 0.32460(10) 0.80843(18) 0.54394(12) 0.0445(10) Uani 1 1 d . . . . .
O49 O 0.44411(9) 0.66892(14) 0.46416(9) 0.0253(7) Uani 1 1 d . . . . .
O50 O 0.43725(9) 0.58134(14) 0.44511(9) 0.0263(7) Uani 1 1 d . . . . .
O51 O 0.38703(10) 0.61000(14) 0.39423(9) 0.0310(8) Uani 1 1 d . . . . .
O52 O 0.45991(9) 0.67763(14) 0.35969(10) 0.0283(8) Uani 1 1 d . . . . .
O53 O 0.52030(9) 0.74110(15) 0.34171(10) 0.0295(8) Uani 1 1 d . . . . .
O54 O 0.47995(12) 0.80934(19) 0.32538(17) 0.0696(16) Uani 1 1 d . . . . .
O55 O 0.49052(9) 0.56348(14) 0.36069(10) 0.0265(7) Uani 1 1 d . . . . .
O56 O 0.51135(9) 0.47601(13) 0.36821(9) 0.0223(7) Uani 1 1 d . . . . .
O57 O 0.47390(10) 0.44454(14) 0.30718(10) 0.0294(8) Uani 1 1 d . . . . .
O58 O 0.38981(10) 0.51185(15) 0.35463(9) 0.0315(8) Uani 1 1 d . . . . .
O59 O 0.32426(10) 0.54598(17) 0.38649(10) 0.0374(9) Uani 1 1 d . . . . .
O60 O 0.30597(15) 0.5835(3) 0.33237(15) 0.086(2) Uani 1 1 d . . . . .
O61 O 0.52871(11) 0.34785(18) 0.28203(11) 0.0448(10) Uani 1 1 d . . . . .
H61A H 0.546875 0.325258 0.276173 0.067 Uiso 1 1 d R U . . .
H61B H 0.518008 0.356022 0.261103 0.067 Uiso 1 1 d R U . . .
O62 O 0.46449(12) 0.42635(19) 0.51392(15) 0.0623(14) Uani 1 1 d . . . . .
H62A H 0.455298 0.398247 0.525471 0.093 Uiso 1 1 d R U . . .
H62B H 0.447975 0.433032 0.496737 0.093 Uiso 1 1 d R U . . .
O63 O 0.50617(11) 0.48233(18) 0.45244(11) 0.0445(10) Uani 1 1 d . . . . .
H63A H 0.482592 0.476807 0.438213 0.053 Uiso 1 1 calc R U . . .
H63B H 0.503872 0.514852 0.468323 0.053 Uiso 1 1 calc R U . . .
N1 N 0.48164(12) 0.19812(16) 0.34366(12) 0.0276(9) Uani 1 1 d . . . . .
H1 H 0.466174 0.181396 0.328549 0.033 Uiso 1 1 calc R U . . .
N2 N 0.46842(11) 0.19585(18) 0.42393(12) 0.0275(9) Uani 1 1 d . . . . .
H2 H 0.444412 0.205045 0.423372 0.033 Uiso 1 1 calc R U . . .
N3 N 0.31270(12) 0.25294(19) 0.59960(11) 0.0300(10) Uani 1 1 d . . . . .
H3 H 0.288087 0.249108 0.601752 0.036 Uiso 1 1 calc R U . . .
N4 N 0.35018(11) 0.34562(18) 0.63648(11) 0.0263(9) Uani 1 1 d . . . . .
H4 H 0.333180 0.369781 0.629903 0.032 Uiso 1 1 calc R U . . .
N5 N 0.31786(12) 0.69712(19) 0.64314(12) 0.0315(10) Uani 1 1 d . . . . .
H5 H 0.303085 0.721268 0.632654 0.038 Uiso 1 1 calc R U . . .
N6 N 0.39420(12) 0.72748(17) 0.61855(12) 0.0287(9) Uani 1 1 d . . . . .
H6 H 0.387919 0.738874 0.596540 0.034 Uiso 1 1 calc R U . . .
N7 N 0.49485(13) 0.87242(19) 0.43098(14) 0.0385(11) Uani 1 1 d . . . . .
H7 H 0.483801 0.890301 0.413091 0.046 Uiso 1 1 calc R U . . .
N8 N 0.55139(12) 0.79259(17) 0.41368(12) 0.0299(10) Uani 1 1 d . . . . .
H8 H 0.539898 0.778154 0.394671 0.036 Uiso 1 1 calc R U . . .
N9 N 0.58626(12) 0.61729(19) 0.25171(12) 0.0340(10) Uani 1 1 d . . . . .
H9 H 0.578365 0.625367 0.229520 0.041 Uiso 1 1 calc R U . . .
N10 N 0.61127(12) 0.50693(18) 0.27279(11) 0.0292(9) Uani 1 1 d . . . . .
H10 H 0.590243 0.492913 0.264091 0.035 Uiso 1 1 calc R U . . .
N11 N 0.38495(11) 0.36801(17) 0.35798(11) 0.0259(9) Uani 1 1 d . . . . .
H11 H 0.404424 0.349337 0.349881 0.031 Uiso 1 1 calc R U . . .
N12 N 0.33791(12) 0.27520(18) 0.38283(12) 0.0303(10) Uani 1 1 d . . . . .
H12 H 0.337253 0.246821 0.368218 0.036 Uiso 1 1 calc R U . . .
N13 N 0.29794(11) 0.40741(17) 0.47997(12) 0.0264(9) Uani 1 1 d . . . . .
H13 H 0.303639 0.376275 0.490393 0.032 Uiso 1 1 calc R U . . .
N14 N 0.24475(12) 0.43785(19) 0.53935(12) 0.0316(10) Uani 1 1 d . . . . .
H14 H 0.228156 0.412948 0.545650 0.038 Uiso 1 1 calc R U . . .
N15 N 0.31594(11) 0.60567(17) 0.51230(11) 0.0246(9) Uani 1 1 d . . . . .
H15 H 0.309541 0.607161 0.535560 0.030 Uiso 1 1 calc R U . . .
N16 N 0.30969(10) 0.72261(17) 0.49353(11) 0.0245(9) Uani 1 1 d . . . . .
H16 H 0.290613 0.741116 0.502623 0.029 Uiso 1 1 calc R U . . .
N17 N 0.39206(11) 0.70030(17) 0.40701(11) 0.0259(9) Uani 1 1 d . . . . .
H17 H 0.401709 0.725856 0.420999 0.031 Uiso 1 1 calc R U . . .
N18 N 0.41882(13) 0.7411(2) 0.33477(13) 0.0337(11) Uani 1 1 d . . . . .
N19 N 0.45132(12) 0.53169(17) 0.29846(11) 0.0282(9) Uani 1 1 d . . . . .
H19 H 0.451875 0.565646 0.305897 0.034 Uiso 1 1 calc R U . . .
N20 N 0.36409(13) 0.5261(2) 0.29729(12) 0.0388(12) Uani 1 1 d . . . . .
H20 H 0.347851 0.546041 0.284959 0.047 Uiso 1 1 calc R U . . .
C1 C 0.45529(14) 0.2793(2) 0.31302(14) 0.0267(11) Uani 1 1 d . . . . .
C2 C 0.48261(13) 0.2529(2) 0.34221(13) 0.0244(10) Uani 1 1 d . . . . .
C3 C 0.50453(14) 0.1638(2) 0.36866(13) 0.0260(10) Uani 1 1 d . . . . .
H3A H 0.527067 0.185147 0.377000 0.031 Uiso 1 1 calc R U . . .
C4 C 0.51850(17) 0.1114(2) 0.34880(16) 0.0388(13) Uani 1 1 d . . . . .
H4A H 0.531431 0.121842 0.325754 0.047 Uiso 1 1 calc R U . . .
H4B H 0.537273 0.092748 0.364607 0.047 Uiso 1 1 calc R U . . .
C5 C 0.4861(2) 0.0710(2) 0.33964(17) 0.0505(17) Uani 1 1 d . . . . .
H5A H 0.470136 0.086720 0.319944 0.061 Uiso 1 1 calc R U . . .
H5B H 0.497158 0.036745 0.330239 0.061 Uiso 1 1 calc R U . . .
C6 C 0.4608(2) 0.0581(2) 0.37323(19) 0.0485(16) Uani 1 1 d . . . . .
H6A H 0.438604 0.036727 0.365080 0.058 Uiso 1 1 calc R U . . .
H6B H 0.475358 0.035479 0.390786 0.058 Uiso 1 1 calc R U . . .
C7 C 0.44707(16) 0.1102(2) 0.39288(17) 0.0383(13) Uani 1 1 d . . . . .
H7A H 0.429477 0.130326 0.376645 0.046 Uiso 1 1 calc R U . . .
H7B H 0.433183 0.100183 0.415493 0.046 Uiso 1 1 calc R U . . .
C8 C 0.48095(14) 0.1470(2) 0.40283(14) 0.0255(10) Uani 1 1 d . . . . .
H8A H 0.498002 0.125416 0.419224 0.031 Uiso 1 1 calc R U . . .
C9 C 0.49225(13) 0.2259(2) 0.44349(12) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.47570(13) 0.2768(2) 0.46446(12) 0.0220(10) Uani 1 1 d . . . . .
C11 C 0.29935(13) 0.2741(2) 0.53350(14) 0.0273(11) Uani 1 1 d . . . . .
C12 C 0.32682(14) 0.2659(2) 0.56697(14) 0.0283(11) Uani 1 1 d . . . . .
C13 C 0.33687(14) 0.2446(2) 0.63285(14) 0.0320(12) Uani 1 1 d . . . . .
H13A H 0.363302 0.237142 0.624359 0.038 Uiso 1 1 calc R U . . .
C14 C 0.32355(19) 0.1946(3) 0.65666(19) 0.0508(17) Uani 1 1 d . . . . .
H14A H 0.319615 0.162792 0.640427 0.061 Uiso 1 1 calc R U . . .
H14B H 0.343691 0.185168 0.674459 0.061 Uiso 1 1 calc R U . . .
C15 C 0.28648(18) 0.2067(3) 0.67769(19) 0.058(2) Uani 1 1 d . . . . .
H15A H 0.265563 0.211038 0.659832 0.070 Uiso 1 1 calc R U . . .
H15B H 0.280325 0.175249 0.693620 0.070 Uiso 1 1 calc R U . . .
C16 C 0.28924(18) 0.2581(3) 0.70134(17) 0.0562(19) Uani 1 1 d . . . . .
H16A H 0.308645 0.252757 0.720627 0.067 Uiso 1 1 calc R U . . .
H16B H 0.264634 0.264778 0.713559 0.067 Uiso 1 1 calc R U . . .
C17 C 0.29990(15) 0.3079(3) 0.67752(16) 0.0416(15) Uani 1 1 d . . . . .
H17A H 0.302655 0.340475 0.693254 0.050 Uiso 1 1 calc R U . . .
H17B H 0.279640 0.315036 0.659373 0.050 Uiso 1 1 calc R U . . .
C18 C 0.33783(13) 0.2961(2) 0.65733(14) 0.0300(12) Uani 1 1 d . . . . .
H18A H 0.357340 0.289549 0.676730 0.036 Uiso 1 1 calc R U . . .
C19 C 0.38652(13) 0.3538(2) 0.62767(13) 0.0243(10) Uani 1 1 d . . . . .
C20 C 0.39691(13) 0.4094(2) 0.60965(13) 0.0228(10) Uani 1 1 d . . . . .
C21 C 0.28103(15) 0.6279(3) 0.60704(15) 0.0364(13) Uani 1 1 d . . . . .
C22 C 0.31344(14) 0.6446(2) 0.63510(14) 0.0317(12) Uani 1 1 d . . . . .
C23 C 0.34750(14) 0.7158(2) 0.66969(13) 0.0295(11) Uani 1 1 d . . . . .
H23 H 0.361105 0.682867 0.679015 0.035 Uiso 1 1 calc R U . . .
C24 C 0.32905(16) 0.7452(3) 0.70334(15) 0.0412(14) Uani 1 1 d . . . . .
H24A H 0.308347 0.722265 0.713120 0.049 Uiso 1 1 calc R U . . .
H24B H 0.348292 0.749307 0.722917 0.049 Uiso 1 1 calc R U . . .
C25 C 0.31318(17) 0.8012(3) 0.69378(18) 0.0473(16) Uani 1 1 d . . . . .
H25A H 0.303454 0.818795 0.716348 0.057 Uiso 1 1 calc R U . . .
H25B H 0.291731 0.796991 0.676512 0.057 Uiso 1 1 calc R U . . .
C26 C 0.34397(18) 0.8385(3) 0.67599(19) 0.0501(16) Uani 1 1 d . . . . .
H26A H 0.332350 0.873568 0.668887 0.060 Uiso 1 1 calc R U . . .
H26B H 0.364059 0.846046 0.694245 0.060 Uiso 1 1 calc R U . . .
C27 C 0.36181(16) 0.8115(2) 0.64174(16) 0.0373(13) Uani 1 1 d . . . . .
H27A H 0.382680 0.834612 0.632403 0.045 Uiso 1 1 calc R U . . .
H27B H 0.342506 0.808289 0.622157 0.045 Uiso 1 1 calc R U . . .
C28 C 0.37738(14) 0.7541(2) 0.65156(14) 0.0308(11) Uani 1 1 d . . . . .
H28 H 0.398284 0.759361 0.669743 0.037 Uiso 1 1 calc R U . . .
C29 C 0.41896(13) 0.68609(19) 0.62223(13) 0.0220(10) Uani 1 1 d . . . . .
C30 C 0.43716(12) 0.66158(19) 0.58636(13) 0.0212(10) Uani 1 1 d . . . . .
C31 C 0.43055(17) 0.8333(2) 0.43876(18) 0.0413(14) Uani 1 1 d . . . . .
C32 C 0.47360(15) 0.8361(2) 0.44993(16) 0.0325(12) Uani 1 1 d . . . . .
C33 C 0.53554(15) 0.8843(2) 0.43821(17) 0.0351(12) Uani 1 1 d . . . . .
H33 H 0.541308 0.873994 0.464171 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5439(2) 0.9461(2) 0.4335(2) 0.0548(18) Uani 1 1 d . . . . .
H34A H 0.524268 0.967256 0.446591 0.066 Uiso 1 1 calc R U . . .
H34B H 0.568659 0.954557 0.444900 0.066 Uiso 1 1 calc R U . . .
C35 C 0.5448(2) 0.9644(3) 0.3927(3) 0.073(2) Uani 1 1 d . . . . .
H35A H 0.519128 0.960509 0.382123 0.088 Uiso 1 1 calc R U . . .
H35B H 0.551911 1.003279 0.391508 0.088 Uiso 1 1 calc R U . . .
C36 C 0.5730(3) 0.9308(3) 0.3698(3) 0.077(2) Uani 1 1 d . . . . .
H36A H 0.572250 0.942873 0.343854 0.092 Uiso 1 1 calc R U . . .
H36B H 0.599037 0.936218 0.379168 0.092 Uiso 1 1 calc R U . . .
H18 H 0.417(2) 0.766(4) 0.325(2) 0.092 Uiso 1 1 d . U . . .
C37 C 0.5621(2) 0.8704(3) 0.37237(18) 0.0522(17) Uani 1 1 d . . . . .
H37A H 0.580361 0.848375 0.358063 0.063 Uiso 1 1 calc R U . . .
H37B H 0.536644 0.864993 0.361521 0.063 Uiso 1 1 calc R U . . .
C38 C 0.56182(16) 0.8506(2) 0.41244(16) 0.0355(13) Uani 1 1 d . . . . .
H38 H 0.588250 0.853947 0.422062 0.043 Uiso 1 1 calc R U . . .
C39 C 0.55885(13) 0.7611(2) 0.44282(14) 0.0249(10) Uani 1 1 d . . . . .
C40 C 0.54849(12) 0.69976(19) 0.43937(12) 0.0196(9) Uani 1 1 d . . . . .
C41 C 0.51994(15) 0.6402(2) 0.26850(14) 0.0310(11) Uani 1 1 d . . . . .
C42 C 0.56056(15) 0.6183(2) 0.27871(13) 0.0283(11) Uani 1 1 d . . . . .
C43 C 0.62727(14) 0.6035(2) 0.25610(14) 0.0322(12) Uani 1 1 d . . . . .
H43 H 0.634856 0.611304 0.282025 0.039 Uiso 1 1 calc R U . . .
C44 C 0.65098(18) 0.6400(3) 0.23036(16) 0.0445(15) Uani 1 1 d . . . . .
H44A H 0.678160 0.635754 0.236389 0.053 Uiso 1 1 calc R U . . .
H44B H 0.644052 0.678573 0.234511 0.053 Uiso 1 1 calc R U . . .
C45 C 0.6447(2) 0.6257(3) 0.18922(17) 0.0535(17) Uani 1 1 d . . . . .
H45A H 0.618265 0.634521 0.182239 0.064 Uiso 1 1 calc R U . . .
H45B H 0.661819 0.647869 0.173818 0.064 Uiso 1 1 calc R U . . .
C46 C 0.6521(2) 0.5654(3) 0.18208(17) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.679278 0.557572 0.186368 0.075 Uiso 1 1 calc R U . . .
H46B H 0.646428 0.557030 0.156083 0.075 Uiso 1 1 calc R U . . .
C47 C 0.6274(2) 0.5276(3) 0.20762(15) 0.0491(16) Uani 1 1 d . . . . .
H47A H 0.600209 0.532776 0.201853 0.059 Uiso 1 1 calc R U . . .
H47B H 0.633883 0.489041 0.203089 0.059 Uiso 1 1 calc R U . . .
C48 C 0.63461(15) 0.5416(2) 0.24805(13) 0.0330(12) Uani 1 1 d . . . . .
H48 H 0.661867 0.533947 0.253422 0.040 Uiso 1 1 calc R U . . .
C49 C 0.62063(13) 0.4961(2) 0.30727(13) 0.0251(10) Uani 1 1 d . . . . .
C50 C 0.59187(13) 0.4620(2) 0.33100(13) 0.0233(10) Uani 1 1 d . . . . .
C51 C 0.43228(13) 0.4207(2) 0.39389(12) 0.0218(10) Uani 1 1 d . . . . .
C52 C 0.39015(12) 0.4052(2) 0.38429(13) 0.0217(10) Uani 1 1 d . . . . .
C53 C 0.34663(14) 0.3577(2) 0.34213(14) 0.0291(11) Uani 1 1 d . . . . .
H53 H 0.334769 0.393983 0.337562 0.035 Uiso 1 1 calc R U . . .
C54 C 0.34987(18) 0.3291(3) 0.30475(16) 0.0492(16) Uani 1 1 d . . . . .
H54A H 0.362333 0.293265 0.307804 0.059 Uiso 1 1 calc R U . . .
H54B H 0.365447 0.351302 0.287853 0.059 Uiso 1 1 calc R U . . .
C55 C 0.3094(2) 0.3212(4) 0.2884(2) 0.074(2) Uani 1 1 d . . . . .
H55A H 0.297738 0.357256 0.284068 0.089 Uiso 1 1 calc R U . . .
H55B H 0.311329 0.302269 0.264495 0.089 Uiso 1 1 calc R U . . .
C56 C 0.2839(2) 0.2878(3) 0.3145(2) 0.068(2) Uani 1 1 d . . . . .
H56A H 0.258272 0.284301 0.303706 0.082 Uiso 1 1 calc R U . . .
H56B H 0.294510 0.250738 0.317420 0.082 Uiso 1 1 calc R U . . .
C57 C 0.28099(16) 0.3150(3) 0.35205(19) 0.0506(17) Uani 1 1 d . . . . .
H57A H 0.266233 0.291246 0.368685 0.061 Uiso 1 1 calc R U . . .
H57B H 0.266998 0.349701 0.349418 0.061 Uiso 1 1 calc R U . . .
C58 C 0.32044(14) 0.3269(2) 0.36988(15) 0.0301(11) Uani 1 1 d . . . . .
H58 H 0.316372 0.350900 0.391677 0.036 Uiso 1 1 calc R U . . .
C59 C 0.35466(13) 0.2698(2) 0.41583(14) 0.0263(11) Uani 1 1 d . . . . .
C60 C 0.36420(13) 0.2102(2) 0.42855(15) 0.0289(11) Uani 1 1 d . . . . .
C61 C 0.36710(14) 0.4269(2) 0.48356(13) 0.0233(10) Uani 1 1 d . . . . .
C62 C 0.32571(13) 0.4424(2) 0.47132(13) 0.0236(10) Uani 1 1 d . . . . .
C63 C 0.25747(13) 0.4207(2) 0.47209(14) 0.0275(11) Uani 1 1 d . . . . .
H63 H 0.256572 0.439766 0.447845 0.033 Uiso 1 1 calc R U . . .
C64 C 0.23287(15) 0.3686(2) 0.46892(17) 0.0389(13) Uani 1 1 d . . . . .
H64A H 0.233502 0.348356 0.492405 0.047 Uiso 1 1 calc R U . . .
H64B H 0.243150 0.344699 0.449452 0.047 Uiso 1 1 calc R U . . .
C65 C 0.19131(16) 0.3845(3) 0.45954(18) 0.0479(16) Uani 1 1 d . . . . .
H65A H 0.175384 0.351403 0.459102 0.057 Uiso 1 1 calc R U . . .
H65B H 0.190484 0.401198 0.434805 0.057 Uiso 1 1 calc R U . . .
C66 C 0.17502(15) 0.4254(3) 0.48817(19) 0.0469(16) Uani 1 1 d . . . . .
H66A H 0.149375 0.436911 0.480370 0.056 Uiso 1 1 calc R U . . .
H66B H 0.172664 0.407039 0.512234 0.056 Uiso 1 1 calc R U . . .
C67 C 0.20046(15) 0.4764(3) 0.49243(18) 0.0436(15) Uani 1 1 d . . . . .
H67A H 0.190174 0.499722 0.512204 0.052 Uiso 1 1 calc R U . . .
H67B H 0.199944 0.497540 0.469322 0.052 Uiso 1 1 calc R U . . .
C68 C 0.24223(14) 0.4611(2) 0.50173(14) 0.0298(11) Uani 1 1 d . . . . .
H68 H 0.257907 0.494940 0.500854 0.036 Uiso 1 1 calc R U . . .
C69 C 0.27096(14) 0.4527(2) 0.56441(14) 0.0274(11) Uani 1 1 d . . . . .
C70 C 0.26399(15) 0.4298(2) 0.60470(16) 0.0361(13) Uani 1 1 d . . . . .
C71 C 0.37664(15) 0.5683(2) 0.53558(13) 0.0273(11) Uani 1 1 d . . . . .
C72 C 0.35027(13) 0.58637(19) 0.50317(13) 0.0212(10) Uani 1 1 d . . . . .
C73 C 0.28849(12) 0.6246(2) 0.48414(13) 0.0230(10) Uani 1 1 d . . . . .
H73 H 0.287148 0.596066 0.464579 0.028 Uiso 1 1 calc R U . . .
C74 C 0.24846(14) 0.6307(2) 0.50078(15) 0.0316(12) Uani 1 1 d . . . . .
H74A H 0.248869 0.658458 0.520441 0.038 Uiso 1 1 calc R U . . .
H74B H 0.240379 0.595668 0.511729 0.038 Uiso 1 1 calc R U . . .
C75 C 0.22006(14) 0.6478(3) 0.47042(18) 0.0442(15) Uani 1 1 d . . . . .
H75A H 0.194799 0.653553 0.481548 0.053 Uiso 1 1 calc R U . . .
H75B H 0.217823 0.618122 0.452200 0.053 Uiso 1 1 calc R U . . .
C76 C 0.23262(14) 0.7009(3) 0.45054(16) 0.0392(14) Uani 1 1 d . . . . .
H76A H 0.215298 0.707962 0.429717 0.047 Uiso 1 1 calc R U . . .
H76B H 0.230629 0.731834 0.467798 0.047 Uiso 1 1 calc R U . . .
C77 C 0.27360(13) 0.6972(2) 0.43609(15) 0.0331(12) Uani 1 1 d . . . . .
H77A H 0.281373 0.733342 0.426758 0.040 Uiso 1 1 calc R U . . .
H77B H 0.274374 0.671347 0.415260 0.040 Uiso 1 1 calc R U . . .
C78 C 0.30232(13) 0.6784(2) 0.46582(13) 0.0229(10) Uani 1 1 d . . . . .
H78 H 0.326830 0.670394 0.453159 0.028 Uiso 1 1 calc R U . . .
C79 C 0.34528(14) 0.7341(2) 0.50453(13) 0.0247(10) Uani 1 1 d . . . . .
C80 C 0.35232(14) 0.7826(2) 0.53157(14) 0.0288(11) Uani 1 1 d . . . . .
C81 C 0.43028(13) 0.6314(2) 0.44355(13) 0.0226(10) Uani 1 1 d . . . . .
C82 C 0.40153(13) 0.6484(2) 0.41277(12) 0.0233(10) Uani 1 1 d . . . . .
C83 C 0.36522(14) 0.7153(2) 0.37699(14) 0.0284(11) Uani 1 1 d . . . . .
H83 H 0.343093 0.689993 0.378557 0.034 Uiso 1 1 calc R U . . .
C84 C 0.35010(16) 0.7736(2) 0.38217(17) 0.0406(14) Uani 1 1 d . . . . .
H84A H 0.371270 0.799948 0.380626 0.049 Uiso 1 1 calc R U . . .
H84B H 0.338227 0.777193 0.406669 0.049 Uiso 1 1 calc R U . . .
C85 C 0.32025(17) 0.7862(3) 0.35161(19) 0.0512(17) Uani 1 1 d . . . . .
H85A H 0.298357 0.761403 0.354268 0.061 Uiso 1 1 calc R U . . .
H85B H 0.310994 0.824034 0.354435 0.061 Uiso 1 1 calc R U . . .
C86 C 0.33810(18) 0.7790(3) 0.31277(19) 0.059(2) Uani 1 1 d . . . . .
H86A H 0.318418 0.785073 0.293847 0.070 Uiso 1 1 calc R U . . .
H86B H 0.358183 0.806647 0.309189 0.070 Uiso 1 1 calc R U . . .
C87 C 0.35501(17) 0.7222(3) 0.30795(16) 0.0508(18) Uani 1 1 d . . . . .
H87A H 0.367764 0.720258 0.283784 0.061 Uiso 1 1 calc R U . . .
H87B H 0.334253 0.695162 0.307980 0.061 Uiso 1 1 calc R U . . .
C88 C 0.38395(14) 0.7070(2) 0.33842(14) 0.0313(12) Uani 1 1 d . . . . .
H88 H 0.391054 0.667861 0.335595 0.038 Uiso 1 1 calc R U . . .
C89 C 0.45361(14) 0.7231(2) 0.34476(14) 0.0271(11) Uani 1 1 d . . . . .
C90 C 0.48739(14) 0.7622(2) 0.33583(16) 0.0326(12) Uani 1 1 d . . . . .
C91 C 0.49313(12) 0.5134(2) 0.35199(13) 0.0221(10) Uani 1 1 d . . . . .
C92 C 0.47121(13) 0.4940(2) 0.31675(13) 0.0218(10) Uani 1 1 d . . . . .
C93 C 0.42829(15) 0.5169(2) 0.26570(14) 0.0304(11) Uani 1 1 d . . . . .
H93 H 0.443063 0.488695 0.252007 0.036 Uiso 1 1 calc R U . . .
C94 C 0.42344(15) 0.5657(2) 0.23925(15) 0.0334(12) Uani 1 1 d . . . . .
H94A H 0.448498 0.581402 0.233205 0.040 Uiso 1 1 calc R U . . .
H94B H 0.407915 0.594328 0.251058 0.040 Uiso 1 1 calc R U . . .
C95 C 0.40358(17) 0.5453(3) 0.20357(15) 0.0428(14) Uani 1 1 d . . . . .
H95A H 0.399253 0.576492 0.186913 0.051 Uiso 1 1 calc R U . . .
H95B H 0.420350 0.519105 0.190837 0.051 Uiso 1 1 calc R U . . .
C96 C 0.36565(18) 0.5178(3) 0.21207(15) 0.0510(17) Uani 1 1 d . . . . .
H96A H 0.354724 0.503357 0.189014 0.061 Uiso 1 1 calc R U . . .
H96B H 0.347870 0.545239 0.221986 0.061 Uiso 1 1 calc R U . . .
C97 C 0.3697(2) 0.4711(3) 0.23983(17) 0.0556(18) Uani 1 1 d . . . . .
H97A H 0.384484 0.441266 0.228560 0.067 Uiso 1 1 calc R U . . .
H97B H 0.344266 0.456794 0.245941 0.067 Uiso 1 1 calc R U . . .
C98 C 0.38992(16) 0.4902(2) 0.27605(14) 0.0352(13) Uani 1 1 d . . . . .
H98 H 0.395336 0.457197 0.291258 0.042 Uiso 1 1 calc R U . . .
C99 C 0.36392(15) 0.5302(2) 0.33401(16) 0.0343(12) Uani 1 1 d . . . . .
C100 C 0.32771(16) 0.5563(3) 0.35239(16) 0.0425(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 Na1 3.947(2) . ?
Dy1 O2 2.502(3) . ?
Dy1 O3 2.466(3) . ?
Dy1 O16 2.379(3) 5_666 ?
Dy1 O17 2.457(3) 5_666 ?
Dy1 O30 2.518(3) . ?
Dy1 O31 2.338(3) . ?
Dy1 O56 2.451(3) . ?
Dy1 O57 2.395(3) . ?
Dy1 O61 2.414(4) . ?
Dy2 O6 2.370(3) . ?
Dy2 O8 2.368(3) . ?
Dy2 O9 2.399(3) . ?
Dy2 O22 2.371(3) 5_666 ?
Dy2 O23 2.402(3) 5_666 ?
Dy2 O34 2.387(3) . ?
Dy2 O35 2.386(4) . ?
Dy2 O37 2.275(3) . ?
Dy3 Na1 3.8410(19) 5_666 ?
Dy3 O12 2.354(3) . ?
Dy3 O14 2.369(4) . ?
Dy3 O15 2.397(4) . ?
Dy3 O28 2.416(4) 5_666 ?
Dy3 O29 2.445(3) 5_666 ?
Dy3 O40 2.485(3) . ?
Dy3 O41 2.382(4) . ?
Dy3 O43 2.253(3) . ?
Dy4 Na2 3.707(2) 5_666 ?
Dy4 O4 2.355(3) 5_666 ?
Dy4 O5 2.434(3) 5_666 ?
Dy4 O18 2.360(3) . ?
Dy4 O20 2.365(4) . ?
Dy4 O21 2.478(4) . ?
Dy4 O46 2.368(3) . ?
Dy4 O47 2.381(3) . ?
Dy4 O49 2.308(3) . ?
Dy5 O10 2.372(3) 5_666 ?
Dy5 O11 2.448(3) 5_666 ?
Dy5 O24 2.310(3) . ?
Dy5 O26 2.386(3) . ?
Dy5 O27 2.417(3) . ?
Dy5 O52 2.371(3) . ?
Dy5 O53 2.409(3) . ?
Dy5 O55 2.274(3) . ?
Dy6 O32 2.398(3) . ?
Dy6 O33 2.424(3) . ?
Dy6 O38 2.414(3) . ?
Dy6 O39 2.474(3) . ?
Dy6 O45 2.339(3) . ?
Dy6 O50 2.567(3) . ?
Dy6 O51 2.371(3) . ?
Dy6 O58 2.476(3) . ?
Dy6 O59 2.400(3) . ?
Na1 Na2 3.406(3) . ?
Na1 O11 2.499(4) 5_666 ?
Na1 O17 2.739(4) 5_666 ?
Na1 O29 2.362(4) . ?
Na1 O44 2.436(4) 5_666 ?
Na1 O56 2.403(4) . ?
Na1 O63 2.290(4) . ?
Na1 C20 3.101(5) 5_666 ?
Na1 C71 3.060(5) 5_666 ?
Na2 O5 2.567(4) . ?
Na2 O17 2.903(4) 5_666 ?
Na2 O18 2.953(4) 5_666 ?
Na2 O44 2.460(4) 5_666 ?
Na2 O49 2.681(4) 5_666 ?
Na2 O50 2.810(4) 5_666 ?
Na2 O62 2.418(5) . ?
Na2 O63 2.373(5) . ?
Na2 C81 3.054(5) 5_666 ?
O1 C1 1.229(6) . ?
O2 C1 1.265(6) . ?
O3 C2 1.239(6) . ?
O4 C9 1.246(5) . ?
O5 C10 1.255(6) . ?
O6 C10 1.241(5) . ?
O7 C11 1.231(6) . ?
O8 C11 1.262(6) . ?
O9 C12 1.247(6) . ?
O10 C19 1.250(6) . ?
O11 C20 1.253(5) . ?
O12 C20 1.249(5) . ?
O13 C21 1.221(7) . ?
O14 C21 1.238(7) . ?
O15 C22 1.253(6) . ?
O16 C29 1.228(6) . ?
O17 C30 1.251(5) . ?
O18 C30 1.245(5) . ?
O19 C31 1.220(7) . ?
O20 C31 1.262(7) . ?
O21 C32 1.236(6) . ?
O22 C39 1.247(6) . ?
O23 C40 1.249(5) . ?
O24 C40 1.247(5) . ?
O25 C41 1.229(6) . ?
O26 C41 1.243(6) . ?
O27 C42 1.240(6) . ?
O28 C49 1.241(6) . ?
O29 C50 1.249(6) . ?
O30 C50 1.242(5) . ?
O31 C51 1.245(6) . ?
O32 C51 1.249(6) . ?
O33 C52 1.235(5) . ?
O34 C59 1.241(6) . ?
O35 C60 1.272(6) . ?
O36 C60 1.221(6) . ?
O37 C61 1.257(6) . ?
O38 C61 1.241(6) . ?
O39 C62 1.233(6) . ?
O40 C69 1.228(6) . ?
O41 C70 1.260(6) . ?
O42 C70 1.230(6) . ?
O43 C71 1.268(6) . ?
O44 C71 1.225(6) . ?
O45 C72 1.243(5) . ?
O46 C79 1.262(6) . ?
O47 C80 1.280(6) . ?
O48 C80 1.225(6) . ?
O49 C81 1.259(6) . ?
O50 C81 1.231(6) . ?
O51 C82 1.243(6) . ?
O52 C89 1.236(6) . ?
O53 C90 1.264(6) . ?
O54 C90 1.222(6) . ?
O55 C91 1.249(6) . ?
O56 C91 1.242(5) . ?
O57 C92 1.243(6) . ?
O58 C99 1.241(6) . ?
O59 C100 1.249(7) . ?
O60 C100 1.226(7) . ?
O61 H61A 0.8570 . ?
O61 H61B 0.8566 . ?
O62 H62A 0.8538 . ?
O62 H62B 0.8534 . ?
O63 H63A 0.9700 . ?
O63 H63B 0.9700 . ?
N1 H1 0.8600 . ?
N1 C2 1.321(6) . ?
N1 C3 1.451(6) . ?
N2 H2 0.8600 . ?
N2 C8 1.463(6) . ?
N2 C9 1.300(6) . ?
N3 H3 0.8600 . ?
N3 C12 1.301(6) . ?
N3 C13 1.466(6) . ?
N4 H4 0.8600 . ?
N4 C18 1.468(6) . ?
N4 C19 1.311(6) . ?
N5 H5 0.8600 . ?
N5 C22 1.307(7) . ?
N5 C23 1.467(6) . ?
N6 H6 0.8600 . ?
N6 C28 1.463(6) . ?
N6 C29 1.321(6) . ?
N7 H7 0.8600 . ?
N7 C32 1.328(7) . ?
N7 C33 1.459(7) . ?
N8 H8 0.8600 . ?
N8 C38 1.444(6) . ?
N8 C39 1.313(6) . ?
N9 H9 0.8600 . ?
N9 C42 1.311(6) . ?
N9 C43 1.465(6) . ?
N10 H10 0.8600 . ?
N10 C48 1.460(6) . ?
N10 C49 1.299(6) . ?
N11 H11 0.8600 . ?
N11 C52 1.310(6) . ?
N11 C53 1.463(6) . ?
N12 H12 0.8600 . ?
N12 C58 1.458(7) . ?
N12 C59 1.319(6) . ?
N13 H13 0.8600 . ?
N13 C62 1.315(6) . ?
N13 C63 1.464(6) . ?
N14 H14 0.8600 . ?
N14 C68 1.457(6) . ?
N14 C69 1.323(6) . ?
N15 H15 0.8600 . ?
N15 C72 1.317(6) . ?
N15 C73 1.456(6) . ?
N16 H16 0.8600 . ?
N16 C78 1.476(6) . ?
N16 C79 1.322(6) . ?
N17 H17 0.8600 . ?
N17 C82 1.308(6) . ?
N17 C83 1.463(6) . ?
N18 H18 0.69(8) . ?
N18 C88 1.464(7) . ?
N18 C89 1.328(6) . ?
N19 H19 0.8600 . ?
N19 C92 1.313(6) . ?
N19 C93 1.460(6) . ?
N20 H20 0.8600 . ?
N20 C98 1.457(7) . ?
N20 C99 1.314(7) . ?
C1 C2 1.544(7) . ?
C3 H3A 0.9800 . ?
C3 C4 1.527(7) . ?
C3 C8 1.522(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.520(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.515(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.515(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.511(7) . ?
C8 H8A 0.9800 . ?
C9 C10 1.545(7) . ?
C11 C12 1.539(7) . ?
C13 H13A 0.9800 . ?
C13 C14 1.543(7) . ?
C13 C18 1.519(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.514(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.502(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.516(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.523(7) . ?
C18 H18A 0.9800 . ?
C19 C20 1.528(7) . ?
C21 C22 1.556(7) . ?
C23 H23 0.9800 . ?
C23 C24 1.534(7) . ?
C23 C28 1.530(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.496(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.530(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.515(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.525(7) . ?
C28 H28 0.9800 . ?
C29 C30 1.544(6) . ?
C31 C32 1.543(7) . ?
C33 H33 0.9800 . ?
C33 C34 1.526(8) . ?
C33 C38 1.527(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.518(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.509(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.507(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.507(8) . ?
C38 H38 0.9800 . ?
C39 C40 1.525(7) . ?
C41 C42 1.544(7) . ?
C43 H43 0.9800 . ?
C43 C44 1.513(7) . ?
C43 C48 1.539(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.525(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.496(10) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.546(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.503(7) . ?
C48 H48 0.9800 . ?
C49 C50 1.543(7) . ?
C51 C52 1.543(6) . ?
C53 H53 0.9800 . ?
C53 C54 1.506(7) . ?
C53 C58 1.534(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.528(9) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.516(11) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.495(10) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.532(7) . ?
C58 H58 0.9800 . ?
C59 C60 1.542(7) . ?
C61 C62 1.543(6) . ?
C63 H63 0.9800 . ?
C63 C64 1.521(7) . ?
C63 C68 1.530(7) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C65 1.525(8) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.527(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.517(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.528(7) . ?
C68 H68 0.9800 . ?
C69 C70 1.559(7) . ?
C71 C72 1.536(6) . ?
C73 H73 0.9800 . ?
C73 C74 1.514(6) . ?
C73 C78 1.529(7) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.520(7) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.524(8) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.511(7) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.523(6) . ?
C78 H78 0.9800 . ?
C79 C80 1.535(7) . ?
C81 C82 1.538(6) . ?
C83 H83 0.9800 . ?
C83 C84 1.511(7) . ?
C83 C88 1.535(7) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.532(8) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.528(9) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.498(10) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.523(7) . ?
C88 H88 0.9800 . ?
C89 C90 1.535(7) . ?
C91 C92 1.541(6) . ?
C93 H93 0.9800 . ?
C93 C94 1.518(7) . ?
C93 C98 1.520(8) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.528(7) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.501(8) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.505(9) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.540(7) . ?
C98 H98 0.9800 . ?
C99 C100 1.548(8) . ?

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
O2 Dy1 Na1 155.68(9) . . ?
O2 Dy1 O30 129.45(11) . . ?
O3 Dy1 Na1 118.34(8) . . ?
O3 Dy1 O2 64.69(11) . . ?
O3 Dy1 O30 139.03(11) . . ?
O16 Dy1 Na1 83.68(9) 5_666 . ?
O16 Dy1 O2 117.67(12) 5_666 . ?
O16 Dy1 O3 69.00(12) 5_666 . ?
O16 Dy1 O17 66.03(11) 5_666 5_666 ?
O16 Dy1 O30 71.32(11) 5_666 . ?
O16 Dy1 O56 115.48(11) 5_666 . ?
O16 Dy1 O57 144.35(12) 5_666 . ?
O16 Dy1 O61 71.14(13) 5_666 . ?
O17 Dy1 Na1 43.31(8) 5_666 . ?
O17 Dy1 O2 132.07(11) 5_666 . ?
O17 Dy1 O3 75.03(11) 5_666 . ?
O17 Dy1 O30 97.93(11) 5_666 . ?
O30 Dy1 Na1 66.04(8) . . ?
O31 Dy1 Na1 84.18(9) . . ?
O31 Dy1 O2 72.60(12) . . ?
O31 Dy1 O3 78.56(12) . . ?
O31 Dy1 O16 134.10(12) . 5_666 ?
O31 Dy1 O17 74.98(11) . 5_666 ?
O31 Dy1 O30 139.60(12) . . ?
O31 Dy1 O56 73.29(11) . . ?
O31 Dy1 O57 81.46(12) . . ?
O31 Dy1 O61 140.44(13) . . ?
O56 Dy1 Na1 35.18(8) . . ?
O56 Dy1 O2 126.76(11) . . ?
O56 Dy1 O3 142.34(11) . . ?
O56 Dy1 O17 73.88(11) . 5_666 ?
O56 Dy1 O30 66.62(11) . . ?
O57 Dy1 Na1 100.68(8) . . ?
O57 Dy1 O2 69.34(11) . . ?
O57 Dy1 O3 133.47(11) . . ?
O57 Dy1 O17 137.96(11) . 5_666 ?
O57 Dy1 O30 78.21(11) . . ?
O57 Dy1 O56 66.16(11) . . ?
O57 Dy1 O61 81.34(13) . . ?
O61 Dy1 Na1 134.04(10) . . ?
O61 Dy1 O2 68.03(12) . . ?
O61 Dy1 O3 88.09(13) . . ?
O61 Dy1 O17 137.11(12) . 5_666 ?
O61 Dy1 O30 69.64(12) . . ?
O61 Dy1 O56 129.42(13) . . ?
O6 Dy2 O9 144.02(11) . . ?
O6 Dy2 O22 77.94(12) . 5_666 ?
O6 Dy2 O23 78.81(11) . 5_666 ?
O6 Dy2 O34 76.16(11) . . ?
O6 Dy2 O35 77.08(12) . . ?
O8 Dy2 O6 149.22(11) . . ?
O8 Dy2 O9 65.54(11) . . ?
O8 Dy2 O22 120.98(12) . 5_666 ?
O8 Dy2 O23 129.31(12) . 5_666 ?
O8 Dy2 O34 74.15(11) . . ?
O8 Dy2 O35 84.36(12) . . ?
O9 Dy2 O23 74.40(12) . 5_666 ?
O22 Dy2 O9 70.00(12) 5_666 . ?
O22 Dy2 O23 67.91(11) 5_666 5_666 ?
O22 Dy2 O34 138.78(12) 5_666 . ?
O22 Dy2 O35 75.48(11) 5_666 . ?
O34 Dy2 O9 139.61(11) . . ?
O34 Dy2 O23 135.44(11) . 5_666 ?
O35 Dy2 O9 109.10(14) . . ?
O35 Dy2 O23 139.47(11) . 5_666 ?
O35 Dy2 O34 67.85(12) . . ?
O37 Dy2 O6 101.50(12) . . ?
O37 Dy2 O8 79.34(12) . . ?
O37 Dy2 O9 93.31(13) . . ?
O37 Dy2 O22 140.41(11) . 5_666 ?
O37 Dy2 O23 73.13(11) . 5_666 ?
O37 Dy2 O34 76.51(12) . . ?
O37 Dy2 O35 143.68(12) . . ?
O12 Dy3 Na1 52.58(9) . 5_666 ?
O12 Dy3 O14 146.65(13) . . ?
O12 Dy3 O15 144.73(12) . . ?
O12 Dy3 O28 82.04(13) . 5_666 ?
O12 Dy3 O29 74.46(12) . 5_666 ?
O12 Dy3 O40 76.96(12) . . ?
O12 Dy3 O41 79.00(13) . . ?
O14 Dy3 Na1 132.00(14) . 5_666 ?
O14 Dy3 O15 66.37(13) . . ?
O14 Dy3 O28 125.60(16) . 5_666 ?
O14 Dy3 O29 130.89(14) . 5_666 ?
O14 Dy3 O40 69.84(13) . . ?
O14 Dy3 O41 90.08(16) . . ?
O15 Dy3 Na1 98.50(10) . 5_666 ?
O15 Dy3 O28 79.43(14) . 5_666 ?
O15 Dy3 O29 70.58(12) . 5_666 ?
O15 Dy3 O40 134.84(12) . . ?
O28 Dy3 Na1 92.49(9) 5_666 5_666 ?
O28 Dy3 O29 65.45(11) 5_666 5_666 ?
O28 Dy3 O40 138.01(12) 5_666 . ?
O29 Dy3 Na1 36.23(8) 5_666 5_666 ?
O29 Dy3 O40 138.78(11) 5_666 . ?
O40 Dy3 Na1 102.55(9) . 5_666 ?
O41 Dy3 Na1 131.38(11) . 5_666 ?
O41 Dy3 O15 123.69(14) . . ?
O41 Dy3 O28 74.80(12) . 5_666 ?
O41 Dy3 O29 134.44(12) . 5_666 ?
O41 Dy3 O40 65.79(12) . . ?
O43 Dy3 Na1 52.91(10) . 5_666 ?
O43 Dy3 O12 89.45(14) . . ?
O43 Dy3 O14 79.88(17) . . ?
O43 Dy3 O15 85.73(15) . . ?
O43 Dy3 O28 139.79(12) . 5_666 ?
O43 Dy3 O29 74.39(12) . 5_666 ?
O43 Dy3 O40 76.26(12) . . ?
O43 Dy3 O41 141.89(13) . . ?
O4 Dy4 Na2 99.65(9) 5_666 5_666 ?
O4 Dy4 O5 67.28(11) 5_666 5_666 ?
O4 Dy4 O18 79.03(12) 5_666 . ?
O4 Dy4 O20 120.16(13) 5_666 . ?
O4 Dy4 O21 73.19(13) 5_666 . ?
O4 Dy4 O46 140.22(11) 5_666 . ?
O4 Dy4 O47 77.83(11) 5_666 . ?
O5 Dy4 Na2 43.57(9) 5_666 5_666 ?
O5 Dy4 O21 74.97(12) 5_666 . ?
O18 Dy4 Na2 52.75(9) . 5_666 ?
O18 Dy4 O5 75.38(12) . 5_666 ?
O18 Dy4 O20 149.17(12) . . ?
O18 Dy4 O21 145.30(11) . . ?
O18 Dy4 O46 76.82(12) . . ?
O18 Dy4 O47 79.84(12) . . ?
O20 Dy4 Na2 134.54(11) . 5_666 ?
O20 Dy4 O5 132.70(12) . 5_666 ?
O20 Dy4 O21 65.22(12) . . ?
O20 Dy4 O46 73.48(12) . . ?
O20 Dy4 O47 81.22(13) . . ?
O21 Dy4 Na2 111.95(10) . 5_666 ?
O46 Dy4 Na2 90.28(9) . 5_666 ?
O46 Dy4 O5 133.78(12) . 5_666 ?
O46 Dy4 O21 137.68(12) . . ?
O46 Dy4 O47 67.17(11) . . ?
O47 Dy4 Na2 131.54(10) . 5_666 ?
O47 Dy4 O5 140.19(11) . 5_666 ?
O47 Dy4 O21 113.28(13) . . ?
O49 Dy4 Na2 46.04(9) . 5_666 ?
O49 Dy4 O4 138.41(11) . 5_666 ?
O49 Dy4 O5 71.12(11) . 5_666 ?
O49 Dy4 O18 90.68(12) . . ?
O49 Dy4 O20 88.51(13) . . ?
O49 Dy4 O21 96.42(12) . . ?
O49 Dy4 O46 73.06(11) . . ?
O49 Dy4 O47 140.23(11) . . ?
O10 Dy5 O11 67.38(11) 5_666 5_666 ?
O10 Dy5 O26 116.35(12) 5_666 . ?
O10 Dy5 O27 70.20(12) 5_666 . ?
O10 Dy5 O53 73.84(11) 5_666 . ?
O24 Dy5 O10 75.94(11) . 5_666 ?
O24 Dy5 O11 80.95(11) . 5_666 ?
O24 Dy5 O26 145.32(12) . . ?
O24 Dy5 O27 143.38(11) . . ?
O24 Dy5 O52 79.34(11) . . ?
O24 Dy5 O53 78.78(12) . . ?
O26 Dy5 O11 133.56(12) . 5_666 ?
O26 Dy5 O27 66.16(12) . . ?
O26 Dy5 O53 74.59(13) . . ?
O27 Dy5 O11 73.61(11) . 5_666 ?
O52 Dy5 O10 137.54(12) . 5_666 ?
O52 Dy5 O11 140.85(11) . 5_666 ?
O52 Dy5 O26 70.30(12) . . ?
O52 Dy5 O27 136.19(12) . . ?
O52 Dy5 O53 67.82(11) . . ?
O53 Dy5 O11 139.50(10) . 5_666 ?
O53 Dy5 O27 104.13(12) . . ?
O55 Dy5 O10 142.13(11) . 5_666 ?
O55 Dy5 O11 76.17(11) . 5_666 ?
O55 Dy5 O24 108.79(12) . . ?
O55 Dy5 O26 81.75(13) . . ?
O55 Dy5 O27 90.40(13) . . ?
O55 Dy5 O52 78.70(12) . . ?
O55 Dy5 O53 143.83(11) . . ?
O32 Dy6 O33 67.37(11) . . ?
O32 Dy6 O38 70.02(11) . . ?
O32 Dy6 O39 123.50(11) . . ?
O32 Dy6 O50 75.44(11) . . ?
O32 Dy6 O58 69.91(11) . . ?
O32 Dy6 O59 133.31(12) . . ?
O33 Dy6 O39 69.38(11) . . ?
O33 Dy6 O50 142.56(10) . . ?
O33 Dy6 O58 66.99(12) . . ?
O38 Dy6 O33 75.93(11) . . ?
O38 Dy6 O39 65.57(11) . . ?
O38 Dy6 O50 87.73(11) . . ?
O38 Dy6 O58 133.17(12) . . ?
O39 Dy6 O50 133.33(11) . . ?
O39 Dy6 O58 121.75(11) . . ?
O45 Dy6 O32 135.42(11) . . ?
O45 Dy6 O33 139.49(11) . . ?
O45 Dy6 O38 82.81(11) . . ?
O45 Dy6 O39 70.50(11) . . ?
O45 Dy6 O50 68.64(11) . . ?
O45 Dy6 O51 76.57(12) . . ?
O45 Dy6 O58 143.90(11) . . ?
O45 Dy6 O59 90.80(12) . . ?
O51 Dy6 O32 110.11(12) . . ?
O51 Dy6 O33 133.82(12) . . ?
O51 Dy6 O38 149.18(11) . . ?
O51 Dy6 O39 125.98(12) . . ?
O51 Dy6 O50 63.57(11) . . ?
O51 Dy6 O58 69.26(12) . . ?
O51 Dy6 O59 68.28(12) . . ?
O58 Dy6 O50 104.58(11) . . ?
O59 Dy6 O33 81.18(13) . . ?
O59 Dy6 O38 135.33(12) . . ?
O59 Dy6 O39 70.61(12) . . ?
O59 Dy6 O50 130.67(12) . . ?
O59 Dy6 O58 66.28(12) . . ?
Dy3 Na1 Dy1 102.32(5) 5_666 . ?
Na2 Na1 Dy1 87.95(6) . . ?
Na2 Na1 Dy3 122.50(7) . 5_666 ?
O11 Na1 Dy1 113.97(9) 5_666 . ?
O11 Na1 Dy3 79.76(8) 5_666 5_666 ?
O11 Na1 Na2 145.92(12) 5_666 . ?
O11 Na1 O17 151.94(13) 5_666 5_666 ?
O11 Na1 C20 22.76(11) 5_666 5_666 ?
O11 Na1 C71 120.46(14) 5_666 5_666 ?
O17 Na1 Dy1 37.98(7) 5_666 . ?
O17 Na1 Dy3 102.78(9) 5_666 5_666 ?
O17 Na1 Na2 55.09(9) 5_666 . ?
O17 Na1 C20 153.30(13) 5_666 5_666 ?
O17 Na1 C71 82.48(12) 5_666 5_666 ?
O29 Na1 Dy1 66.44(9) . . ?
O29 Na1 Dy3 37.71(8) . 5_666 ?
O29 Na1 Na2 129.06(12) . . ?
O29 Na1 O11 84.69(13) . 5_666 ?
O29 Na1 O17 81.32(12) . 5_666 ?
O29 Na1 O44 106.08(14) . 5_666 ?
O29 Na1 O56 81.88(12) . . ?
O29 Na1 C20 72.40(13) . 5_666 ?
O29 Na1 C71 85.05(14) . 5_666 ?
O44 Na1 Dy1 116.37(12) 5_666 . ?
O44 Na1 Dy3 80.23(10) 5_666 5_666 ?
O44 Na1 Na2 46.21(10) 5_666 . ?
O44 Na1 O11 128.60(14) 5_666 5_666 ?
O44 Na1 O17 78.88(13) 5_666 5_666 ?
O44 Na1 C20 112.55(14) 5_666 5_666 ?
O44 Na1 C71 22.28(13) 5_666 5_666 ?
O56 Na1 Dy1 36.00(8) . . ?
O56 Na1 Dy3 118.27(10) . 5_666 ?
O56 Na1 Na2 102.96(11) . . ?
O56 Na1 O11 84.40(12) . 5_666 ?
O56 Na1 O17 69.66(11) . 5_666 ?
O56 Na1 O44 146.08(15) . 5_666 ?
O56 Na1 C20 101.32(13) . 5_666 ?
O56 Na1 C71 150.65(15) . 5_666 ?
O63 Na1 Dy1 90.79(12) . . ?
O63 Na1 Dy3 161.47(12) . 5_666 ?
O63 Na1 Na2 44.04(11) . . ?
O63 Na1 O11 107.02(15) . 5_666 ?
O63 Na1 O17 79.52(14) . 5_666 ?
O63 Na1 O29 157.19(17) . . ?
O63 Na1 O44 82.22(14) . 5_666 ?
O63 Na1 O56 79.95(14) . . ?
O63 Na1 C20 124.77(16) . 5_666 ?
O63 Na1 C71 104.49(15) . 5_666 ?
C20 Na1 Dy1 122.35(10) 5_666 . ?
C20 Na1 Dy3 58.25(9) 5_666 5_666 ?
C20 Na1 Na2 149.58(12) 5_666 . ?
C71 Na1 Dy1 114.69(11) 5_666 . ?
C71 Na1 Dy3 58.19(10) 5_666 5_666 ?
C71 Na1 Na2 66.07(11) 5_666 . ?
C71 Na1 C20 99.56(14) 5_666 5_666 ?
Na1 Na2 Dy4 118.79(8) . 5_666 ?
O5 Na2 Dy4 40.80(8) . 5_666 ?
O5 Na2 Na1 130.32(13) . . ?
O5 Na2 O17 79.68(13) . 5_666 ?
O5 Na2 O18 63.71(11) . 5_666 ?
O5 Na2 O49 63.41(11) . 5_666 ?
O5 Na2 O50 108.23(13) . 5_666 ?
O5 Na2 C81 86.80(14) . 5_666 ?
O17 Na2 Dy4 79.86(9) 5_666 5_666 ?
O17 Na2 Na1 50.69(9) 5_666 . ?
O17 Na2 O18 44.91(10) 5_666 5_666 ?
O17 Na2 C81 131.65(13) 5_666 5_666 ?
O18 Na2 Dy4 39.51(7) 5_666 5_666 ?
O18 Na2 Na1 79.74(10) 5_666 . ?
O18 Na2 C81 87.56(12) 5_666 5_666 ?
O44 Na2 Dy4 94.26(11) 5_666 5_666 ?
O44 Na2 Na1 45.64(10) 5_666 . ?
O44 Na2 O5 132.01(15) 5_666 . ?
O44 Na2 O17 75.34(13) 5_666 5_666 ?
O44 Na2 O18 69.66(12) 5_666 5_666 ?
O44 Na2 O49 92.49(13) 5_666 5_666 ?
O44 Na2 O50 73.93(13) 5_666 5_666 ?
O44 Na2 C81 80.42(14) 5_666 5_666 ?
O49 Na2 Dy4 38.30(8) 5_666 5_666 ?
O49 Na2 Na1 136.18(11) 5_666 . ?
O49 Na2 O17 116.42(13) 5_666 5_666 ?
O49 Na2 O18 72.05(11) 5_666 5_666 ?
O49 Na2 O50 47.82(11) 5_666 5_666 ?
O49 Na2 C81 24.27(12) 5_666 5_666 ?
O50 Na2 Dy4 84.42(9) 5_666 5_666 ?
O50 Na2 Na1 113.67(11) 5_666 . ?
O50 Na2 O17 144.14(12) 5_666 5_666 ?
O50 Na2 O18 106.04(12) 5_666 5_666 ?
O50 Na2 C81 23.77(11) 5_666 5_666 ?
O62 Na2 Dy4 119.78(13) . 5_666 ?
O62 Na2 Na1 118.17(14) . . ?
O62 Na2 O5 86.54(15) . . ?
O62 Na2 O17 125.79(16) . 5_666 ?
O62 Na2 O18 149.23(16) . 5_666 ?
O62 Na2 O44 140.99(18) . 5_666 ?
O62 Na2 O49 102.66(16) . 5_666 ?
O62 Na2 O50 89.96(16) . 5_666 ?
O62 Na2 C81 99.06(17) . 5_666 ?
O63 Na2 Dy4 154.73(14) . 5_666 ?
O63 Na2 Na1 42.12(11) . . ?
O63 Na2 O5 131.13(17) . . ?
O63 Na2 O17 74.87(14) . 5_666 ?
O63 Na2 O18 116.88(15) . 5_666 ?
O63 Na2 O44 80.06(15) . 5_666 ?
O63 Na2 O49 164.66(17) . 5_666 ?
O63 Na2 O50 116.89(16) . 5_666 ?
O63 Na2 O62 76.06(16) . . ?
O63 Na2 C81 140.40(18) . 5_666 ?
C81 Na2 Dy4 60.84(10) 5_666 5_666 ?
C81 Na2 Na1 125.73(12) 5_666 . ?
C1 O2 Dy1 119.6(3) . . ?
C2 O3 Dy1 118.3(3) . . ?
C9 O4 Dy4 118.3(3) . 5_666 ?
Dy4 O5 Na2 95.63(12) 5_666 . ?
C10 O5 Dy4 118.8(3) . 5_666 ?
C10 O5 Na2 134.1(3) . . ?
C10 O6 Dy2 135.7(3) . . ?
C11 O8 Dy2 123.9(3) . . ?
C12 O9 Dy2 120.9(3) . . ?
C19 O10 Dy5 115.6(3) . 5_666 ?
Dy5 O11 Na1 133.60(13) 5_666 5_666 ?
C20 O11 Dy5 117.5(3) . 5_666 ?
C20 O11 Na1 106.7(3) . 5_666 ?
C20 O12 Dy3 143.6(3) . . ?
C21 O14 Dy3 122.0(3) . . ?
C22 O15 Dy3 118.1(3) . . ?
C29 O16 Dy1 117.5(3) . 5_666 ?
Dy1 O17 Na1 98.71(12) 5_666 5_666 ?
Dy1 O17 Na2 145.47(13) 5_666 5_666 ?
Na1 O17 Na2 74.22(10) 5_666 5_666 ?
C30 O17 Dy1 117.4(3) . 5_666 ?
C30 O17 Na1 117.9(3) . 5_666 ?
C30 O17 Na2 94.9(3) . 5_666 ?
Dy4 O18 Na2 87.74(11) . 5_666 ?
C30 O18 Dy4 147.7(3) . . ?
C30 O18 Na2 92.7(3) . 5_666 ?
C31 O20 Dy4 124.5(3) . . ?
C32 O21 Dy4 119.2(3) . . ?
C39 O22 Dy2 114.4(3) . 5_666 ?
C40 O23 Dy2 119.1(3) . 5_666 ?
C40 O24 Dy5 133.4(3) . . ?
C41 O26 Dy5 121.2(3) . . ?
C42 O27 Dy5 116.2(3) . . ?
C49 O28 Dy3 119.7(3) . 5_666 ?
Na1 O29 Dy3 106.06(13) . 5_666 ?
C50 O29 Dy3 120.3(3) . 5_666 ?
C50 O29 Na1 125.8(3) . . ?
C50 O30 Dy1 128.0(3) . . ?
C51 O31 Dy1 142.8(3) . . ?
C51 O32 Dy6 119.8(3) . . ?
C52 O33 Dy6 114.9(3) . . ?
C59 O34 Dy2 118.3(3) . . ?
C60 O35 Dy2 120.7(3) . . ?
C61 O37 Dy2 148.3(3) . . ?
C61 O38 Dy6 117.1(3) . . ?
C62 O39 Dy6 114.5(3) . . ?
C69 O40 Dy3 117.1(3) . . ?
C70 O41 Dy3 122.5(4) . . ?
C71 O43 Dy3 152.0(4) . . ?
Na1 O44 Na2 88.15(13) 5_666 5_666 ?
C71 O44 Na1 108.8(3) . 5_666 ?
C71 O44 Na2 145.3(4) . 5_666 ?
C72 O45 Dy6 143.0(3) . . ?
C79 O46 Dy4 119.5(3) . . ?
C80 O47 Dy4 121.0(3) . . ?
Dy4 O49 Na2 95.67(12) . 5_666 ?
C81 O49 Dy4 151.7(3) . . ?
C81 O49 Na2 94.7(3) . 5_666 ?
Dy6 O50 Na2 134.57(14) . 5_666 ?
C81 O50 Dy6 112.4(3) . . ?
C81 O50 Na2 89.3(3) . 5_666 ?
C82 O51 Dy6 118.5(3) . . ?
C89 O52 Dy5 117.1(3) . . ?
C90 O53 Dy5 118.9(3) . . ?
C91 O55 Dy5 141.3(3) . . ?
Na1 O56 Dy1 108.82(13) . . ?
C91 O56 Dy1 120.8(3) . . ?
C91 O56 Na1 129.0(3) . . ?
C92 O57 Dy1 120.3(3) . . ?
C99 O58 Dy6 116.9(3) . . ?
C100 O59 Dy6 120.1(3) . . ?
Dy1 O61 H61A 127.7 . . ?
Dy1 O61 H61B 127.8 . . ?
H61A O61 H61B 104.5 . . ?
Na2 O62 H62A 109.5 . . ?
Na2 O62 H62B 109.5 . . ?
H62A O62 H62B 104.3 . . ?
Na1 O63 Na2 93.84(15) . . ?
Na1 O63 H63A 113.0 . . ?
Na1 O63 H63B 113.0 . . ?
Na2 O63 H63A 113.0 . . ?
Na2 O63 H63B 113.0 . . ?
H63A O63 H63B 110.4 . . ?
C2 N1 H1 117.3 . . ?
C2 N1 C3 125.4(4) . . ?
C3 N1 H1 117.3 . . ?
C8 N2 H2 118.8 . . ?
C9 N2 H2 118.8 . . ?
C9 N2 C8 122.4(4) . . ?
C12 N3 H3 118.5 . . ?
C12 N3 C13 122.9(4) . . ?
C13 N3 H3 118.5 . . ?
C18 N4 H4 119.2 . . ?
C19 N4 H4 119.2 . . ?
C19 N4 C18 121.5(4) . . ?
C22 N5 H5 119.3 . . ?
C22 N5 C23 121.4(4) . . ?
C23 N5 H5 119.3 . . ?
C28 N6 H6 119.7 . . ?
C29 N6 H6 119.7 . . ?
C29 N6 C28 120.6(4) . . ?
C32 N7 H7 117.5 . . ?
C32 N7 C33 125.0(5) . . ?
C33 N7 H7 117.5 . . ?
C38 N8 H8 118.9 . . ?
C39 N8 H8 118.9 . . ?
C39 N8 C38 122.3(4) . . ?
C42 N9 H9 117.2 . . ?
C42 N9 C43 125.6(4) . . ?
C43 N9 H9 117.2 . . ?
C48 N10 H10 118.3 . . ?
C49 N10 H10 118.3 . . ?
C49 N10 C48 123.4(4) . . ?
C52 N11 H11 119.4 . . ?
C52 N11 C53 121.2(4) . . ?
C53 N11 H11 119.4 . . ?
C58 N12 H12 118.3 . . ?
C59 N12 H12 118.3 . . ?
C59 N12 C58 123.3(5) . . ?
C62 N13 H13 119.6 . . ?
C62 N13 C63 120.9(4) . . ?
C63 N13 H13 119.6 . . ?
C68 N14 H14 118.0 . . ?
C69 N14 H14 118.0 . . ?
C69 N14 C68 124.1(4) . . ?
C72 N15 H15 119.1 . . ?
C72 N15 C73 121.9(4) . . ?
C73 N15 H15 119.1 . . ?
C78 N16 H16 119.6 . . ?
C79 N16 H16 119.6 . . ?
C79 N16 C78 120.7(4) . . ?
C82 N17 H17 119.7 . . ?
C82 N17 C83 120.7(4) . . ?
C83 N17 H17 119.7 . . ?
C88 N18 H18 116(7) . . ?
C89 N18 H18 121(7) . . ?
C89 N18 C88 122.7(4) . . ?
C92 N19 H19 119.5 . . ?
C92 N19 C93 121.0(4) . . ?
C93 N19 H19 119.5 . . ?
C98 N20 H20 117.8 . . ?
C99 N20 H20 117.8 . . ?
C99 N20 C98 124.5(5) . . ?
O1 C1 O2 128.1(5) . . ?
O1 C1 C2 118.4(4) . . ?
O2 C1 C2 113.6(4) . . ?
O3 C2 N1 125.6(5) . . ?
O3 C2 C1 119.4(4) . . ?
N1 C2 C1 115.0(4) . . ?
N1 C3 H3A 108.8 . . ?
N1 C3 C4 111.0(4) . . ?
N1 C3 C8 110.6(4) . . ?
C4 C3 H3A 108.8 . . ?
C8 C3 H3A 108.8 . . ?
C8 C3 C4 108.7(4) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C5 C4 C3 113.3(5) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 C4 112.7(5) . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 C5 112.1(5) . . ?
C7 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.5(5) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N2 C8 C3 110.9(4) . . ?
N2 C8 C7 111.3(4) . . ?
N2 C8 H8A 107.3 . . ?
C3 C8 H8A 107.3 . . ?
C7 C8 C3 112.6(4) . . ?
C7 C8 H8A 107.3 . . ?
O4 C9 N2 123.0(4) . . ?
O4 C9 C10 119.2(4) . . ?
N2 C9 C10 117.8(4) . . ?
O5 C10 C9 113.4(4) . . ?
O6 C10 O5 128.3(5) . . ?
O6 C10 C9 118.2(4) . . ?
O7 C11 O8 127.6(5) . . ?
O7 C11 C12 119.9(4) . . ?
O8 C11 C12 112.5(4) . . ?
O9 C12 N3 123.8(5) . . ?
O9 C12 C11 116.6(4) . . ?
N3 C12 C11 119.6(4) . . ?
N3 C13 H13A 107.9 . . ?
N3 C13 C14 112.5(4) . . ?
N3 C13 C18 111.5(4) . . ?
C14 C13 H13A 107.9 . . ?
C18 C13 H13A 107.9 . . ?
C18 C13 C14 109.1(5) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.1(5) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.5(5) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.6(5) . . ?
H16A C16 H16B 108.1 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C16 C17 C18 109.2(5) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
N4 C18 C13 112.2(4) . . ?
N4 C18 C17 109.9(4) . . ?
N4 C18 H18A 106.8 . . ?
C13 C18 C17 113.9(4) . . ?
C13 C18 H18A 106.8 . . ?
C17 C18 H18A 106.8 . . ?
O10 C19 N4 123.0(5) . . ?
O10 C19 C20 119.7(4) . . ?
N4 C19 C20 117.3(4) . . ?
O11 C20 Na1 50.5(2) . 5_666 ?
O11 C20 C19 114.3(4) . . ?
O12 C20 Na1 76.0(3) . 5_666 ?
O12 C20 O11 126.4(5) . . ?
O12 C20 C19 119.2(4) . . ?
C19 C20 Na1 164.0(3) . 5_666 ?
O13 C21 O14 127.6(5) . . ?
O13 C21 C22 118.8(5) . . ?
O14 C21 C22 113.5(5) . . ?
O15 C22 N5 125.2(5) . . ?
O15 C22 C21 116.4(5) . . ?
N5 C22 C21 118.4(5) . . ?
N5 C23 H23 107.9 . . ?
N5 C23 C24 110.9(4) . . ?
N5 C23 C28 112.6(4) . . ?
C24 C23 H23 107.9 . . ?
C28 C23 H23 107.9 . . ?
C28 C23 C24 109.5(4) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 113.0(5) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C24 C25 C26 111.5(5) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.6(5) . . ?
C27 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
C26 C27 C28 110.3(5) . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N6 C28 C23 110.2(4) . . ?
N6 C28 C27 110.7(4) . . ?
N6 C28 H28 107.2 . . ?
C23 C28 H28 107.2 . . ?
C27 C28 C23 114.0(4) . . ?
C27 C28 H28 107.2 . . ?
O16 C29 N6 123.3(4) . . ?
O16 C29 C30 118.6(4) . . ?
N6 C29 C30 118.1(4) . . ?
O17 C30 C29 113.6(4) . . ?
O18 C30 O17 127.4(4) . . ?
O18 C30 C29 119.0(4) . . ?
O19 C31 O20 129.1(6) . . ?
O19 C31 C32 117.5(5) . . ?
O20 C31 C32 113.4(5) . . ?
O21 C32 N7 127.2(5) . . ?
O21 C32 C31 117.3(5) . . ?
N7 C32 C31 115.5(5) . . ?
N7 C33 H33 108.3 . . ?
N7 C33 C34 110.8(5) . . ?
N7 C33 C38 111.3(5) . . ?
C34 C33 H33 108.3 . . ?
C34 C33 C38 109.8(5) . . ?
C38 C33 H33 108.3 . . ?
C33 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 113.1(6) . . ?
C35 C34 H34A 109.0 . . ?
C35 C34 H34B 109.0 . . ?
C34 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 C34 112.2(6) . . ?
C36 C35 H35A 109.2 . . ?
C36 C35 H35B 109.2 . . ?
C35 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C37 C36 C35 108.8(6) . . ?
C37 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
C36 C37 C38 111.4(6) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
N8 C38 C33 110.3(4) . . ?
N8 C38 C37 109.6(5) . . ?
N8 C38 H38 107.5 . . ?
C33 C38 H38 107.5 . . ?
C37 C38 C33 114.1(5) . . ?
C37 C38 H38 107.5 . . ?
O22 C39 N8 123.5(5) . . ?
O22 C39 C40 119.6(4) . . ?
N8 C39 C40 116.7(4) . . ?
O23 C40 C39 113.4(4) . . ?
O24 C40 O23 127.5(4) . . ?
O24 C40 C39 119.1(4) . . ?
O25 C41 O26 129.0(5) . . ?
O25 C41 C42 118.1(5) . . ?
O26 C41 C42 112.9(4) . . ?
O27 C42 N9 124.7(5) . . ?
O27 C42 C41 118.5(4) . . ?
N9 C42 C41 116.7(4) . . ?
N9 C43 H43 108.5 . . ?
N9 C43 C44 109.2(5) . . ?
N9 C43 C48 111.0(4) . . ?
C44 C43 H43 108.5 . . ?
C44 C43 C48 111.1(4) . . ?
C48 C43 H43 108.5 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C43 C44 C45 112.0(5) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.1(6) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C45 C46 C47 112.0(5) . . ?
H46A C46 H46B 107.9 . . ?
C47 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 C46 110.0(5) . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
N10 C48 C43 110.5(4) . . ?
N10 C48 C47 111.1(5) . . ?
N10 C48 H48 107.8 . . ?
C43 C48 H48 107.8 . . ?
C47 C48 C43 111.7(5) . . ?
C47 C48 H48 107.8 . . ?
O28 C49 N10 124.0(5) . . ?
O28 C49 C50 118.2(4) . . ?
N10 C49 C50 117.8(4) . . ?
O29 C50 C49 113.3(4) . . ?
O30 C50 O29 128.0(4) . . ?
O30 C50 C49 118.7(4) . . ?
O31 C51 O32 128.5(4) . . ?
O31 C51 C52 117.2(4) . . ?
O32 C51 C52 114.3(4) . . ?
O33 C52 N11 123.8(4) . . ?
O33 C52 C51 119.1(4) . . ?
N11 C52 C51 117.0(4) . . ?
N11 C53 H53 107.0 . . ?
N11 C53 C54 110.7(4) . . ?
N11 C53 C58 111.6(4) . . ?
C54 C53 H53 107.0 . . ?
C54 C53 C58 113.3(5) . . ?
C58 C53 H53 107.0 . . ?
C53 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C53 C54 C55 109.1(5) . . ?
H54A C54 H54B 108.3 . . ?
C55 C54 H54A 109.9 . . ?
C55 C54 H54B 109.9 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C54 111.4(6) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 C55 110.9(6) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C56 C57 C58 113.2(5) . . ?
H57A C57 H57B 107.7 . . ?
C58 C57 H57A 108.9 . . ?
C58 C57 H57B 108.9 . . ?
N12 C58 C53 111.9(4) . . ?
N12 C58 C57 110.0(5) . . ?
N12 C58 H58 108.2 . . ?
C53 C58 H58 108.2 . . ?
C57 C58 C53 110.4(4) . . ?
C57 C58 H58 108.2 . . ?
O34 C59 N12 123.6(5) . . ?
O34 C59 C60 119.6(4) . . ?
N12 C59 C60 116.7(5) . . ?
O35 C60 C59 113.5(4) . . ?
O36 C60 O35 128.3(5) . . ?
O36 C60 C59 118.2(5) . . ?
O37 C61 C62 117.9(4) . . ?
O38 C61 O37 126.7(4) . . ?
O38 C61 C62 115.4(4) . . ?
O39 C62 N13 125.2(4) . . ?
O39 C62 C61 117.6(4) . . ?
N13 C62 C61 117.2(4) . . ?
N13 C63 H63 107.6 . . ?
N13 C63 C64 111.7(4) . . ?
N13 C63 C68 109.6(4) . . ?
C64 C63 H63 107.6 . . ?
C64 C63 C68 112.5(4) . . ?
C68 C63 H63 107.6 . . ?
C63 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C63 C64 C65 109.6(5) . . ?
H64A C64 H64B 108.2 . . ?
C65 C64 H64A 109.7 . . ?
C65 C64 H64B 109.7 . . ?
C64 C65 H65A 109.4 . . ?
C64 C65 H65B 109.4 . . ?
C64 C65 C66 111.3(5) . . ?
H65A C65 H65B 108.0 . . ?
C66 C65 H65A 109.4 . . ?
C66 C65 H65B 109.4 . . ?
C65 C66 H66A 109.2 . . ?
C65 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 C65 112.0(5) . . ?
C67 C66 H66A 109.2 . . ?
C67 C66 H66B 109.2 . . ?
C66 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
C66 C67 C68 112.1(5) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
N14 C68 C63 111.9(4) . . ?
N14 C68 C67 110.4(4) . . ?
N14 C68 H68 108.4 . . ?
C63 C68 H68 108.4 . . ?
C67 C68 C63 109.2(4) . . ?
C67 C68 H68 108.4 . . ?
O40 C69 N14 126.6(5) . . ?
O40 C69 C70 118.4(4) . . ?
N14 C69 C70 115.0(5) . . ?
O41 C70 C69 113.4(5) . . ?
O42 C70 O41 127.6(6) . . ?
O42 C70 C69 118.9(5) . . ?
O43 C71 Na1 78.3(3) . 5_666 ?
O43 C71 C72 114.5(4) . . ?
O44 C71 Na1 48.9(3) . 5_666 ?
O44 C71 O43 126.6(5) . . ?
O44 C71 C72 118.8(4) . . ?
C72 C71 Na1 165.5(3) . 5_666 ?
O45 C72 N15 122.1(4) . . ?
O45 C72 C71 121.2(4) . . ?
N15 C72 C71 116.7(4) . . ?
N15 C73 H73 107.7 . . ?
N15 C73 C74 110.8(4) . . ?
N15 C73 C78 110.9(4) . . ?
C74 C73 H73 107.7 . . ?
C74 C73 C78 111.8(4) . . ?
C78 C73 H73 107.7 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
C73 C74 C75 109.7(4) . . ?
H74A C74 H74B 108.2 . . ?
C75 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
C74 C75 H75A 109.2 . . ?
C74 C75 H75B 109.2 . . ?
C74 C75 C76 112.1(5) . . ?
H75A C75 H75B 107.9 . . ?
C76 C75 H75A 109.2 . . ?
C76 C75 H75B 109.2 . . ?
C75 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 C75 112.2(5) . . ?
C77 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
C76 C77 H77A 109.0 . . ?
C76 C77 H77B 109.0 . . ?
C76 C77 C78 113.0(4) . . ?
H77A C77 H77B 107.8 . . ?
C78 C77 H77A 109.0 . . ?
C78 C77 H77B 109.0 . . ?
N16 C78 C73 112.3(4) . . ?
N16 C78 C77 111.4(4) . . ?
N16 C78 H78 107.5 . . ?
C73 C78 H78 107.5 . . ?
C77 C78 C73 110.2(4) . . ?
C77 C78 H78 107.5 . . ?
O46 C79 N16 122.8(5) . . ?
O46 C79 C80 117.6(4) . . ?
N16 C79 C80 119.6(4) . . ?
O47 C80 C79 113.3(4) . . ?
O48 C80 O47 127.5(5) . . ?
O48 C80 C79 119.3(4) . . ?
O49 C81 Na2 61.1(2) . 5_666 ?
O49 C81 C82 118.2(4) . . ?
O50 C81 Na2 66.9(3) . 5_666 ?
O50 C81 O49 127.0(4) . . ?
O50 C81 C82 114.8(4) . . ?
C82 C81 Na2 169.3(3) . 5_666 ?
O51 C82 N17 121.8(4) . . ?
O51 C82 C81 116.3(4) . . ?
N17 C82 C81 121.9(4) . . ?
N17 C83 H83 107.5 . . ?
N17 C83 C84 111.1(4) . . ?
N17 C83 C88 110.9(4) . . ?
C84 C83 H83 107.5 . . ?
C84 C83 C88 112.1(4) . . ?
C88 C83 H83 107.5 . . ?
C83 C84 H84A 109.8 . . ?
C83 C84 H84B 109.8 . . ?
C83 C84 C85 109.3(5) . . ?
H84A C84 H84B 108.3 . . ?
C85 C84 H84A 109.8 . . ?
C85 C84 H84B 109.8 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 C84 110.6(5) . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C85 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 C85 111.5(5) . . ?
C87 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
C86 C87 H87A 108.9 . . ?
C86 C87 H87B 108.9 . . ?
C86 C87 C88 113.2(5) . . ?
H87A C87 H87B 107.7 . . ?
C88 C87 H87A 108.9 . . ?
C88 C87 H87B 108.9 . . ?
N18 C88 C83 110.8(4) . . ?
N18 C88 C87 110.1(5) . . ?
N18 C88 H88 108.8 . . ?
C83 C88 H88 108.8 . . ?
C87 C88 C83 109.4(4) . . ?
C87 C88 H88 108.8 . . ?
O52 C89 N18 124.3(5) . . ?
O52 C89 C90 119.9(4) . . ?
N18 C89 C90 115.7(4) . . ?
O53 C90 C89 113.8(4) . . ?
O54 C90 O53 127.8(5) . . ?
O54 C90 C89 118.3(5) . . ?
O55 C91 C92 117.4(4) . . ?
O56 C91 O55 128.4(5) . . ?
O56 C91 C92 114.3(4) . . ?
O57 C92 N19 124.4(4) . . ?
O57 C92 C91 118.5(4) . . ?
N19 C92 C91 117.0(4) . . ?
N19 C93 H93 106.5 . . ?
N19 C93 C94 111.7(4) . . ?
N19 C93 C98 112.7(4) . . ?
C94 C93 H93 106.5 . . ?
C94 C93 C98 112.5(4) . . ?
C98 C93 H93 106.5 . . ?
C93 C94 H94A 110.0 . . ?
C93 C94 H94B 110.0 . . ?
C93 C94 C95 108.6(5) . . ?
H94A C94 H94B 108.4 . . ?
C95 C94 H94A 110.0 . . ?
C95 C94 H94B 110.0 . . ?
C94 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 C94 111.5(5) . . ?
C96 C95 H95A 109.3 . . ?
C96 C95 H95B 109.3 . . ?
C95 C96 H96A 109.1 . . ?
C95 C96 H96B 109.1 . . ?
C95 C96 C97 112.4(5) . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 H96A 109.1 . . ?
C97 C96 H96B 109.1 . . ?
C96 C97 H97A 109.2 . . ?
C96 C97 H97B 109.2 . . ?
C96 C97 C98 111.9(5) . . ?
H97A C97 H97B 107.9 . . ?
C98 C97 H97A 109.2 . . ?
C98 C97 H97B 109.2 . . ?
N20 C98 C93 114.3(5) . . ?
N20 C98 C97 109.6(5) . . ?
N20 C98 H98 108.1 . . ?
C93 C98 C97 108.6(5) . . ?
C93 C98 H98 108.1 . . ?
C97 C98 H98 108.1 . . ?
O58 C99 N20 124.2(5) . . ?
O58 C99 C100 118.5(5) . . ?
N20 C99 C100 117.2(5) . . ?
O59 C100 C99 114.2(5) . . ?
O60 C100 O59 128.0(6) . . ?
O60 C100 C99 117.8(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
Dy1 O2 C1 O1 -165.9(5) . . . . ?
Dy1 O2 C1 C2 15.7(5) . . . . ?
Dy1 O3 C2 N1 164.5(4) . . . . ?
Dy1 O3 C2 C1 -17.7(5) . . . . ?
Dy1 O16 C29 N6 -156.8(4) 5_666 . . . ?
Dy1 O16 C29 C30 23.1(5) 5_666 . . . ?
Dy1 O17 C30 O18 163.0(4) 5_666 . . . ?
Dy1 O17 C30 C29 -17.0(5) 5_666 . . . ?
Dy1 O30 C50 O29 -4.4(7) . . . . ?
Dy1 O30 C50 C49 177.3(3) . . . . ?
Dy1 O31 C51 O32 -62.7(8) . . . . ?
Dy1 O31 C51 C52 115.6(5) . . . . ?
Dy1 O56 C91 O55 -179.2(4) . . . . ?
Dy1 O56 C91 C92 0.9(5) . . . . ?
Dy1 O57 C92 N19 179.9(4) . . . . ?
Dy1 O57 C92 C91 1.1(6) . . . . ?
Dy2 O6 C10 O5 -66.4(7) . . . . ?
Dy2 O6 C10 C9 114.4(4) . . . . ?
Dy2 O8 C11 O7 -172.1(4) . . . . ?
Dy2 O8 C11 C12 6.7(6) . . . . ?
Dy2 O9 C12 N3 174.9(4) . . . . ?
Dy2 O9 C12 C11 -6.2(6) . . . . ?
Dy2 O22 C39 N8 -147.3(4) 5_666 . . . ?
Dy2 O22 C39 C40 27.9(5) 5_666 . . . ?
Dy2 O23 C40 O24 -179.4(3) 5_666 . . . ?
Dy2 O23 C40 C39 0.7(5) 5_666 . . . ?
Dy2 O34 C59 N12 173.5(3) . . . . ?
Dy2 O34 C59 C60 -2.2(5) . . . . ?
Dy2 O35 C60 O36 176.6(4) . . . . ?
Dy2 O35 C60 C59 -2.1(5) . . . . ?
Dy2 O37 C61 O38 -89.4(7) . . . . ?
Dy2 O37 C61 C62 92.0(6) . . . . ?
Dy3 O12 C20 Na1 -76.3(5) . . . 5_666 ?
Dy3 O12 C20 O11 -79.7(7) . . . . ?
Dy3 O12 C20 C19 98.3(6) . . . . ?
Dy3 O14 C21 O13 170.3(5) . . . . ?
Dy3 O14 C21 C22 -11.4(7) . . . . ?
Dy3 O15 C22 N5 -161.1(4) . . . . ?
Dy3 O15 C22 C21 17.8(6) . . . . ?
Dy3 O28 C49 N10 -174.4(4) 5_666 . . . ?
Dy3 O28 C49 C50 6.4(6) 5_666 . . . ?
Dy3 O29 C50 O30 163.3(4) 5_666 . . . ?
Dy3 O29 C50 C49 -18.4(5) 5_666 . . . ?
Dy3 O40 C69 N14 166.1(4) . . . . ?
Dy3 O40 C69 C70 -13.3(6) . . . . ?
Dy3 O41 C70 O42 -167.2(5) . . . . ?
Dy3 O41 C70 C69 12.8(6) . . . . ?
Dy3 O43 C71 Na1 -68.9(7) . . . 5_666 ?
Dy3 O43 C71 O44 -76.8(9) . . . . ?
Dy3 O43 C71 C72 103.9(7) . . . . ?
Dy4 O4 C9 N2 -163.9(4) 5_666 . . . ?
Dy4 O4 C9 C10 15.5(6) 5_666 . . . ?
Dy4 O5 C10 O6 169.6(4) 5_666 . . . ?
Dy4 O5 C10 C9 -11.1(5) 5_666 . . . ?
Dy4 O18 C30 O17 -85.7(8) . . . . ?
Dy4 O18 C30 C29 94.3(6) . . . . ?
Dy4 O20 C31 O19 -172.8(6) . . . . ?
Dy4 O20 C31 C32 8.1(7) . . . . ?
Dy4 O21 C32 N7 179.3(4) . . . . ?
Dy4 O21 C32 C31 -1.5(6) . . . . ?
Dy4 O46 C79 N16 168.4(3) . . . . ?
Dy4 O46 C79 C80 -10.1(5) . . . . ?
Dy4 O47 C80 O48 -172.3(4) . . . . ?
Dy4 O47 C80 C79 8.7(6) . . . . ?
Dy4 O49 C81 Na2 -111.2(6) . . . 5_666 ?
Dy4 O49 C81 O50 -123.3(6) . . . . ?
Dy4 O49 C81 C82 56.7(8) . . . . ?
Dy5 O10 C19 N4 -153.4(4) 5_666 . . . ?
Dy5 O10 C19 C20 25.0(5) 5_666 . . . ?
Dy5 O11 C20 Na1 165.6(3) 5_666 . . 5_666 ?
Dy5 O11 C20 O12 170.0(4) 5_666 . . . ?
Dy5 O11 C20 C19 -8.2(5) 5_666 . . . ?
Dy5 O24 C40 O23 -76.3(6) . . . . ?
Dy5 O24 C40 C39 103.6(5) . . . . ?
Dy5 O26 C41 O25 -164.8(5) . . . . ?
Dy5 O26 C41 C42 13.9(6) . . . . ?
Dy5 O27 C42 N9 156.5(4) . . . . ?
Dy5 O27 C42 C41 -20.6(6) . . . . ?
Dy5 O52 C89 N18 162.3(4) . . . . ?
Dy5 O52 C89 C90 -16.3(6) . . . . ?
Dy5 O53 C90 O54 -175.9(6) . . . . ?
Dy5 O53 C90 C89 6.7(6) . . . . ?
Dy5 O55 C91 O56 77.3(7) . . . . ?
Dy5 O55 C91 C92 -102.8(5) . . . . ?
Dy6 O32 C51 O31 175.4(4) . . . . ?
Dy6 O32 C51 C52 -2.9(5) . . . . ?
Dy6 O33 C52 N11 -151.7(4) . . . . ?
Dy6 O33 C52 C51 24.1(5) . . . . ?
Dy6 O38 C61 O37 155.9(4) . . . . ?
Dy6 O38 C61 C62 -25.4(5) . . . . ?
Dy6 O39 C62 N13 -157.8(4) . . . . ?
Dy6 O39 C62 C61 22.7(5) . . . . ?
Dy6 O45 C72 N15 -116.5(5) . . . . ?
Dy6 O45 C72 C71 65.1(7) . . . . ?
Dy6 O50 C81 Na2 139.0(2) . . . 5_666 ?
Dy6 O50 C81 O49 150.5(4) . . . . ?
Dy6 O50 C81 C82 -29.5(5) . . . . ?
Dy6 O51 C82 N17 -150.0(4) . . . . ?
Dy6 O51 C82 C81 28.3(5) . . . . ?
Dy6 O58 C99 N20 -177.2(4) . . . . ?
Dy6 O58 C99 C100 -1.3(6) . . . . ?
Dy6 O59 C100 O60 -157.6(6) . . . . ?
Dy6 O59 C100 C99 23.5(7) . . . . ?
Na1 O11 C20 O12 4.4(6) 5_666 . . . ?
Na1 O11 C20 C19 -173.8(3) 5_666 . . . ?
Na1 O17 C30 O18 -79.1(5) 5_666 . . . ?
Na1 O17 C30 C29 100.9(4) 5_666 . . . ?
Na1 O29 C50 O30 -52.0(7) . . . . ?
Na1 O29 C50 C49 126.4(4) . . . . ?
Na1 O44 C71 O43 10.4(7) 5_666 . . . ?
Na1 O44 C71 C72 -170.4(3) 5_666 . . . ?
Na1 O56 C91 O55 -14.2(7) . . . . ?
Na1 O56 C91 C92 166.0(3) . . . . ?
Na1 C71 C72 O45 -20.7(16) 5_666 . . . ?
Na1 C71 C72 N15 160.9(11) 5_666 . . . ?
Na2 O5 C10 O6 -56.9(7) . . . . ?
Na2 O5 C10 C9 122.4(4) . . . . ?
Na2 O17 C30 O18 -4.4(5) 5_666 . . . ?
Na2 O17 C30 C29 175.6(3) 5_666 . . . ?
Na2 O18 C30 O17 4.3(5) 5_666 . . . ?
Na2 O18 C30 C29 -175.7(4) 5_666 . . . ?
Na2 O44 C71 Na1 -115.6(6) 5_666 . . 5_666 ?
Na2 O44 C71 O43 -105.2(7) 5_666 . . . ?
Na2 O44 C71 C72 74.0(7) 5_666 . . . ?
Na2 O49 C81 O50 -12.2(5) 5_666 . . . ?
Na2 O49 C81 C82 167.9(3) 5_666 . . . ?
Na2 O50 C81 O49 11.6(5) 5_666 . . . ?
Na2 O50 C81 C82 -168.5(3) 5_666 . . . ?
Na2 C81 C82 O51 -93.6(18) 5_666 . . . ?
Na2 C81 C82 N17 84.7(19) 5_666 . . . ?
O1 C1 C2 O3 -177.3(5) . . . . ?
O1 C1 C2 N1 0.7(7) . . . . ?
O2 C1 C2 O3 1.3(7) . . . . ?
O2 C1 C2 N1 179.3(4) . . . . ?
O4 C9 C10 O5 -2.7(6) . . . . ?
O4 C9 C10 O6 176.7(4) . . . . ?
O7 C11 C12 O9 178.8(5) . . . . ?
O7 C11 C12 N3 -2.2(8) . . . . ?
O8 C11 C12 O9 -0.1(7) . . . . ?
O8 C11 C12 N3 178.8(5) . . . . ?
O10 C19 C20 Na1 -28.9(14) . . . 5_666 ?
O10 C19 C20 O11 -11.4(6) . . . . ?
O10 C19 C20 O12 170.3(4) . . . . ?
O13 C21 C22 O15 173.8(6) . . . . ?
O13 C21 C22 N5 -7.2(8) . . . . ?
O14 C21 C22 O15 -4.6(8) . . . . ?
O14 C21 C22 N5 174.4(5) . . . . ?
O16 C29 C30 O17 -3.6(6) . . . . ?
O16 C29 C30 O18 176.3(4) . . . . ?
O19 C31 C32 O21 176.9(6) . . . . ?
O19 C31 C32 N7 -3.8(9) . . . . ?
O20 C31 C32 O21 -3.9(8) . . . . ?
O20 C31 C32 N7 175.4(5) . . . . ?
O22 C39 C40 O23 -19.8(6) . . . . ?
O22 C39 C40 O24 160.3(4) . . . . ?
O25 C41 C42 O27 -176.0(5) . . . . ?
O25 C41 C42 N9 6.7(8) . . . . ?
O26 C41 C42 O27 5.2(7) . . . . ?
O26 C41 C42 N9 -172.2(5) . . . . ?
O28 C49 C50 O29 8.0(7) . . . . ?
O28 C49 C50 O30 -173.5(5) . . . . ?
O31 C51 C52 O33 166.5(4) . . . . ?
O31 C51 C52 N11 -17.4(6) . . . . ?
O32 C51 C52 O33 -15.0(6) . . . . ?
O32 C51 C52 N11 161.1(4) . . . . ?
O34 C59 C60 O35 2.9(6) . . . . ?
O34 C59 C60 O36 -176.0(5) . . . . ?
O37 C61 C62 O39 179.8(4) . . . . ?
O37 C61 C62 N13 0.3(6) . . . . ?
O38 C61 C62 O39 1.0(6) . . . . ?
O38 C61 C62 N13 -178.5(4) . . . . ?
O40 C69 C70 O41 1.2(7) . . . . ?
O40 C69 C70 O42 -178.9(5) . . . . ?
O43 C71 C72 O45 -171.3(5) . . . . ?
O43 C71 C72 N15 10.3(6) . . . . ?
O44 C71 C72 O45 9.4(7) . . . . ?
O44 C71 C72 N15 -169.1(5) . . . . ?
O46 C79 C80 O47 1.0(6) . . . . ?
O46 C79 C80 O48 -178.1(5) . . . . ?
O49 C81 C82 O51 -176.5(4) . . . . ?
O49 C81 C82 N17 1.8(7) . . . . ?
O50 C81 C82 O51 3.6(6) . . . . ?
O50 C81 C82 N17 -178.1(4) . . . . ?
O52 C89 C90 O53 6.5(7) . . . . ?
O52 C89 C90 O54 -171.2(6) . . . . ?
O55 C91 C92 O57 178.8(4) . . . . ?
O55 C91 C92 N19 -0.1(6) . . . . ?
O56 C91 C92 O57 -1.3(6) . . . . ?
O56 C91 C92 N19 179.8(4) . . . . ?
O58 C99 C100 O59 -14.5(8) . . . . ?
O58 C99 C100 O60 166.5(6) . . . . ?
N1 C3 C4 C5 -68.6(6) . . . . ?
N1 C3 C8 N2 -60.7(5) . . . . ?
N1 C3 C8 C7 64.7(5) . . . . ?
N2 C9 C10 O5 176.7(4) . . . . ?
N2 C9 C10 O6 -3.9(6) . . . . ?
N3 C13 C14 C15 -72.9(7) . . . . ?
N3 C13 C18 N4 -55.0(5) . . . . ?
N3 C13 C18 C17 70.7(5) . . . . ?
N4 C19 C20 Na1 149.6(9) . . . 5_666 ?
N4 C19 C20 O11 167.2(4) . . . . ?
N4 C19 C20 O12 -11.2(7) . . . . ?
N5 C23 C24 C25 -71.9(6) . . . . ?
N5 C23 C28 N6 -54.0(5) . . . . ?
N5 C23 C28 C27 71.1(6) . . . . ?
N6 C29 C30 O17 176.3(4) . . . . ?
N6 C29 C30 O18 -3.8(6) . . . . ?
N7 C33 C34 C35 -74.3(7) . . . . ?
N7 C33 C38 N8 -50.8(6) . . . . ?
N7 C33 C38 C37 73.0(6) . . . . ?
N8 C39 C40 O23 155.7(4) . . . . ?
N8 C39 C40 O24 -24.2(6) . . . . ?
N9 C43 C44 C45 -69.0(7) . . . . ?
N9 C43 C48 N10 -57.7(5) . . . . ?
N9 C43 C48 C47 66.5(6) . . . . ?
N10 C49 C50 O29 -171.3(4) . . . . ?
N10 C49 C50 O30 7.2(7) . . . . ?
N11 C53 C54 C55 -177.6(5) . . . . ?
N11 C53 C58 N12 -55.4(6) . . . . ?
N11 C53 C58 C57 -178.2(5) . . . . ?
N12 C59 C60 O35 -173.1(4) . . . . ?
N12 C59 C60 O36 8.1(7) . . . . ?
N13 C63 C64 C65 -178.3(5) . . . . ?
N13 C63 C68 N14 -59.5(5) . . . . ?
N13 C63 C68 C67 177.9(4) . . . . ?
N14 C69 C70 O41 -178.3(5) . . . . ?
N14 C69 C70 O42 1.6(8) . . . . ?
N15 C73 C74 C75 -177.4(4) . . . . ?
N15 C73 C78 N16 -55.9(5) . . . . ?
N15 C73 C78 C77 179.3(4) . . . . ?
N16 C79 C80 O47 -177.6(4) . . . . ?
N16 C79 C80 O48 3.3(7) . . . . ?
N17 C83 C84 C85 -176.5(4) . . . . ?
N17 C83 C88 N18 -59.2(6) . . . . ?
N17 C83 C88 C87 179.2(5) . . . . ?
N18 C89 C90 O53 -172.2(5) . . . . ?
N18 C89 C90 O54 10.1(8) . . . . ?
N19 C93 C94 C95 172.9(4) . . . . ?
N19 C93 C98 N20 62.7(6) . . . . ?
N19 C93 C98 C97 -174.7(5) . . . . ?
N20 C99 C100 O59 161.8(5) . . . . ?
N20 C99 C100 O60 -17.3(9) . . . . ?
C2 N1 C3 C4 -141.1(5) . . . . ?
C2 N1 C3 C8 98.1(6) . . . . ?
C3 N1 C2 O3 -2.1(8) . . . . ?
C3 N1 C2 C1 180.0(4) . . . . ?
C3 C4 C5 C6 -51.1(7) . . . . ?
C4 C3 C8 N2 177.2(4) . . . . ?
C4 C3 C8 C7 -57.4(5) . . . . ?
C4 C5 C6 C7 50.6(7) . . . . ?
C5 C6 C7 C8 -53.7(7) . . . . ?
C6 C7 C8 N2 -176.4(5) . . . . ?
C6 C7 C8 C3 58.4(6) . . . . ?
C8 N2 C9 O4 -0.9(8) . . . . ?
C8 N2 C9 C10 179.7(4) . . . . ?
C8 C3 C4 C5 53.3(6) . . . . ?
C9 N2 C8 C3 -71.6(6) . . . . ?
C9 N2 C8 C7 162.3(5) . . . . ?
C12 N3 C13 C14 -138.9(6) . . . . ?
C12 N3 C13 C18 98.2(6) . . . . ?
C13 N3 C12 O9 -1.0(9) . . . . ?
C13 N3 C12 C11 -179.9(5) . . . . ?
C13 C14 C15 C16 -54.6(7) . . . . ?
C14 C13 C18 N4 -179.8(4) . . . . ?
C14 C13 C18 C17 -54.2(6) . . . . ?
C14 C15 C16 C17 57.3(7) . . . . ?
C15 C16 C17 C18 -57.1(7) . . . . ?
C16 C17 C18 N4 -175.5(4) . . . . ?
C16 C17 C18 C13 57.6(6) . . . . ?
C18 N4 C19 O10 4.8(7) . . . . ?
C18 N4 C19 C20 -173.7(4) . . . . ?
C18 C13 C14 C15 51.4(6) . . . . ?
C19 N4 C18 C13 -75.9(6) . . . . ?
C19 N4 C18 C17 156.3(5) . . . . ?
C22 N5 C23 C24 -118.9(5) . . . . ?
C22 N5 C23 C28 118.1(5) . . . . ?
C23 N5 C22 O15 -1.8(8) . . . . ?
C23 N5 C22 C21 179.3(4) . . . . ?
C23 C24 C25 C26 -55.3(7) . . . . ?
C24 C23 C28 N6 -177.8(4) . . . . ?
C24 C23 C28 C27 -52.7(6) . . . . ?
C24 C25 C26 C27 55.8(7) . . . . ?
C25 C26 C27 C28 -54.4(7) . . . . ?
C26 C27 C28 N6 179.2(5) . . . . ?
C26 C27 C28 C23 54.4(6) . . . . ?
C28 N6 C29 O16 2.7(7) . . . . ?
C28 N6 C29 C30 -177.2(4) . . . . ?
C28 C23 C24 C25 52.9(6) . . . . ?
C29 N6 C28 C23 -73.1(6) . . . . ?
C29 N6 C28 C27 160.0(5) . . . . ?
C32 N7 C33 C34 -141.7(6) . . . . ?
C32 N7 C33 C38 95.9(6) . . . . ?
C33 N7 C32 O21 -4.4(9) . . . . ?
C33 N7 C32 C31 176.3(5) . . . . ?
C33 C34 C35 C36 -55.1(8) . . . . ?
C34 C33 C38 N8 -173.9(5) . . . . ?
C34 C33 C38 C37 -50.0(7) . . . . ?
C34 C35 C36 C37 58.0(9) . . . . ?
C35 C36 C37 C38 -57.9(9) . . . . ?
C36 C37 C38 N8 -179.8(6) . . . . ?
C36 C37 C38 C33 56.0(7) . . . . ?
C38 N8 C39 O22 -1.0(8) . . . . ?
C38 N8 C39 C40 -176.3(4) . . . . ?
C38 C33 C34 C35 49.0(7) . . . . ?
C39 N8 C38 C33 -72.5(6) . . . . ?
C39 N8 C38 C37 161.1(5) . . . . ?
C42 N9 C43 C44 -142.7(5) . . . . ?
C42 N9 C43 C48 94.5(6) . . . . ?
C43 N9 C42 O27 -3.6(9) . . . . ?
C43 N9 C42 C41 173.5(5) . . . . ?
C43 C44 C45 C46 -54.6(7) . . . . ?
C44 C43 C48 N10 -179.4(4) . . . . ?
C44 C43 C48 C47 -55.2(6) . . . . ?
C44 C45 C46 C47 55.6(8) . . . . ?
C45 C46 C47 C48 -56.6(8) . . . . ?
C46 C47 C48 N10 179.4(5) . . . . ?
C46 C47 C48 C43 55.5(7) . . . . ?
C48 N10 C49 O28 -3.3(8) . . . . ?
C48 N10 C49 C50 176.0(4) . . . . ?
C48 C43 C44 C45 53.8(7) . . . . ?
C49 N10 C48 C43 -80.1(6) . . . . ?
C49 N10 C48 C47 155.4(5) . . . . ?
C52 N11 C53 C54 160.6(5) . . . . ?
C52 N11 C53 C58 -72.3(6) . . . . ?
C53 N11 C52 O33 7.0(7) . . . . ?
C53 N11 C52 C51 -169.0(4) . . . . ?
C53 C54 C55 C56 -58.1(9) . . . . ?
C54 C53 C58 N12 70.3(6) . . . . ?
C54 C53 C58 C57 -52.5(6) . . . . ?
C54 C55 C56 C57 57.7(9) . . . . ?
C55 C56 C57 C58 -54.1(8) . . . . ?
C56 C57 C58 N12 -73.0(7) . . . . ?
C56 C57 C58 C53 50.9(7) . . . . ?
C58 N12 C59 O34 -7.9(7) . . . . ?
C58 N12 C59 C60 167.9(4) . . . . ?
C58 C53 C54 C55 56.1(7) . . . . ?
C59 N12 C58 C53 101.9(5) . . . . ?
C59 N12 C58 C57 -135.1(5) . . . . ?
C62 N13 C63 C64 156.4(5) . . . . ?
C62 N13 C63 C68 -78.2(6) . . . . ?
C63 N13 C62 O39 -4.3(7) . . . . ?
C63 N13 C62 C61 175.2(4) . . . . ?
C63 C64 C65 C66 -55.5(7) . . . . ?
C64 C63 C68 N14 65.4(5) . . . . ?
C64 C63 C68 C67 -57.2(6) . . . . ?
C64 C65 C66 C67 54.5(7) . . . . ?
C65 C66 C67 C68 -54.4(7) . . . . ?
C66 C67 C68 N14 -68.8(6) . . . . ?
C66 C67 C68 C63 54.7(6) . . . . ?
C68 N14 C69 O40 -9.2(8) . . . . ?
C68 N14 C69 C70 170.3(5) . . . . ?
C68 C63 C64 C65 58.0(6) . . . . ?
C69 N14 C68 C63 104.6(5) . . . . ?
C69 N14 C68 C67 -133.5(5) . . . . ?
C72 N15 C73 C74 165.6(4) . . . . ?
C72 N15 C73 C78 -69.6(6) . . . . ?
C73 N15 C72 O45 1.0(7) . . . . ?
C73 N15 C72 C71 179.4(4) . . . . ?
C73 C74 C75 C76 -55.9(6) . . . . ?
C74 C73 C78 N16 68.4(5) . . . . ?
C74 C73 C78 C77 -56.5(5) . . . . ?
C74 C75 C76 C77 52.7(7) . . . . ?
C75 C76 C77 C78 -51.1(7) . . . . ?
C76 C77 C78 N16 -72.9(6) . . . . ?
C76 C77 C78 C73 52.5(6) . . . . ?
C78 N16 C79 O46 -2.2(7) . . . . ?
C78 N16 C79 C80 176.3(4) . . . . ?
C78 C73 C74 C75 58.3(6) . . . . ?
C79 N16 C78 C73 100.7(5) . . . . ?
C79 N16 C78 C77 -135.0(5) . . . . ?
C82 N17 C83 C84 164.3(5) . . . . ?
C82 N17 C83 C88 -70.3(6) . . . . ?
C83 N17 C82 O51 -3.1(7) . . . . ?
C83 N17 C82 C81 178.7(4) . . . . ?
C83 C84 C85 C86 -57.7(7) . . . . ?
C84 C83 C88 N18 65.6(5) . . . . ?
C84 C83 C88 C87 -56.0(6) . . . . ?
C84 C85 C86 C87 55.7(8) . . . . ?
C85 C86 C87 C88 -54.3(7) . . . . ?
C86 C87 C88 N18 -68.6(6) . . . . ?
C86 C87 C88 C83 53.4(7) . . . . ?
C88 N18 C89 O52 -3.8(8) . . . . ?
C88 N18 C89 C90 174.9(5) . . . . ?
C88 C83 C84 C85 58.8(6) . . . . ?
C89 N18 C88 C83 89.4(6) . . . . ?
C89 N18 C88 C87 -149.4(5) . . . . ?
C92 N19 C93 C94 -153.5(5) . . . . ?
C92 N19 C93 C98 78.7(6) . . . . ?
C93 N19 C92 O57 3.9(8) . . . . ?
C93 N19 C92 C91 -177.3(4) . . . . ?
C93 C94 C95 C96 56.4(7) . . . . ?
C94 C93 C98 N20 -64.6(6) . . . . ?
C94 C93 C98 C97 58.1(6) . . . . ?
C94 C95 C96 C97 -55.3(7) . . . . ?
C95 C96 C97 C98 54.2(8) . . . . ?
C96 C97 C98 N20 71.1(7) . . . . ?
C96 C97 C98 C93 -54.3(7) . . . . ?
C98 N20 C99 O58 13.4(9) . . . . ?
C98 N20 C99 C100 -162.7(5) . . . . ?
C98 C93 C94 C95 -59.3(6) . . . . ?
C99 N20 C98 C93 -88.7(6) . . . . ?
C99 N20 C98 C97 149.3(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 886 electrons were 
found in a volume of 8568Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
20[H2O], 1[CH3CN] per Asymmetric Unit 
which account for 888 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.487 -0.330 -0.393 8464.5 789.8 '80 H2O'
2 0.230 0.218 0.114 12.6 11.8 '0.5 CH3CN'
3 0.230 0.282 0.614 12.6 12.0 '0.5 CH3CN'
4 0.270 0.718 0.114 12.6 12.0 '0.5 CH3CN'
5 0.270 0.782 0.614 12.6 12.3 '0.5 CH3CN'
6 0.730 0.218 0.386 12.6 11.8 '0.5 CH3CN'
7 0.730 0.282 0.886 12.6 12.1 '0.5 CH3CN'
8 0.770 0.718 0.386 12.6 12.0 '0.5 CH3CN'
9 0.770 0.782 0.886 12.6 12.2 '0.5 CH3CN'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.744
_vrf_PLAT420_hbf231123dy_auto    
;
PROBLEM: D-H Bond Without Acceptor  O61      --H61A      .     Please Check  
RESPONSE: Free solvents acting as the acceptors have been squeezed
;
_vrf_PLAT910_hbf231123dy_auto    
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.27 Note  
                0  2  0,   2  0  0,   2  1  0,   2  2  0,   2  3  0,   4  0  0, 
                4  1  0,   4  2  0,   0  2  1,   1  1  1,   1  2  1,   1  3  1, 
                2  1  1,   2  2  1,   2  3  1,   3  1  1,   3  2  1,   3  3  1, 
                4  1  1,   4  2  1,   5  1  1,   0  0  2,   0  2  2,   1  0  2, 
                   (   35 More NOT listed: see .ckf listing file)      
RESPONSE: This is caused by the parameter settings of the instrument 
;
####################################################################### 
# 
# 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_hbf231215gd_auto
_database_code_depnum_ccdc_archive 'CCDC 2537667'
loop_
_audit_author_name
_audit_author_address
'Kai Wang'
;Guilin University of Technology
China
;
_audit_update_record             
;
2026-03-14 deposited with the CCDC.	2026-06-04 downloaded from the CCDC.
;
_audit_creation_date             2026-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        gd
_chemical_formula_moiety         'C200 H252 Gd12 N40 Na4 O126, 2(H2 O), 37[H2O]'
_chemical_formula_sum            'C200 H330 Gd12 N40 Na4 O165'
_chemical_formula_weight         7913.98
_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'
Na Na 0.0362 0.0249 '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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   34.7514(6)
_cell_length_b                   24.0954(5)
_cell_length_c                   35.7122(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     29903.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25031
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.2610
_cell_measurement_theta_min      3.5070
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             15768
_exptl_crystal_preparation       1
_exptl_crystal_recrystallization_method 1
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            82744
_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         25.350
_diffrn_reflns_theta_min         3.257
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_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    -94.00 -43.00   1.00  147.35    --  -17.69 178.00 120.00   51
  2  ω    -84.00 -34.00   1.00  147.35    --  -17.69 -38.00 120.00   50
  3  ω    -94.00 -34.00   1.00  147.35    --  -17.69 178.00 -60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083924000
_diffrn_orient_matrix_UB_12      -0.0045034000
_diffrn_orient_matrix_UB_13      -0.0178524000
_diffrn_orient_matrix_UB_21      -0.0153093000
_diffrn_orient_matrix_UB_22      -0.0147926000
_diffrn_orient_matrix_UB_23      0.0085140000
_diffrn_orient_matrix_UB_31      -0.0105384000
_diffrn_orient_matrix_UB_32      0.0250783000
_diffrn_orient_matrix_UB_33      0.0018209000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20533
_reflns_number_total             27310
_reflns_odcompleteness_completeness 99.71
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.203
_refine_diff_density_min         -2.804
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1736
_refine_ls_number_reflns         27310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.039
_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)+(0.0299P)²+56.2159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1055
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H7,H15} of O64, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  {H61a,H61b} of O61, {H63a,H63b} of O63, {H62a,H62b} of O62, {H64a,H64b} of O64
2.a Riding coordinates:
 O63(H63a,H63b), O64(H64a,H64b)
2.b Rotating group:
 O61(H61a,H61b)
2.c Ternary CH refined with riding coordinates:
 C3(H3a), C8(H8a), C13(H13a), C18(H18a), C23(H23), C28(H28), C33(H33),
 C38(H38), C43(H43), C48(H48), C53(H53), C58(H58), C63(H63), C68(H68), C73(H73),
  C78(H78), C83(H83), C88(H88), C93(H93), C98(H98)
2.d Secondary CH2 refined with riding coordinates:
 O62(H62a,H62b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C7(H7a,H7b), C14(H14a,
 H14b), C15(H15a,H15b), C16(H16a,H16b), C17(H17a,H17b), C24(H24a,H24b),
 C25(H25a,H25b), C26(H26a,H26b), C27(H27a,H27b), C34(H34a,H34b), C35(H35a,H35b),
  C36(H36a,H36b), C37(H37a,H37b), C44(H44a,H44b), C45(H45a,H45b), C46(H46a,
 H46b), C47(H47a,H47b), C54(H54a,H54b), C55(H55a,H55b), C56(H56a,H56b),
 C57(H57a,H57b), C101(H10a,H10b), C65(H65a,H65b), C66(H66a,H66b), C67(H67a,
 H67b), C74(H74a,H74b), C75(H75a,H75b), C76(H76a,H76b), C77(H77a,H77b),
 C84(H84a,H84b), C85(H85a,H85b), C86(H86a,H86b), C87(H87a,H87b), C94(H94a,H94b),
  C95(H95a,H95b), C96(H96a,H96b), C97(H97a,H97b)
2.e Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N8(H8), N9(H9), N11(H11),
 N12(H12), N13(H13), N14(H14), N16(H16), N17(H17), N18(H18), N19(H19), N20(H20),
  N62(H62)
;
_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
Gd1 Gd 0.51212(2) 0.61962(2) 0.65709(2) 0.02325(8) Uani 1 1 d . . . . .
Gd2 Gd 0.38586(2) 0.71162(2) 0.50196(2) 0.02293(8) Uani 1 1 d . . . . .
Gd3 Gd 0.33350(2) 0.48127(2) 0.38537(2) 0.02726(8) Uani 1 1 d . . . . .
Gd4 Gd 0.43619(2) 0.25875(2) 0.49410(2) 0.02564(8) Uani 1 1 d . . . . .
Gd5 Gd 0.52429(2) 0.35523(2) 0.64190(2) 0.02370(8) Uani 1 1 d . . . . .
Gd6 Gd 0.38069(2) 0.47884(2) 0.57763(2) 0.02262(8) Uani 1 1 d . . . . .
Na1 Na 0.56023(8) 0.51637(12) 0.58410(7) 0.0390(7) Uani 1 1 d . . . . .
Na2 Na 0.52535(9) 0.59764(13) 0.51312(10) 0.0586(9) Uani 1 1 d . . . . .
O1 O 0.43429(16) 0.7522(2) 0.70568(15) 0.0556(15) Uani 1 1 d . . . . .
O2 O 0.45749(13) 0.66922(19) 0.68829(12) 0.0373(12) Uani 1 1 d . . . . .
O3 O 0.50287(13) 0.71764(18) 0.63785(12) 0.0322(11) Uani 1 1 d . . . . .
O4 O 0.52754(12) 0.78383(19) 0.55442(12) 0.0350(11) Uani 1 1 d . . . . .
O5 O 0.50113(12) 0.69715(19) 0.51653(12) 0.0322(11) Uani 1 1 d . . . . .
O6 O 0.44201(12) 0.71052(19) 0.54033(11) 0.0307(11) Uani 1 1 d . . . . .
O7 O 0.26497(13) 0.7343(2) 0.46267(12) 0.0427(13) Uani 1 1 d . . . . .
O8 O 0.31728(12) 0.71384(19) 0.49649(11) 0.0337(11) Uani 1 1 d . . . . .
O9 O 0.36233(13) 0.7298(2) 0.43950(12) 0.0429(13) Uani 1 1 d . . . . .
O10 O 0.41265(12) 0.68131(18) 0.36640(12) 0.0310(11) Uani 1 1 d . . . . .
O11 O 0.43265(12) 0.58093(18) 0.39185(11) 0.0283(10) Uani 1 1 d . . . . .
O12 O 0.37116(13) 0.55991(19) 0.40201(12) 0.0370(11) Uani 1 1 d . . . . .
O13 O 0.25807(18) 0.3360(2) 0.40335(16) 0.0688(18) Uani 1 1 d . . . . .
O14 O 0.28285(15) 0.4203(2) 0.40366(17) 0.0685(19) Uani 1 1 d . . . . .
O15 O 0.33412(15) 0.3930(2) 0.35309(13) 0.0488(14) Uani 1 1 d . . . . .
O16 O 0.42764(12) 0.33271(19) 0.34650(12) 0.0324(11) Uani 1 1 d . . . . .
O17 O 0.46086(12) 0.37501(18) 0.40682(11) 0.0297(10) Uani 1 1 d . . . . .
O18 O 0.42498(12) 0.32101(18) 0.44389(12) 0.0321(11) Uani 1 1 d . . . . .
O19 O 0.41876(18) 0.1333(3) 0.5845(2) 0.093(2) Uani 1 1 d . . . . .
O20 O 0.41145(14) 0.2043(2) 0.54461(13) 0.0429(13) Uani 1 1 d . . . . .
O21 O 0.48324(14) 0.1950(2) 0.52373(14) 0.0457(13) Uani 1 1 d . . . . .
O22 O 0.57448(13) 0.22081(18) 0.52788(12) 0.0360(11) Uani 1 1 d . . . . .
O23 O 0.56723(12) 0.32946(18) 0.53979(11) 0.0299(10) Uani 1 1 d . . . . .
O24 O 0.52214(12) 0.3133(2) 0.58303(11) 0.0336(11) Uani 1 1 d . . . . .
O25 O 0.51351(15) 0.3514(2) 0.76551(12) 0.0511(14) Uani 1 1 d . . . . .
O26 O 0.49907(14) 0.3534(2) 0.70449(12) 0.0419(13) Uani 1 1 d . . . . .
O27 O 0.56745(13) 0.3936(2) 0.68844(11) 0.0389(12) Uani 1 1 d . . . . .
O28 O 0.65071(13) 0.4875(2) 0.67749(12) 0.0393(12) Uani 1 1 d . . . . .
O29 O 0.60081(12) 0.54065(18) 0.63557(11) 0.0296(10) Uani 1 1 d . . . . .
O30 O 0.56346(12) 0.55833(19) 0.68525(11) 0.0309(11) Uani 1 1 d . . . . .
O31 O 0.45820(12) 0.61287(18) 0.61731(12) 0.0327(11) Uani 1 1 d . . . . .
O32 O 0.43647(11) 0.53554(19) 0.58960(11) 0.0284(10) Uani 1 1 d . . . . .
O33 O 0.36426(12) 0.57080(18) 0.60075(11) 0.0294(10) Uani 1 1 d . . . . .
O34 O 0.36134(12) 0.69140(19) 0.56356(11) 0.0312(10) Uani 1 1 d . . . . .
O35 O 0.37751(13) 0.79375(19) 0.53935(12) 0.0384(12) Uani 1 1 d . . . . .
O36 O 0.35847(16) 0.8284(2) 0.59469(13) 0.0501(14) Uani 1 1 d . . . . .
O37 O 0.37235(13) 0.61864(18) 0.49913(12) 0.0323(11) Uani 1 1 d . . . . .
O38 O 0.39284(12) 0.53943(18) 0.52422(11) 0.0293(10) Uani 1 1 d . . . . .
O39 O 0.32209(12) 0.51428(18) 0.54574(11) 0.0311(11) Uani 1 1 d . . . . .
O40 O 0.29967(14) 0.51824(19) 0.44194(12) 0.0384(12) Uani 1 1 d . . . . .
O41 O 0.23599(17) 0.6007(3) 0.39052(15) 0.0715(19) Uani 1 1 d . . . . .
O42 O 0.28969(13) 0.5563(2) 0.37303(12) 0.0435(13) Uani 1 1 d . . . . .
O43 O 0.36147(14) 0.4357(2) 0.43362(12) 0.0447(13) Uani 1 1 d . . . . .
O44 O 0.41151(14) 0.4417(2) 0.47224(13) 0.0414(12) Uani 1 1 d . . . . .
O45 O 0.36195(11) 0.41593(17) 0.53058(10) 0.0242(10) Uani 1 1 d . . . . .
O46 O 0.37346(12) 0.29335(19) 0.50702(12) 0.0317(11) Uani 1 1 d . . . . .
O47 O 0.38673(12) 0.21036(19) 0.46070(12) 0.0342(11) Uani 1 1 d . . . . .
O48 O 0.32328(13) 0.1927(2) 0.45704(13) 0.0467(13) Uani 1 1 d . . . . .
O49 O 0.44348(12) 0.33125(18) 0.53618(11) 0.0279(10) Uani 1 1 d . . . . .
O50 O 0.43772(12) 0.41917(19) 0.55577(12) 0.0328(11) Uani 1 1 d . . . . .
O51 O 0.38767(13) 0.39031(19) 0.60695(11) 0.0359(11) Uani 1 1 d . . . . .
O52 O 0.45974(13) 0.32195(19) 0.64095(11) 0.0332(11) Uani 1 1 d . . . . .
O53 O 0.52007(13) 0.25764(19) 0.65819(12) 0.0349(11) Uani 1 1 d . . . . .
O54 O 0.48005(16) 0.1895(3) 0.6732(2) 0.084(2) Uani 1 1 d . . . . .
O55 O 0.49078(12) 0.43682(18) 0.63988(11) 0.0297(10) Uani 1 1 d . . . . .
O56 O 0.51126(12) 0.52412(17) 0.63205(11) 0.0261(10) Uani 1 1 d . . . . .
O57 O 0.47439(13) 0.55527(19) 0.69386(12) 0.0352(11) Uani 1 1 d . . . . .
O58 O 0.39068(13) 0.48950(19) 0.64636(11) 0.0356(12) Uani 1 1 d . . . . .
O59 O 0.32537(13) 0.4550(2) 0.61455(12) 0.0412(12) Uani 1 1 d . . . . .
O60 O 0.30663(19) 0.4183(3) 0.66936(17) 0.095(3) Uani 1 1 d . . . . .
O61 O 0.52892(15) 0.6529(2) 0.71955(13) 0.0511(14) Uani 1 1 d . . . . .
H61A H 0.555128 0.645703 0.726339 0.077 Uiso 1 1 d R U . . .
H61B H 0.515857 0.633730 0.739442 0.077 Uiso 1 1 d R U . . .
O62 O 0.50579(15) 0.5197(2) 0.54772(13) 0.0557(15) Uani 1 1 d . . . . .
H62A H 0.482658 0.526462 0.562223 0.084 Uiso 1 1 calc R U . . .
H62B H 0.502604 0.486875 0.532307 0.084 Uiso 1 1 calc R U . . .
O63 O 0.46400(16) 0.5736(2) 0.48499(16) 0.0677(18) Uani 1 1 d . . . . .
H63A H 0.443482 0.554558 0.496760 0.102 Uiso 1 1 d R U . . .
H63B H 0.453345 0.592053 0.464375 0.102 Uiso 1 1 d R U . . .
O64 O 0.27017(14) 0.2173(2) 0.39299(13) 0.0497(14) Uani 1 1 d . . . . .
H64A H 0.271897 0.186840 0.381022 0.075 Uiso 1 1 d R U . . .
H64B H 0.279447 0.210031 0.414463 0.075 Uiso 1 1 d R U . . .
H7 H 0.478(2) 0.110(3) 0.587(2) 0.060 Uiso 1 1 d . U . . .
H15 H 0.312(2) 0.398(3) 0.469(2) 0.060 Uiso 1 1 d . U . . .
N1 N 0.48041(16) 0.8023(2) 0.65577(14) 0.0316(13) Uani 1 1 d . . . . .
H1 H 0.464467 0.818802 0.670456 0.038 Uiso 1 1 calc R U . . .
N2 N 0.46825(15) 0.8036(2) 0.57550(14) 0.0305(13) Uani 1 1 d . . . . .
H2 H 0.444340 0.794383 0.575621 0.037 Uiso 1 1 calc R U . . .
N3 N 0.31291(16) 0.7477(2) 0.40045(14) 0.0353(14) Uani 1 1 d . . . . .
H3 H 0.288385 0.751422 0.398378 0.042 Uiso 1 1 calc R U . . .
N4 N 0.35034(15) 0.6549(2) 0.36415(14) 0.0321(13) Uani 1 1 d . . . . .
H4 H 0.333443 0.630775 0.370803 0.039 Uiso 1 1 calc R U . . .
N5 N 0.31702(16) 0.3024(3) 0.35666(14) 0.0369(14) Uani 1 1 d . . . . .
H5 H 0.301932 0.278210 0.366612 0.044 Uiso 1 1 calc R U . . .
N6 N 0.39329(15) 0.2725(2) 0.38112(14) 0.0334(14) Uani 1 1 d . . . . .
H6 H 0.386863 0.261677 0.403192 0.040 Uiso 1 1 calc R U . . .
N7 N 0.4943(2) 0.1267(3) 0.5674(2) 0.0543(19) Uani 1 1 d . . . . .
N8 N 0.55001(16) 0.2061(2) 0.58525(15) 0.0388(15) Uani 1 1 d . . . . .
H8 H 0.538336 0.220311 0.604199 0.047 Uiso 1 1 calc R U . . .
N9 N 0.58697(17) 0.3829(2) 0.74851(14) 0.0412(15) Uani 1 1 d . . . . .
H9 H 0.579315 0.374574 0.770711 0.049 Uiso 1 1 calc R U . . .
N11 N 0.38541(15) 0.6327(2) 0.64293(14) 0.0304(13) Uani 1 1 d . . . . .
H11 H 0.404707 0.651093 0.651505 0.036 Uiso 1 1 calc R U . . .
N12 N 0.33790(16) 0.7254(3) 0.61777(14) 0.0365(14) Uani 1 1 d . . . . .
H12 H 0.337059 0.753737 0.632344 0.044 Uiso 1 1 calc R U . . .
N13 N 0.29921(14) 0.5938(2) 0.52073(14) 0.0312(13) Uani 1 1 d . . . . .
H13 H 0.304853 0.624817 0.510201 0.037 Uiso 1 1 calc R U . . .
N14 N 0.24538(15) 0.5630(2) 0.46148(14) 0.0338(13) Uani 1 1 d . . . . .
H14 H 0.228725 0.587727 0.455216 0.041 Uiso 1 1 calc R U . . .
N15 N 0.31672(17) 0.3961(3) 0.48808(14) 0.0301(14) Uani 1 1 d . . . . .
N16 N 0.30948(14) 0.2790(2) 0.50679(13) 0.0287(13) Uani 1 1 d . . . . .
H16 H 0.290381 0.260601 0.497830 0.034 Uiso 1 1 calc R U . . .
N17 N 0.39206(14) 0.3004(2) 0.59325(13) 0.0268(12) Uani 1 1 d . . . . .
H17 H 0.401564 0.275198 0.578905 0.032 Uiso 1 1 calc R U . . .
N18 N 0.41906(16) 0.2579(3) 0.66480(15) 0.0405(15) Uani 1 1 d . . . . .
H18 H 0.416915 0.224632 0.673214 0.049 Uiso 1 1 calc R U . . .
N19 N 0.45169(15) 0.4686(2) 0.70237(13) 0.0313(13) Uani 1 1 d . . . . .
H19 H 0.451690 0.434832 0.694615 0.038 Uiso 1 1 calc R U . . .
N20 N 0.36532(18) 0.4755(3) 0.70363(14) 0.0441(16) Uani 1 1 d . . . . .
H20 H 0.348854 0.456065 0.715912 0.053 Uiso 1 1 calc R U . . .
N62 N 0.61124(16) 0.4930(2) 0.72745(13) 0.0319(13) Uani 1 1 d . . . . .
H62 H 0.590352 0.506792 0.736368 0.038 Uiso 1 1 calc R U . . .
C1 C 0.45528(19) 0.7213(3) 0.68677(18) 0.0314(16) Uani 1 1 d . . . . .
C2 C 0.48206(18) 0.7476(3) 0.65777(17) 0.0286(15) Uani 1 1 d . . . . .
C3 C 0.50327(19) 0.8373(3) 0.63081(17) 0.0289(15) Uani 1 1 d . . . . .
H3A H 0.525998 0.816333 0.622836 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5166(2) 0.8901(3) 0.6503(2) 0.0435(19) Uani 1 1 d . . . . .
H4A H 0.534864 0.909353 0.634338 0.052 Uiso 1 1 calc R U . . .
H4B H 0.529814 0.880364 0.673350 0.052 Uiso 1 1 calc R U . . .
C5 C 0.4832(3) 0.9290(3) 0.6594(2) 0.060(3) Uani 1 1 d . . . . .
H5A H 0.467082 0.911940 0.678292 0.072 Uiso 1 1 calc R U . . .
H5B H 0.493328 0.963309 0.669640 0.072 Uiso 1 1 calc R U . . .
C6 C 0.4589(3) 0.9421(3) 0.6250(2) 0.056(2) Uani 1 1 d . . . . .
H6A H 0.473851 0.964479 0.607692 0.068 Uiso 1 1 calc R U . . .
H6B H 0.436549 0.963414 0.632475 0.068 Uiso 1 1 calc R U . . .
C7 C 0.4460(2) 0.8890(3) 0.6054(2) 0.050(2) Uani 1 1 d . . . . .
H7A H 0.428435 0.868768 0.621608 0.059 Uiso 1 1 calc R U . . .
H7B H 0.432293 0.898342 0.582608 0.059 Uiso 1 1 calc R U . . .
C8 C 0.47998(19) 0.8528(3) 0.59614(17) 0.0316(16) Uani 1 1 d . . . . .
H8A H 0.496913 0.874358 0.579710 0.038 Uiso 1 1 calc R U . . .
C9 C 0.49252(18) 0.7728(3) 0.55678(16) 0.0279(15) Uani 1 1 d . . . . .
C10 C 0.47659(18) 0.7224(3) 0.53570(16) 0.0276(15) Uani 1 1 d . . . . .
C11 C 0.30019(18) 0.7275(3) 0.46681(17) 0.0288(15) Uani 1 1 d . . . . .
C12 C 0.32765(18) 0.7355(3) 0.43333(17) 0.0296(15) Uani 1 1 d . . . . .
C13 C 0.3373(2) 0.7554(3) 0.36698(17) 0.0369(18) Uani 1 1 d . . . . .
H13A H 0.363628 0.762910 0.375432 0.044 Uiso 1 1 calc R U . . .
C14 C 0.3237(2) 0.8052(3) 0.3436(2) 0.055(2) Uani 1 1 d . . . . .
H14A H 0.319533 0.836700 0.360028 0.067 Uiso 1 1 calc R U . . .
H14B H 0.343741 0.815255 0.325905 0.067 Uiso 1 1 calc R U . . .
C15 C 0.2868(3) 0.7928(4) 0.3223(2) 0.064(3) Uani 1 1 d . . . . .
H15A H 0.265921 0.788528 0.340101 0.077 Uiso 1 1 calc R U . . .
H15B H 0.280738 0.824122 0.306300 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2897(2) 0.7412(4) 0.2988(2) 0.064(3) Uani 1 1 d . . . . .
H16A H 0.308978 0.746360 0.279414 0.076 Uiso 1 1 calc R U . . .
H16B H 0.265220 0.733954 0.286704 0.076 Uiso 1 1 calc R U . . .
C17 C 0.3007(2) 0.6922(4) 0.32323(19) 0.049(2) Uani 1 1 d . . . . .
H17A H 0.280557 0.685356 0.341457 0.058 Uiso 1 1 calc R U . . .
H17B H 0.303470 0.659202 0.307884 0.058 Uiso 1 1 calc R U . . .
C18 C 0.33812(19) 0.7040(3) 0.34321(17) 0.0353(17) Uani 1 1 d . . . . .
H18A H 0.357537 0.710296 0.323756 0.042 Uiso 1 1 calc R U . . .
C19 C 0.38671(17) 0.6469(3) 0.37300(17) 0.0268(15) Uani 1 1 d . . . . .
C20 C 0.39733(19) 0.5907(3) 0.39081(15) 0.0257(14) Uani 1 1 d . . . . .
C21 C 0.2817(2) 0.3704(4) 0.39385(19) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.3129(2) 0.3547(3) 0.36563(18) 0.0387(18) Uani 1 1 d . . . . .
C23 C 0.34657(19) 0.2835(3) 0.33021(17) 0.0347(17) Uani 1 1 d . . . . .
H23 H 0.360180 0.316326 0.320828 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3282(2) 0.2542(3) 0.29690(19) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.307545 0.277175 0.287229 0.061 Uiso 1 1 calc R U . . .
H24B H 0.347300 0.250282 0.277253 0.061 Uiso 1 1 calc R U . . .
C25 C 0.3123(2) 0.1974(3) 0.3065(2) 0.056(2) Uani 1 1 d . . . . .
H25A H 0.302685 0.179806 0.283967 0.067 Uiso 1 1 calc R U . . .
H25B H 0.290950 0.201478 0.323815 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3431(2) 0.1609(3) 0.3242(2) 0.062(2) Uani 1 1 d . . . . .
H26A H 0.331839 0.125631 0.331420 0.074 Uiso 1 1 calc R U . . .
H26B H 0.363160 0.153520 0.305939 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3606(2) 0.1887(3) 0.35835(19) 0.0422(19) Uani 1 1 d . . . . .
H27A H 0.341170 0.192322 0.377720 0.051 Uiso 1 1 calc R U . . .
H27B H 0.381278 0.165855 0.368110 0.051 Uiso 1 1 calc R U . . .
C28 C 0.37598(19) 0.2453(3) 0.34818(18) 0.0356(17) Uani 1 1 d . . . . .
H28 H 0.396631 0.239723 0.329876 0.043 Uiso 1 1 calc R U . . .
C29 C 0.41851(17) 0.3134(3) 0.37742(17) 0.0249(14) Uani 1 1 d . . . . .
C30 C 0.43621(18) 0.3382(3) 0.41278(17) 0.0266(15) Uani 1 1 d . . . . .
C31 C 0.4296(2) 0.1659(3) 0.5609(2) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.4721(2) 0.1635(3) 0.5493(2) 0.0448(19) Uani 1 1 d . . . . .
C33 C 0.5353(2) 0.1152(3) 0.5603(2) 0.054(2) Uani 1 1 d . . . . .
H33 H 0.541203 0.126191 0.534477 0.065 Uiso 1 1 calc R U . . .
C34 C 0.5434(3) 0.0529(4) 0.5642(4) 0.090(4) Uani 1 1 d . . . . .
H34A H 0.523393 0.032418 0.551291 0.108 Uiso 1 1 calc R U . . .
H34B H 0.567697 0.044446 0.552180 0.108 Uiso 1 1 calc R U . . .
C35 C 0.5450(4) 0.0338(4) 0.6044(4) 0.115(5) Uani 1 1 d . . . . .
H35A H 0.519444 0.035900 0.615122 0.138 Uiso 1 1 calc R U . . .
H35B H 0.553068 -0.004763 0.604978 0.138 Uiso 1 1 calc R U . . .
C36 C 0.5718(4) 0.0671(5) 0.6276(4) 0.114(5) Uani 1 1 d . . . . .
H36A H 0.597880 0.062701 0.618320 0.137 Uiso 1 1 calc R U . . .
H36B H 0.571126 0.053921 0.653263 0.137 Uiso 1 1 calc R U . . .
C37 C 0.5609(3) 0.1275(4) 0.6266(2) 0.079(3) Uani 1 1 d . . . . .
H37A H 0.579125 0.148966 0.641117 0.095 Uiso 1 1 calc R U . . .
H37B H 0.535555 0.132354 0.637536 0.095 Uiso 1 1 calc R U . . .
C38 C 0.5606(2) 0.1482(3) 0.5860(2) 0.048(2) Uani 1 1 d . . . . .
H38 H 0.586978 0.145324 0.576495 0.057 Uiso 1 1 calc R U . . .
C39 C 0.55784(18) 0.2373(3) 0.55636(17) 0.0310(16) Uani 1 1 d . . . . .
C40 C 0.54809(18) 0.2990(3) 0.56050(16) 0.0275(15) Uani 1 1 d . . . . .
C41 C 0.5207(2) 0.3601(3) 0.73234(17) 0.0337(16) Uani 1 1 d . . . . .
C42 C 0.5611(2) 0.3815(3) 0.72175(18) 0.0357(17) Uani 1 1 d . . . . .
C43 C 0.62763(19) 0.3972(3) 0.74411(17) 0.0361(17) Uani 1 1 d . . . . .
H43 H 0.635001 0.389577 0.718122 0.043 Uiso 1 1 calc R U . . .
C44 C 0.6517(2) 0.3597(4) 0.76960(19) 0.052(2) Uani 1 1 d . . . . .
H44A H 0.644629 0.321274 0.765332 0.063 Uiso 1 1 calc R U . . .
H44B H 0.678716 0.363917 0.763436 0.063 Uiso 1 1 calc R U . . .
C45 C 0.6455(3) 0.3740(4) 0.8107(2) 0.065(3) Uani 1 1 d . . . . .
H45A H 0.619216 0.365244 0.817756 0.078 Uiso 1 1 calc R U . . .
H45B H 0.662579 0.351799 0.826086 0.078 Uiso 1 1 calc R U . . .
C46 C 0.6531(3) 0.4349(4) 0.8179(2) 0.065(3) Uani 1 1 d . . . . .
H46A H 0.679983 0.442977 0.813097 0.078 Uiso 1 1 calc R U . . .
H46B H 0.647854 0.443311 0.843999 0.078 Uiso 1 1 calc R U . . .
C47 C 0.6275(2) 0.4719(3) 0.79259(18) 0.051(2) Uani 1 1 d . . . . .
H47A H 0.600629 0.465574 0.798435 0.062 Uiso 1 1 calc R U . . .
H47B H 0.633269 0.510665 0.797207 0.062 Uiso 1 1 calc R U . . .
C48 C 0.6349(2) 0.4583(3) 0.75180(17) 0.0384(18) Uani 1 1 d . . . . .
H48 H 0.662024 0.466172 0.746344 0.046 Uiso 1 1 calc R U . . .
C49 C 0.62033(19) 0.5039(3) 0.69282(16) 0.0279(15) Uani 1 1 d . . . . .
C50 C 0.59167(18) 0.5383(3) 0.66938(17) 0.0264(14) Uani 1 1 d . . . . .
C51 C 0.43248(19) 0.5811(3) 0.60687(16) 0.0281(15) Uani 1 1 d . . . . .
C52 C 0.39087(18) 0.5955(3) 0.61594(16) 0.0251(14) Uani 1 1 d . . . . .
C53 C 0.34676(18) 0.6429(3) 0.65829(16) 0.0315(16) Uani 1 1 d . . . . .
H53 H 0.335058 0.606503 0.662921 0.038 Uiso 1 1 calc R U . . .
C54 C 0.3496(2) 0.6720(4) 0.69566(19) 0.056(2) Uani 1 1 d . . . . .
H54A H 0.365676 0.650459 0.712482 0.067 Uiso 1 1 calc R U . . .
H54B H 0.361460 0.708111 0.692337 0.067 Uiso 1 1 calc R U . . .
C55 C 0.3101(3) 0.6788(5) 0.7124(2) 0.079(3) Uani 1 1 d . . . . .
H55A H 0.312149 0.698110 0.736170 0.095 Uiso 1 1 calc R U . . .
H55B H 0.299013 0.642539 0.717139 0.095 Uiso 1 1 calc R U . . .
C56 C 0.2836(3) 0.7115(4) 0.6863(3) 0.075(3) Uani 1 1 d . . . . .
H56A H 0.258001 0.713187 0.697036 0.090 Uiso 1 1 calc R U . . .
H56B H 0.293145 0.749108 0.683746 0.090 Uiso 1 1 calc R U . . .
C57 C 0.2818(2) 0.6845(4) 0.6485(2) 0.059(2) Uani 1 1 d . . . . .
H57A H 0.267051 0.708176 0.631840 0.071 Uiso 1 1 calc R U . . .
H57B H 0.268056 0.649604 0.650797 0.071 Uiso 1 1 calc R U . . .
C58 C 0.32067(18) 0.6734(3) 0.63095(18) 0.0351(17) Uani 1 1 d . . . . .
H58 H 0.316700 0.649371 0.609159 0.042 Uiso 1 1 calc R U . . .
C59 C 0.35463(18) 0.7311(3) 0.58487(17) 0.0304(15) Uani 1 1 d . . . . .
C60 C 0.36395(18) 0.7913(3) 0.57228(19) 0.0329(16) Uani 1 1 d . . . . .
C61 C 0.36783(19) 0.5736(3) 0.51640(16) 0.0280(15) Uani 1 1 d . . . . .
C62 C 0.32686(18) 0.5588(3) 0.52897(16) 0.0276(15) Uani 1 1 d . . . . .
C63 C 0.25896(19) 0.5810(3) 0.52909(18) 0.0325(16) Uani 1 1 d . . . . .
H63 H 0.258190 0.562521 0.553514 0.039 Uiso 1 1 calc R U . . .
C101 C 0.23442(19) 0.6331(3) 0.5318(2) 0.0396(18) Uani 1 1 d . . . . .
H10A H 0.234906 0.652810 0.508132 0.048 Uiso 1 1 calc R U . . .
H10B H 0.244689 0.657473 0.550989 0.048 Uiso 1 1 calc R U . . .
C65 C 0.1930(2) 0.6170(4) 0.5416(2) 0.053(2) Uani 1 1 d . . . . .
H65A H 0.192428 0.600563 0.566343 0.064 Uiso 1 1 calc R U . . .
H65B H 0.177150 0.650180 0.542095 0.064 Uiso 1 1 calc R U . . .
C66 C 0.1764(2) 0.5763(4) 0.5135(2) 0.058(2) Uani 1 1 d . . . . .
H66A H 0.151005 0.564746 0.521794 0.069 Uiso 1 1 calc R U . . .
H66B H 0.173551 0.594500 0.489454 0.069 Uiso 1 1 calc R U . . .
C67 C 0.2017(2) 0.5257(3) 0.5091(2) 0.0452(19) Uani 1 1 d . . . . .
H67A H 0.191313 0.502463 0.489331 0.054 Uiso 1 1 calc R U . . .
H67B H 0.201150 0.504446 0.532132 0.054 Uiso 1 1 calc R U . . .
C68 C 0.24323(19) 0.5400(3) 0.49973(17) 0.0344(16) Uani 1 1 d . . . . .
H68 H 0.258603 0.505882 0.500703 0.041 Uiso 1 1 calc R U . . .
C69 C 0.27119(19) 0.5482(3) 0.43626(17) 0.0299(15) Uani 1 1 d . . . . .
C70 C 0.2641(2) 0.5719(3) 0.39634(19) 0.0413(18) Uani 1 1 d . . . . .
C71 C 0.3780(2) 0.4329(3) 0.46547(17) 0.0284(15) Uani 1 1 d . . . . .
C72 C 0.35114(17) 0.4140(2) 0.49753(15) 0.0219(13) Uani 1 1 d . . . . .
C73 C 0.28870(17) 0.3763(3) 0.51600(16) 0.0253(14) Uani 1 1 d . . . . .
H73 H 0.287396 0.404671 0.535644 0.030 Uiso 1 1 calc R U . . .
C74 C 0.24881(19) 0.3720(3) 0.49913(18) 0.0376(17) Uani 1 1 d . . . . .
H74A H 0.248800 0.344832 0.479088 0.045 Uiso 1 1 calc R U . . .
H74B H 0.241211 0.407554 0.488754 0.045 Uiso 1 1 calc R U . . .
C75 C 0.22054(19) 0.3546(3) 0.5296(2) 0.048(2) Uani 1 1 d . . . . .
H75A H 0.218383 0.384216 0.547843 0.058 Uiso 1 1 calc R U . . .
H75B H 0.195358 0.349106 0.518451 0.058 Uiso 1 1 calc R U . . .
C76 C 0.23263(19) 0.3016(3) 0.5494(2) 0.0431(19) Uani 1 1 d . . . . .
H76A H 0.215323 0.294756 0.570196 0.052 Uiso 1 1 calc R U . . .
H76B H 0.230516 0.270691 0.532154 0.052 Uiso 1 1 calc R U . . .
C77 C 0.27314(17) 0.3050(3) 0.56375(18) 0.0354(17) Uani 1 1 d . . . . .
H77A H 0.280643 0.268826 0.573149 0.043 Uiso 1 1 calc R U . . .
H77B H 0.273894 0.330818 0.584580 0.043 Uiso 1 1 calc R U . . .
C78 C 0.30225(17) 0.3235(3) 0.53444(16) 0.0266(14) Uani 1 1 d . . . . .
H78 H 0.326550 0.331433 0.547286 0.032 Uiso 1 1 calc R U . . .
C79 C 0.34465(18) 0.2670(3) 0.49565(15) 0.0261(15) Uani 1 1 d . . . . .
C80 C 0.35133(18) 0.2183(3) 0.46881(17) 0.0313(16) Uani 1 1 d . . . . .
C81 C 0.43048(18) 0.3685(3) 0.55701(16) 0.0265(15) Uani 1 1 d . . . . .
C82 C 0.40158(18) 0.3523(3) 0.58812(16) 0.0252(14) Uani 1 1 d . . . . .
C83 C 0.36523(19) 0.2845(3) 0.62334(17) 0.0337(17) Uani 1 1 d . . . . .
H83 H 0.343248 0.309889 0.622073 0.040 Uiso 1 1 calc R U . . .
C84 C 0.3500(2) 0.2268(3) 0.6181(2) 0.048(2) Uani 1 1 d . . . . .
H84A H 0.371028 0.200452 0.619324 0.057 Uiso 1 1 calc R U . . .
H84B H 0.338058 0.223703 0.593647 0.057 Uiso 1 1 calc R U . . .
C85 C 0.3204(2) 0.2133(4) 0.6485(2) 0.062(3) Uani 1 1 d . . . . .
H85A H 0.298623 0.238342 0.646368 0.074 Uiso 1 1 calc R U . . .
H85B H 0.311097 0.175707 0.645211 0.074 Uiso 1 1 calc R U . . .
C86 C 0.3383(2) 0.2192(4) 0.6869(2) 0.072(3) Uani 1 1 d . . . . .
H86A H 0.358314 0.191506 0.689842 0.087 Uiso 1 1 calc R U . . .
H86B H 0.318855 0.212479 0.705829 0.087 Uiso 1 1 calc R U . . .
C87 C 0.3555(2) 0.2769(4) 0.6927(2) 0.061(3) Uani 1 1 d . . . . .
H87A H 0.368437 0.278035 0.716715 0.074 Uiso 1 1 calc R U . . .
H87B H 0.334918 0.304048 0.693129 0.074 Uiso 1 1 calc R U . . .
C88 C 0.38413(19) 0.2923(3) 0.66190(17) 0.0341(17) Uani 1 1 d . . . . .
H88 H 0.391316 0.331411 0.664839 0.041 Uiso 1 1 calc R U . . .
C89 C 0.45325(19) 0.2759(3) 0.65514(17) 0.0335(16) Uani 1 1 d . . . . .
C90 C 0.4874(2) 0.2369(3) 0.6639(2) 0.0430(19) Uani 1 1 d . . . . .
C91 C 0.49333(17) 0.4870(3) 0.64870(16) 0.0222(14) Uani 1 1 d . . . . .
C92 C 0.47171(18) 0.5061(3) 0.68380(16) 0.0256(15) Uani 1 1 d . . . . .
C93 C 0.42968(19) 0.4828(3) 0.73547(16) 0.0319(16) Uani 1 1 d . . . . .
H93 H 0.444722 0.510396 0.749363 0.038 Uiso 1 1 calc R U . . .
C94 C 0.4238(2) 0.4338(3) 0.76139(18) 0.0396(18) Uani 1 1 d . . . . .
H94A H 0.448341 0.416665 0.767101 0.048 Uiso 1 1 calc R U . . .
H94B H 0.407544 0.406303 0.749367 0.048 Uiso 1 1 calc R U . . .
C95 C 0.4048(2) 0.4541(3) 0.79722(18) 0.0449(19) Uani 1 1 d . . . . .
H95A H 0.400445 0.422856 0.813814 0.054 Uiso 1 1 calc R U . . .
H95B H 0.421911 0.479877 0.809842 0.054 Uiso 1 1 calc R U . . .
C96 C 0.3671(3) 0.4824(4) 0.78903(19) 0.060(3) Uani 1 1 d . . . . .
H96A H 0.356457 0.496885 0.812165 0.072 Uiso 1 1 calc R U . . .
H96B H 0.349083 0.455398 0.779088 0.072 Uiso 1 1 calc R U . . .
C97 C 0.3717(3) 0.5297(4) 0.7610(2) 0.058(2) Uani 1 1 d . . . . .
H97A H 0.346507 0.544808 0.755114 0.069 Uiso 1 1 calc R U . . .
H97B H 0.386843 0.559070 0.772330 0.069 Uiso 1 1 calc R U . . .
C98 C 0.3911(2) 0.5106(3) 0.72507(18) 0.0384(18) Uani 1 1 d . . . . .
H98 H 0.396848 0.543541 0.709997 0.046 Uiso 1 1 calc R U . . .
C99 C 0.3651(2) 0.4711(3) 0.66682(18) 0.0343(16) Uani 1 1 d . . . . .
C100 C 0.3288(2) 0.4449(4) 0.6492(2) 0.053(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 Na1 3.972(3) . ?
Gd1 O2 2.505(4) . ?
Gd1 O3 2.480(4) . ?
Gd1 O16 2.391(4) 5_666 ?
Gd1 O17 2.471(4) 5_666 ?
Gd1 O30 2.525(4) . ?
Gd1 O31 2.357(4) . ?
Gd1 O56 2.469(4) . ?
Gd1 O57 2.418(4) . ?
Gd1 O61 2.442(4) . ?
Gd2 O6 2.385(4) . ?
Gd2 O8 2.392(4) . ?
Gd2 O9 2.416(4) . ?
Gd2 O22 2.385(4) 5_666 ?
Gd2 O23 2.421(4) 5_666 ?
Gd2 O34 2.409(4) . ?
Gd2 O35 2.405(5) . ?
Gd2 O37 2.291(4) . ?
Gd3 Na1 3.851(3) 5_666 ?
Gd3 O12 2.378(5) . ?
Gd3 O14 2.384(5) . ?
Gd3 O15 2.420(5) . ?
Gd3 O28 2.430(4) 5_666 ?
Gd3 O29 2.459(4) 5_666 ?
Gd3 O40 2.501(4) . ?
Gd3 O42 2.404(5) . ?
Gd3 O43 2.263(4) . ?
Gd4 Na2 3.718(3) 5_666 ?
Gd4 O4 2.376(4) 5_666 ?
Gd4 O5 2.453(4) 5_666 ?
Gd4 O18 2.370(4) . ?
Gd4 O20 2.390(4) . ?
Gd4 O21 2.480(5) . ?
Gd4 O46 2.379(4) . ?
Gd4 O47 2.395(4) . ?
Gd4 O49 2.318(4) . ?
Gd5 O10 2.380(4) 5_666 ?
Gd5 O11 2.461(4) 5_666 ?
Gd5 O24 2.333(4) . ?
Gd5 O26 2.402(4) . ?
Gd5 O27 2.422(4) . ?
Gd5 O52 2.382(4) . ?
Gd5 O53 2.427(5) . ?
Gd5 O55 2.286(4) . ?
Gd6 O32 2.410(4) . ?
Gd6 O33 2.433(4) . ?
Gd6 O38 2.439(4) . ?
Gd6 O39 2.484(4) . ?
Gd6 O45 2.355(4) . ?
Gd6 O50 2.570(4) . ?
Gd6 O51 2.389(4) . ?
Gd6 O58 2.492(4) . ?
Gd6 O59 2.401(4) . ?
Na1 Na2 3.425(4) . ?
Na1 O11 2.509(5) 5_666 ?
Na1 O17 2.737(5) 5_666 ?
Na1 O29 2.390(5) . ?
Na1 O44 2.457(5) 5_666 ?
Na1 O56 2.422(5) . ?
Na1 O62 2.296(6) . ?
Na1 C20 3.103(7) 5_666 ?
Na1 C71 3.040(7) 5_666 ?
Na2 O5 2.544(6) . ?
Na2 O17 2.973(5) 5_666 ?
Na2 O44 2.446(6) 5_666 ?
Na2 O49 2.685(5) 5_666 ?
Na2 O50 2.804(5) 5_666 ?
Na2 O62 2.349(6) . ?
Na2 O63 2.427(7) . ?
Na2 C81 3.049(7) 5_666 ?
O1 C1 1.242(8) . ?
O2 C1 1.259(7) . ?
O3 C2 1.245(7) . ?
O4 C9 1.248(7) . ?
O5 C10 1.251(7) . ?
O6 C10 1.246(7) . ?
O7 C11 1.244(7) . ?
O8 C11 1.259(7) . ?
O9 C12 1.233(7) . ?
O10 C19 1.247(7) . ?
O11 C20 1.250(7) . ?
O12 C20 1.239(7) . ?
O13 C21 1.216(9) . ?
O14 C21 1.252(9) . ?
O15 C22 1.262(8) . ?
O16 C29 1.240(7) . ?
O17 C30 1.251(7) . ?
O18 C30 1.248(7) . ?
O19 C31 1.211(8) . ?
O20 C31 1.262(8) . ?
O21 C32 1.251(8) . ?
O22 C39 1.236(7) . ?
O23 C40 1.236(7) . ?
O24 C40 1.257(7) . ?
O25 C41 1.229(7) . ?
O26 C41 1.257(8) . ?
O27 C42 1.245(7) . ?
O28 C49 1.253(7) . ?
O29 C50 1.250(7) . ?
O30 C50 1.231(7) . ?
O31 C51 1.234(7) . ?
O32 C51 1.267(7) . ?
O33 C52 1.226(7) . ?
O34 C59 1.245(7) . ?
O35 C60 1.268(7) . ?
O36 C60 1.215(8) . ?
O37 C61 1.258(7) . ?
O38 C61 1.230(7) . ?
O39 C62 1.240(7) . ?
O40 C69 1.241(8) . ?
O41 C70 1.217(8) . ?
O42 C70 1.274(8) . ?
O43 C71 1.275(7) . ?
O44 C71 1.210(7) . ?
O45 C72 1.239(6) . ?
O46 C79 1.253(7) . ?
O47 C80 1.278(7) . ?
O48 C80 1.228(7) . ?
O49 C81 1.250(7) . ?
O50 C81 1.247(7) . ?
O51 C82 1.235(7) . ?
O52 C89 1.241(8) . ?
O53 C90 1.256(8) . ?
O54 C90 1.217(8) . ?
O55 C91 1.253(7) . ?
O56 C91 1.241(7) . ?
O57 C92 1.241(7) . ?
O58 C99 1.234(7) . ?
O59 C100 1.265(8) . ?
O60 C100 1.234(9) . ?
O61 H61A 0.9582 . ?
O61 H61B 0.9614 . ?
O62 H62A 0.9700 . ?
O62 H62B 0.9700 . ?
O63 H63A 0.9462 . ?
O63 H63B 0.9367 . ?
O64 H64A 0.8505 . ?
O64 H64B 0.8498 . ?
N1 H1 0.8600 . ?
N1 C2 1.323(8) . ?
N1 C3 1.462(8) . ?
N2 H2 0.8600 . ?
N2 C8 1.454(8) . ?
N2 C9 1.307(8) . ?
N3 H3 0.8600 . ?
N3 C12 1.315(7) . ?
N3 C13 1.477(8) . ?
N4 H4 0.8600 . ?
N4 C18 1.463(8) . ?
N4 C19 1.317(7) . ?
N5 H5 0.8600 . ?
N5 C22 1.310(9) . ?
N5 C23 1.467(8) . ?
N6 H6 0.8600 . ?
N6 C28 1.475(8) . ?
N6 C29 1.324(8) . ?
N7 H7 1.00(7) . ?
N7 C32 1.340(10) . ?
N7 C33 1.473(10) . ?
N8 H8 0.8600 . ?
N8 C38 1.444(9) . ?
N8 C39 1.305(8) . ?
N9 H9 0.8600 . ?
N9 C42 1.313(8) . ?
N9 C43 1.463(8) . ?
N11 H11 0.8600 . ?
N11 C52 1.330(8) . ?
N11 C53 1.471(8) . ?
N12 H12 0.8600 . ?
N12 C58 1.465(9) . ?
N12 C59 1.318(8) . ?
N13 H13 0.8600 . ?
N13 C62 1.311(8) . ?
N13 C63 1.463(8) . ?
N14 H14 0.8600 . ?
N14 C68 1.477(8) . ?
N14 C69 1.321(8) . ?
N15 H15 0.69(7) . ?
N15 C72 1.316(8) . ?
N15 C73 1.473(8) . ?
N16 H16 0.8600 . ?
N16 C78 1.479(8) . ?
N16 C79 1.317(8) . ?
N17 H17 0.8600 . ?
N17 C82 1.307(8) . ?
N17 C83 1.473(7) . ?
N18 H18 0.8600 . ?
N18 C88 1.473(8) . ?
N18 C89 1.311(8) . ?
N19 H19 0.8600 . ?
N19 C92 1.319(8) . ?
N19 C93 1.449(8) . ?
N20 H20 0.8600 . ?
N20 C98 1.450(9) . ?
N20 C99 1.319(8) . ?
N62 H62 0.8600 . ?
N62 C48 1.460(8) . ?
N62 C49 1.304(7) . ?
C1 C2 1.529(9) . ?
C3 H3A 0.9800 . ?
C3 C4 1.524(9) . ?
C3 C8 1.526(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.526(11) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.523(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.527(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.506(9) . ?
C8 H8A 0.9800 . ?
C9 C10 1.533(9) . ?
C11 C12 1.542(9) . ?
C13 H13A 0.9800 . ?
C13 C14 1.537(9) . ?
C13 C18 1.501(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.507(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.517(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.510(9) . ?
C18 H18A 0.9800 . ?
C19 C20 1.542(9) . ?
C21 C22 1.527(10) . ?
C23 H23 0.9800 . ?
C23 C24 1.523(9) . ?
C23 C28 1.518(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.516(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.523(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.519(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.511(9) . ?
C28 H28 0.9800 . ?
C29 C30 1.527(8) . ?
C31 C32 1.535(10) . ?
C33 H33 0.9800 . ?
C33 C34 1.534(11) . ?
C33 C38 1.498(11) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.507(15) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.484(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.504(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.532(10) . ?
C38 H38 0.9800 . ?
C39 C40 1.531(9) . ?
C41 C42 1.542(9) . ?
C43 H43 0.9800 . ?
C43 C44 1.531(9) . ?
C43 C48 1.518(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.524(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.512(11) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.550(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.515(9) . ?
C48 H48 0.9800 . ?
C49 C50 1.542(9) . ?
C51 C52 1.522(8) . ?
C53 H53 0.9800 . ?
C53 C54 1.511(9) . ?
C53 C58 1.522(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.508(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.527(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.500(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.514(9) . ?
C58 H58 0.9800 . ?
C59 C60 1.552(9) . ?
C61 C62 1.535(9) . ?
C63 H63 0.9800 . ?
C63 C101 1.520(9) . ?
C63 C68 1.542(9) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C101 C65 1.531(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 C66 1.517(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 C67 1.512(10) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C68 1.520(9) . ?
C68 H68 0.9800 . ?
C69 C70 1.555(9) . ?
C71 C72 1.545(8) . ?
C73 H73 0.9800 . ?
C73 C74 1.515(8) . ?
C73 C78 1.509(8) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 C75 1.525(9) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 C76 1.518(10) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 C77 1.500(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.522(8) . ?
C78 H78 0.9800 . ?
C79 C80 1.533(9) . ?
C81 C82 1.547(8) . ?
C83 H83 0.9800 . ?
C83 C84 1.498(10) . ?
C83 C88 1.537(9) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 C85 1.531(10) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 C86 1.510(11) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 C87 1.527(12) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 C88 1.528(9) . ?
C88 H88 0.9800 . ?
C89 C90 1.547(10) . ?
C91 C92 1.532(8) . ?
C93 H93 0.9800 . ?
C93 C94 1.515(8) . ?
C93 C98 1.542(9) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C94 C95 1.520(9) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.507(10) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.525(11) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.524(9) . ?
C98 H98 0.9800 . ?
C99 C100 1.545(11) . ?

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
O2 Gd1 Na1 155.47(12) . . ?
O2 Gd1 O30 129.60(14) . . ?
O3 Gd1 Na1 117.98(10) . . ?
O3 Gd1 O2 64.58(14) . . ?
O3 Gd1 O30 139.34(15) . . ?
O16 Gd1 Na1 84.09(11) 5_666 . ?
O16 Gd1 O2 117.28(15) 5_666 . ?
O16 Gd1 O3 68.98(15) 5_666 . ?
O16 Gd1 O17 65.96(14) 5_666 5_666 ?
O16 Gd1 O30 71.55(15) 5_666 . ?
O16 Gd1 O56 116.03(14) 5_666 . ?
O16 Gd1 O57 144.26(15) 5_666 . ?
O16 Gd1 O61 71.45(16) 5_666 . ?
O17 Gd1 Na1 42.85(11) 5_666 . ?
O17 Gd1 O2 132.37(15) 5_666 . ?
O17 Gd1 O3 75.15(14) 5_666 . ?
O17 Gd1 O30 97.46(14) 5_666 . ?
O30 Gd1 Na1 66.27(10) . . ?
O31 Gd1 Na1 84.02(11) . . ?
O31 Gd1 O2 72.46(15) . . ?
O31 Gd1 O3 78.23(15) . . ?
O31 Gd1 O16 134.17(15) . 5_666 ?
O31 Gd1 O17 75.47(14) . 5_666 ?
O31 Gd1 O30 139.59(15) . . ?
O31 Gd1 O56 73.01(15) . . ?
O31 Gd1 O57 81.49(15) . . ?
O31 Gd1 O61 139.78(16) . . ?
O56 Gd1 Na1 35.29(10) . . ?
O56 Gd1 O2 126.63(14) . . ?
O56 Gd1 O3 141.78(14) . . ?
O56 Gd1 O17 73.68(14) . 5_666 ?
O56 Gd1 O30 66.90(14) . . ?
O57 Gd1 Na1 100.54(11) . . ?
O57 Gd1 O2 69.72(15) . . ?
O57 Gd1 O3 133.68(15) . . ?
O57 Gd1 O17 137.83(15) . 5_666 ?
O57 Gd1 O30 77.99(15) . . ?
O57 Gd1 O56 65.95(14) . . ?
O57 Gd1 O61 81.03(17) . . ?
O61 Gd1 Na1 134.80(13) . . ?
O61 Gd1 O2 67.54(16) . . ?
O61 Gd1 O3 88.35(16) . . ?
O61 Gd1 O17 137.36(16) . 5_666 ?
O61 Gd1 O30 70.07(16) . . ?
O61 Gd1 O56 129.79(16) . . ?
O6 Gd2 O8 149.60(13) . . ?
O6 Gd2 O9 144.05(15) . . ?
O6 Gd2 O22 77.96(15) . 5_666 ?
O6 Gd2 O23 78.37(14) . 5_666 ?
O6 Gd2 O34 76.25(14) . . ?
O6 Gd2 O35 77.80(15) . . ?
O8 Gd2 O9 65.38(14) . . ?
O8 Gd2 O23 129.04(14) . 5_666 ?
O8 Gd2 O34 74.14(14) . . ?
O8 Gd2 O35 84.64(16) . . ?
O9 Gd2 O23 74.53(15) . 5_666 ?
O22 Gd2 O8 121.61(15) 5_666 . ?
O22 Gd2 O9 70.07(16) 5_666 . ?
O22 Gd2 O23 67.33(15) 5_666 5_666 ?
O22 Gd2 O34 138.64(15) 5_666 . ?
O22 Gd2 O35 75.88(15) 5_666 . ?
O34 Gd2 O9 139.49(15) . . ?
O34 Gd2 O23 135.89(14) . 5_666 ?
O35 Gd2 O9 108.82(17) . . ?
O35 Gd2 O23 139.43(15) . 5_666 ?
O35 Gd2 O34 67.46(15) . . ?
O37 Gd2 O6 100.49(15) . . ?
O37 Gd2 O8 79.30(16) . . ?
O37 Gd2 O9 93.87(16) . . ?
O37 Gd2 O22 140.03(15) . 5_666 ?
O37 Gd2 O23 73.20(15) . 5_666 ?
O37 Gd2 O34 76.71(15) . . ?
O37 Gd2 O35 143.55(15) . . ?
O12 Gd3 Na1 52.40(12) . 5_666 ?
O12 Gd3 O14 145.98(16) . . ?
O12 Gd3 O15 144.56(16) . . ?
O12 Gd3 O28 81.95(16) . 5_666 ?
O12 Gd3 O29 74.72(15) . 5_666 ?
O12 Gd3 O40 76.88(15) . . ?
O12 Gd3 O42 78.19(17) . . ?
O14 Gd3 Na1 129.76(17) . 5_666 ?
O14 Gd3 O15 66.12(17) . . ?
O14 Gd3 O28 127.63(19) . 5_666 ?
O14 Gd3 O29 129.50(17) . 5_666 ?
O14 Gd3 O40 69.58(17) . . ?
O14 Gd3 O42 92.6(2) . . ?
O15 Gd3 Na1 98.01(13) . 5_666 ?
O15 Gd3 O28 80.23(17) . 5_666 ?
O15 Gd3 O29 70.01(16) . 5_666 ?
O15 Gd3 O40 134.58(16) . . ?
O28 Gd3 Na1 92.32(11) 5_666 5_666 ?
O28 Gd3 O29 64.93(14) 5_666 5_666 ?
O28 Gd3 O40 137.88(15) 5_666 . ?
O29 Gd3 Na1 36.79(10) 5_666 5_666 ?
O29 Gd3 O40 139.31(15) 5_666 . ?
O40 Gd3 Na1 102.53(12) . 5_666 ?
O42 Gd3 Na1 130.41(13) . 5_666 ?
O42 Gd3 O15 125.40(18) . . ?
O42 Gd3 O28 74.98(15) . 5_666 ?
O42 Gd3 O29 133.92(15) . 5_666 ?
O42 Gd3 O40 65.32(15) . . ?
O43 Gd3 Na1 51.66(13) . 5_666 ?
O43 Gd3 O12 87.72(18) . . ?
O43 Gd3 O14 79.0(2) . . ?
O43 Gd3 O15 86.11(19) . . ?
O43 Gd3 O28 139.18(15) . 5_666 ?
O43 Gd3 O29 74.25(14) . 5_666 ?
O43 Gd3 O40 76.11(16) . . ?
O43 Gd3 O42 140.95(16) . . ?
O4 Gd4 Na2 99.24(12) 5_666 5_666 ?
O4 Gd4 O5 66.61(14) 5_666 5_666 ?
O4 Gd4 O20 120.28(17) 5_666 . ?
O4 Gd4 O21 72.18(16) 5_666 . ?
O4 Gd4 O46 141.18(15) 5_666 . ?
O4 Gd4 O47 78.90(14) 5_666 . ?
O5 Gd4 Na2 42.86(12) 5_666 5_666 ?
O5 Gd4 O21 75.45(15) 5_666 . ?
O18 Gd4 Na2 54.38(12) . 5_666 ?
O18 Gd4 O4 78.98(15) . 5_666 ?
O18 Gd4 O5 75.80(15) . 5_666 ?
O18 Gd4 O20 149.23(16) . . ?
O18 Gd4 O21 145.39(15) . . ?
O18 Gd4 O46 76.96(15) . . ?
O18 Gd4 O47 79.25(15) . . ?
O20 Gd4 Na2 133.81(13) . 5_666 ?
O20 Gd4 O5 132.36(15) . 5_666 ?
O20 Gd4 O21 64.87(16) . . ?
O20 Gd4 O47 81.41(16) . . ?
O21 Gd4 Na2 111.63(13) . 5_666 ?
O46 Gd4 Na2 90.95(12) . 5_666 ?
O46 Gd4 O5 133.77(15) . 5_666 ?
O46 Gd4 O20 73.53(16) . . ?
O46 Gd4 O21 137.59(15) . . ?
O46 Gd4 O47 67.03(15) . . ?
O47 Gd4 Na2 132.57(12) . 5_666 ?
O47 Gd4 O5 140.45(14) . 5_666 ?
O47 Gd4 O21 112.60(16) . . ?
O49 Gd4 Na2 45.93(11) . 5_666 ?
O49 Gd4 O4 137.75(15) . 5_666 ?
O49 Gd4 O5 71.15(14) . 5_666 ?
O49 Gd4 O18 91.80(15) . . ?
O49 Gd4 O20 87.91(16) . . ?
O49 Gd4 O21 96.76(16) . . ?
O49 Gd4 O46 73.16(15) . . ?
O49 Gd4 O47 140.18(15) . . ?
O10 Gd5 O11 67.07(14) 5_666 5_666 ?
O10 Gd5 O26 116.43(16) 5_666 . ?
O10 Gd5 O27 69.91(15) 5_666 . ?
O10 Gd5 O52 137.79(16) 5_666 . ?
O10 Gd5 O53 74.16(14) 5_666 . ?
O24 Gd5 O10 75.95(15) . 5_666 ?
O24 Gd5 O11 81.29(15) . 5_666 ?
O24 Gd5 O26 145.00(16) . . ?
O24 Gd5 O27 143.44(15) . . ?
O24 Gd5 O52 79.13(14) . . ?
O24 Gd5 O53 78.16(16) . . ?
O26 Gd5 O11 133.56(15) . 5_666 ?
O26 Gd5 O27 66.06(15) . . ?
O26 Gd5 O53 74.76(16) . . ?
O27 Gd5 O11 73.80(14) . 5_666 ?
O27 Gd5 O53 104.05(16) . . ?
O52 Gd5 O11 140.88(14) . 5_666 ?
O52 Gd5 O26 70.34(15) . . ?
O52 Gd5 O27 136.16(14) . . ?
O52 Gd5 O53 67.70(15) . . ?
O53 Gd5 O11 139.43(14) . 5_666 ?
O55 Gd5 O10 141.54(15) . 5_666 ?
O55 Gd5 O11 75.92(15) . 5_666 ?
O55 Gd5 O24 109.11(15) . . ?
O55 Gd5 O26 81.90(16) . . ?
O55 Gd5 O27 90.49(16) . . ?
O55 Gd5 O52 79.01(16) . . ?
O55 Gd5 O53 144.10(15) . . ?
O32 Gd6 O33 67.18(14) . . ?
O32 Gd6 O38 70.13(14) . . ?
O32 Gd6 O39 123.08(14) . . ?
O32 Gd6 O50 75.56(14) . . ?
O32 Gd6 O58 69.81(14) . . ?
O33 Gd6 O38 76.17(14) . . ?
O33 Gd6 O39 69.52(14) . . ?
O33 Gd6 O50 142.53(14) . . ?
O33 Gd6 O58 66.70(14) . . ?
O38 Gd6 O39 65.02(14) . . ?
O38 Gd6 O50 87.93(14) . . ?
O38 Gd6 O58 133.19(15) . . ?
O39 Gd6 O50 133.25(14) . . ?
O39 Gd6 O58 122.02(15) . . ?
O45 Gd6 O32 135.56(14) . . ?
O45 Gd6 O33 139.79(14) . . ?
O45 Gd6 O38 82.83(14) . . ?
O45 Gd6 O39 70.59(14) . . ?
O45 Gd6 O50 68.67(14) . . ?
O45 Gd6 O51 76.47(14) . . ?
O45 Gd6 O58 143.86(14) . . ?
O45 Gd6 O59 90.95(15) . . ?
O51 Gd6 O32 110.29(15) . . ?
O51 Gd6 O33 133.51(14) . . ?
O51 Gd6 O38 149.30(14) . . ?
O51 Gd6 O39 126.24(15) . . ?
O51 Gd6 O50 63.58(14) . . ?
O51 Gd6 O58 69.28(15) . . ?
O51 Gd6 O59 68.11(16) . . ?
O58 Gd6 O50 104.44(14) . . ?
O59 Gd6 O32 133.03(15) . . ?
O59 Gd6 O33 80.99(16) . . ?
O59 Gd6 O38 135.34(15) . . ?
O59 Gd6 O39 71.19(15) . . ?
O59 Gd6 O50 130.58(16) . . ?
O59 Gd6 O58 66.13(15) . . ?
Gd3 Na1 Gd1 102.04(6) 5_666 . ?
Na2 Na1 Gd1 88.77(8) . . ?
Na2 Na1 Gd3 122.72(9) . 5_666 ?
O11 Na1 Gd1 113.72(12) 5_666 . ?
O11 Na1 Gd3 79.76(11) 5_666 5_666 ?
O11 Na1 Na2 145.34(15) 5_666 . ?
O11 Na1 O17 151.56(16) 5_666 5_666 ?
O11 Na1 C20 22.73(14) 5_666 5_666 ?
O11 Na1 C71 120.36(18) 5_666 5_666 ?
O17 Na1 Gd1 37.87(9) 5_666 . ?
O17 Na1 Gd3 102.07(12) 5_666 5_666 ?
O17 Na1 Na2 56.38(11) 5_666 . ?
O17 Na1 C20 152.58(17) 5_666 5_666 ?
O17 Na1 C71 82.74(16) 5_666 5_666 ?
O29 Na1 Gd1 65.82(12) . . ?
O29 Na1 Gd3 38.06(11) . 5_666 ?
O29 Na1 Na2 129.65(16) . . ?
O29 Na1 O11 84.68(16) . 5_666 ?
O29 Na1 O17 80.37(16) . 5_666 ?
O29 Na1 O44 107.05(18) . 5_666 ?
O29 Na1 O56 81.48(16) . . ?
O29 Na1 C20 72.59(17) . 5_666 ?
O29 Na1 C71 86.12(18) . 5_666 ?
O44 Na1 Gd1 116.60(15) 5_666 . ?
O44 Na1 Gd3 80.94(13) 5_666 5_666 ?
O44 Na1 Na2 45.56(13) 5_666 . ?
O44 Na1 O11 128.73(18) 5_666 5_666 ?
O44 Na1 O17 79.07(16) 5_666 5_666 ?
O44 Na1 C20 112.87(18) 5_666 5_666 ?
O44 Na1 C71 22.35(16) 5_666 5_666 ?
O56 Na1 Gd1 36.08(11) . . ?
O56 Na1 Gd3 118.20(13) . 5_666 ?
O56 Na1 Na2 103.33(14) . . ?
O56 Na1 O11 84.23(16) . 5_666 ?
O56 Na1 O17 69.77(15) . 5_666 ?
O56 Na1 O44 145.9(2) . 5_666 ?
O56 Na1 C20 101.18(17) . 5_666 ?
O56 Na1 C71 151.31(19) . 5_666 ?
O62 Na1 Gd1 90.15(16) . . ?
O62 Na1 Gd3 161.75(15) . 5_666 ?
O62 Na1 Na2 43.09(15) . . ?
O62 Na1 O11 107.9(2) . 5_666 ?
O62 Na1 O17 79.23(19) . 5_666 ?
O62 Na1 O29 155.9(2) . . ?
O62 Na1 O44 81.47(18) . 5_666 ?
O62 Na1 O56 79.54(18) . . ?
O62 Na1 C20 125.7(2) . 5_666 ?
O62 Na1 C71 103.81(19) . 5_666 ?
C20 Na1 Gd1 122.08(12) 5_666 . ?
C20 Na1 Gd3 58.31(13) 5_666 5_666 ?
C20 Na1 Na2 149.00(15) 5_666 . ?
C71 Na1 Gd1 115.31(14) 5_666 . ?
C71 Na1 Gd3 58.76(13) 5_666 5_666 ?
C71 Na1 Na2 65.74(14) 5_666 . ?
C71 Na1 C20 99.59(18) 5_666 5_666 ?
Na1 Na2 Gd4 117.15(10) . 5_666 ?
O5 Na2 Gd4 41.00(11) . 5_666 ?
O5 Na2 Na1 128.36(16) . . ?
O5 Na2 O17 78.37(16) . 5_666 ?
O5 Na2 O49 64.12(15) . 5_666 ?
O5 Na2 O50 109.24(17) . 5_666 ?
O5 Na2 C81 87.35(18) . 5_666 ?
O17 Na2 Gd4 78.61(11) 5_666 5_666 ?
O17 Na2 Na1 50.05(11) 5_666 . ?
O17 Na2 C81 130.51(18) 5_666 5_666 ?
O44 Na2 Gd4 93.02(14) 5_666 5_666 ?
O44 Na2 Na1 45.82(13) 5_666 . ?
O44 Na2 O5 130.6(2) 5_666 . ?
O44 Na2 O17 74.67(16) 5_666 5_666 ?
O44 Na2 O49 91.45(17) 5_666 5_666 ?
O44 Na2 O50 73.81(16) 5_666 5_666 ?
O44 Na2 C81 80.08(18) 5_666 5_666 ?
O49 Na2 Gd4 38.34(10) 5_666 5_666 ?
O49 Na2 Na1 135.03(15) 5_666 . ?
O49 Na2 O17 115.10(16) 5_666 5_666 ?
O49 Na2 O50 48.11(14) 5_666 5_666 ?
O49 Na2 C81 24.13(15) 5_666 5_666 ?
O50 Na2 Gd4 84.79(12) 5_666 5_666 ?
O50 Na2 Na1 113.88(14) 5_666 . ?
O50 Na2 O17 143.32(17) 5_666 5_666 ?
O50 Na2 C81 24.15(15) 5_666 5_666 ?
O62 Na2 Gd4 152.21(18) . 5_666 ?
O62 Na2 Na1 41.91(14) . . ?
O62 Na2 O5 129.2(2) . . ?
O62 Na2 O17 73.62(17) . 5_666 ?
O62 Na2 O44 80.7(2) . 5_666 ?
O62 Na2 O49 166.4(2) . 5_666 ?
O62 Na2 O50 118.6(2) . 5_666 ?
O62 Na2 O63 76.85(19) . . ?
O62 Na2 C81 142.4(2) . 5_666 ?
O63 Na2 Gd4 120.62(16) . 5_666 ?
O63 Na2 Na1 118.72(17) . . ?
O63 Na2 O5 87.38(19) . . ?
O63 Na2 O17 126.3(2) . 5_666 ?
O63 Na2 O44 141.6(2) . 5_666 ?
O63 Na2 O49 103.62(19) . 5_666 ?
O63 Na2 O50 90.25(19) . 5_666 ?
O63 Na2 C81 99.6(2) . 5_666 ?
C81 Na2 Gd4 60.86(14) 5_666 5_666 ?
C81 Na2 Na1 125.66(16) 5_666 . ?
C1 O2 Gd1 120.2(4) . . ?
C2 O3 Gd1 117.9(4) . . ?
C9 O4 Gd4 118.4(4) . 5_666 ?
Gd4 O5 Na2 96.14(16) 5_666 . ?
C10 O5 Gd4 118.6(4) . 5_666 ?
C10 O5 Na2 135.2(4) . . ?
C10 O6 Gd2 135.3(4) . . ?
C11 O8 Gd2 123.0(4) . . ?
C12 O9 Gd2 121.1(4) . . ?
C19 O10 Gd5 116.3(4) . 5_666 ?
Gd5 O11 Na1 133.75(18) 5_666 5_666 ?
C20 O11 Gd5 117.7(4) . 5_666 ?
C20 O11 Na1 106.4(4) . 5_666 ?
C20 O12 Gd3 143.1(4) . . ?
C21 O14 Gd3 122.5(5) . . ?
C22 O15 Gd3 117.9(4) . . ?
C29 O16 Gd1 116.9(4) . 5_666 ?
Gd1 O17 Na1 99.27(15) 5_666 5_666 ?
Gd1 O17 Na2 144.62(18) 5_666 5_666 ?
Na1 O17 Na2 73.57(13) 5_666 5_666 ?
C30 O17 Gd1 117.0(4) . 5_666 ?
C30 O17 Na1 118.3(4) . 5_666 ?
C30 O17 Na2 95.9(3) . 5_666 ?
C30 O18 Gd4 146.3(4) . . ?
C31 O20 Gd4 124.8(4) . . ?
C32 O21 Gd4 119.0(5) . . ?
C39 O22 Gd2 114.8(4) . 5_666 ?
C40 O23 Gd2 119.2(4) . 5_666 ?
C40 O24 Gd5 132.3(4) . . ?
C41 O26 Gd5 121.1(4) . . ?
C42 O27 Gd5 117.1(4) . . ?
C49 O28 Gd3 119.7(4) . 5_666 ?
Na1 O29 Gd3 105.15(16) . 5_666 ?
C50 O29 Gd3 121.3(4) . 5_666 ?
C50 O29 Na1 125.6(4) . . ?
C50 O30 Gd1 127.5(4) . . ?
C51 O31 Gd1 143.2(4) . . ?
C51 O32 Gd6 119.3(4) . . ?
C52 O33 Gd6 114.5(4) . . ?
C59 O34 Gd2 118.0(4) . . ?
C60 O35 Gd2 121.4(4) . . ?
C61 O37 Gd2 147.9(4) . . ?
C61 O38 Gd6 117.1(4) . . ?
C62 O39 Gd6 114.2(4) . . ?
C69 O40 Gd3 116.7(4) . . ?
C70 O42 Gd3 122.9(4) . . ?
C71 O43 Gd3 153.9(5) . . ?
Na2 O44 Na1 88.62(18) 5_666 5_666 ?
C71 O44 Na1 107.1(4) . 5_666 ?
C71 O44 Na2 147.1(5) . 5_666 ?
C72 O45 Gd6 141.9(4) . . ?
C79 O46 Gd4 119.5(4) . . ?
C80 O47 Gd4 120.3(4) . . ?
Gd4 O49 Na2 95.73(15) . 5_666 ?
C81 O49 Gd4 152.5(4) . . ?
C81 O49 Na2 94.5(4) . 5_666 ?
Gd6 O50 Na2 134.44(18) . 5_666 ?
C81 O50 Gd6 112.4(4) . . ?
C81 O50 Na2 89.0(4) . 5_666 ?
C82 O51 Gd6 117.6(4) . . ?
C89 O52 Gd5 117.8(4) . . ?
C90 O53 Gd5 118.7(5) . . ?
C91 O55 Gd5 141.8(4) . . ?
Na1 O56 Gd1 108.63(17) . . ?
C91 O56 Gd1 120.3(4) . . ?
C91 O56 Na1 129.5(4) . . ?
C92 O57 Gd1 119.7(4) . . ?
C99 O58 Gd6 116.5(4) . . ?
C100 O59 Gd6 120.5(5) . . ?
Gd1 O61 H61A 113.5 . . ?
Gd1 O61 H61B 113.8 . . ?
H61A O61 H61B 100.1 . . ?
Na1 O62 Na2 95.0(2) . . ?
Na1 O62 H62A 112.7 . . ?
Na1 O62 H62B 112.7 . . ?
Na2 O62 H62A 112.7 . . ?
Na2 O62 H62B 112.7 . . ?
H62A O62 H62B 110.2 . . ?
Na2 O63 H63A 126.4 . . ?
Na2 O63 H63B 124.0 . . ?
H63A O63 H63B 106.3 . . ?
H64A O64 H64B 104.5 . . ?
C2 N1 H1 117.1 . . ?
C2 N1 C3 125.8(5) . . ?
C3 N1 H1 117.1 . . ?
C8 N2 H2 118.6 . . ?
C9 N2 H2 118.6 . . ?
C9 N2 C8 122.7(5) . . ?
C12 N3 H3 119.1 . . ?
C12 N3 C13 121.8(6) . . ?
C13 N3 H3 119.1 . . ?
C18 N4 H4 119.4 . . ?
C19 N4 H4 119.4 . . ?
C19 N4 C18 121.3(6) . . ?
C22 N5 H5 118.9 . . ?
C22 N5 C23 122.1(6) . . ?
C23 N5 H5 118.9 . . ?
C28 N6 H6 119.3 . . ?
C29 N6 H6 119.3 . . ?
C29 N6 C28 121.4(5) . . ?
C32 N7 H7 106(4) . . ?
C32 N7 C33 126.8(7) . . ?
C33 N7 H7 127(4) . . ?
C38 N8 H8 119.4 . . ?
C39 N8 H8 119.4 . . ?
C39 N8 C38 121.2(6) . . ?
C42 N9 H9 116.9 . . ?
C42 N9 C43 126.1(6) . . ?
C43 N9 H9 116.9 . . ?
C52 N11 H11 119.6 . . ?
C52 N11 C53 120.8(5) . . ?
C53 N11 H11 119.6 . . ?
C58 N12 H12 118.1 . . ?
C59 N12 H12 118.1 . . ?
C59 N12 C58 123.8(6) . . ?
C62 N13 H13 119.3 . . ?
C62 N13 C63 121.4(6) . . ?
C63 N13 H13 119.3 . . ?
C68 N14 H14 117.9 . . ?
C69 N14 H14 117.9 . . ?
C69 N14 C68 124.3(6) . . ?
C72 N15 H15 116(7) . . ?
C72 N15 C73 122.3(5) . . ?
C73 N15 H15 122(7) . . ?
C78 N16 H16 119.4 . . ?
C79 N16 H16 119.4 . . ?
C79 N16 C78 121.2(5) . . ?
C82 N17 H17 119.6 . . ?
C82 N17 C83 120.7(5) . . ?
C83 N17 H17 119.6 . . ?
C88 N18 H18 118.6 . . ?
C89 N18 H18 118.6 . . ?
C89 N18 C88 122.9(6) . . ?
C92 N19 H19 119.1 . . ?
C92 N19 C93 121.8(6) . . ?
C93 N19 H19 119.1 . . ?
C98 N20 H20 117.4 . . ?
C99 N20 H20 117.4 . . ?
C99 N20 C98 125.3(6) . . ?
C48 N62 H62 118.5 . . ?
C49 N62 H62 118.5 . . ?
C49 N62 C48 123.0(6) . . ?
O1 C1 O2 127.6(6) . . ?
O1 C1 C2 118.5(6) . . ?
O2 C1 C2 113.9(6) . . ?
O3 C2 N1 124.9(6) . . ?
O3 C2 C1 120.1(6) . . ?
N1 C2 C1 115.0(6) . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 C4 111.6(5) . . ?
N1 C3 C8 110.3(5) . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 C8 109.2(5) . . ?
C8 C3 H3A 108.5 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.2(6) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.2(6) . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.0(7) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 C6 110.7(7) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N2 C8 C3 111.1(5) . . ?
N2 C8 C7 111.3(6) . . ?
N2 C8 H8A 107.3 . . ?
C3 C8 H8A 107.3 . . ?
C7 C8 C3 112.3(6) . . ?
C7 C8 H8A 107.3 . . ?
O4 C9 N2 122.9(6) . . ?
O4 C9 C10 119.2(5) . . ?
N2 C9 C10 117.9(6) . . ?
O5 C10 C9 114.1(5) . . ?
O6 C10 O5 128.2(6) . . ?
O6 C10 C9 117.7(5) . . ?
O7 C11 O8 126.8(6) . . ?
O7 C11 C12 120.0(5) . . ?
O8 C11 C12 113.2(5) . . ?
O9 C12 N3 124.4(6) . . ?
O9 C12 C11 116.9(5) . . ?
N3 C12 C11 118.6(6) . . ?
N3 C13 H13A 108.0 . . ?
N3 C13 C14 111.1(6) . . ?
N3 C13 C18 111.5(6) . . ?
C14 C13 H13A 108.0 . . ?
C18 C13 H13A 108.0 . . ?
C18 C13 C14 110.0(6) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C13 112.2(7) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.6(7) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C15 C16 C17 109.8(6) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 C16 110.0(7) . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
N4 C18 C13 112.5(5) . . ?
N4 C18 C17 109.8(6) . . ?
N4 C18 H18A 106.7 . . ?
C13 C18 C17 114.0(6) . . ?
C13 C18 H18A 106.7 . . ?
C17 C18 H18A 106.7 . . ?
O10 C19 N4 123.5(6) . . ?
O10 C19 C20 119.3(5) . . ?
N4 C19 C20 117.2(6) . . ?
O11 C20 Na1 50.9(3) . 5_666 ?
O11 C20 C19 114.3(5) . . ?
O12 C20 Na1 76.1(4) . 5_666 ?
O12 C20 O11 126.8(6) . . ?
O12 C20 C19 118.9(6) . . ?
C19 C20 Na1 164.4(4) . 5_666 ?
O13 C21 O14 126.7(7) . . ?
O13 C21 C22 119.7(7) . . ?
O14 C21 C22 113.5(7) . . ?
O15 C22 N5 123.5(6) . . ?
O15 C22 C21 117.9(7) . . ?
N5 C22 C21 118.5(7) . . ?
N5 C23 H23 108.0 . . ?
N5 C23 C24 110.7(6) . . ?
N5 C23 C28 112.7(5) . . ?
C24 C23 H23 108.0 . . ?
C28 C23 H23 108.0 . . ?
C28 C23 C24 109.4(6) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.2(6) . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C24 C25 C26 111.1(7) . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C27 C26 C25 111.0(7) . . ?
C27 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C26 C27 H27A 109.6 . . ?
C26 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C28 C27 C26 110.3(6) . . ?
C28 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
N6 C28 C23 110.0(6) . . ?
N6 C28 C27 110.8(5) . . ?
N6 C28 H28 107.1 . . ?
C23 C28 H28 107.1 . . ?
C27 C28 C23 114.3(6) . . ?
C27 C28 H28 107.1 . . ?
O16 C29 N6 122.5(6) . . ?
O16 C29 C30 119.1(6) . . ?
N6 C29 C30 118.4(5) . . ?
O17 C30 C29 114.4(5) . . ?
O18 C30 O17 127.0(6) . . ?
O18 C30 C29 118.6(6) . . ?
O19 C31 O20 129.8(8) . . ?
O19 C31 C32 117.5(7) . . ?
O20 C31 C32 112.6(6) . . ?
O21 C32 N7 125.1(7) . . ?
O21 C32 C31 118.1(7) . . ?
N7 C32 C31 116.8(7) . . ?
N7 C33 H33 108.2 . . ?
N7 C33 C34 110.1(7) . . ?
N7 C33 C38 111.3(7) . . ?
C34 C33 H33 108.2 . . ?
C38 C33 H33 108.2 . . ?
C38 C33 C34 110.8(7) . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C35 C34 C33 113.2(9) . . ?
C35 C34 H34A 108.9 . . ?
C35 C34 H34B 108.9 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 113.0(9) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 C37 110.5(10) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
C36 C37 C38 109.9(9) . . ?
H37A C37 H37B 108.2 . . ?
C38 C37 H37A 109.7 . . ?
C38 C37 H37B 109.7 . . ?
N8 C38 C33 110.6(6) . . ?
N8 C38 C37 109.5(7) . . ?
N8 C38 H38 107.4 . . ?
C33 C38 C37 114.3(7) . . ?
C33 C38 H38 107.4 . . ?
C37 C38 H38 107.4 . . ?
O22 C39 N8 124.3(7) . . ?
O22 C39 C40 119.7(6) . . ?
N8 C39 C40 115.9(6) . . ?
O23 C40 O24 127.2(6) . . ?
O23 C40 C39 113.6(5) . . ?
O24 C40 C39 119.2(6) . . ?
O25 C41 O26 128.3(7) . . ?
O25 C41 C42 118.6(6) . . ?
O26 C41 C42 113.1(5) . . ?
O27 C42 N9 124.6(7) . . ?
O27 C42 C41 118.3(6) . . ?
N9 C42 C41 117.0(6) . . ?
N9 C43 H43 108.0 . . ?
N9 C43 C44 108.9(6) . . ?
N9 C43 C48 111.8(6) . . ?
C44 C43 H43 108.0 . . ?
C48 C43 H43 108.0 . . ?
C48 C43 C44 111.9(6) . . ?
C43 C44 H44A 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 C43 111.2(6) . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 111.0(7) . . ?
C46 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.0(7) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C48 C47 C46 109.9(6) . . ?
C48 C47 H47A 109.7 . . ?
C48 C47 H47B 109.7 . . ?
N62 C48 C43 110.6(5) . . ?
N62 C48 C47 110.7(6) . . ?
N62 C48 H48 108.2 . . ?
C43 C48 H48 108.2 . . ?
C47 C48 C43 110.8(6) . . ?
C47 C48 H48 108.2 . . ?
O28 C49 N62 123.7(6) . . ?
O28 C49 C50 118.4(5) . . ?
N62 C49 C50 117.9(6) . . ?
O29 C50 C49 112.7(5) . . ?
O30 C50 O29 129.0(6) . . ?
O30 C50 C49 118.4(5) . . ?
O31 C51 O32 127.2(6) . . ?
O31 C51 C52 118.9(6) . . ?
O32 C51 C52 113.9(6) . . ?
O33 C52 N11 122.7(6) . . ?
O33 C52 C51 120.8(6) . . ?
N11 C52 C51 116.3(5) . . ?
N11 C53 H53 107.1 . . ?
N11 C53 C54 110.3(6) . . ?
N11 C53 C58 112.6(5) . . ?
C54 C53 H53 107.1 . . ?
C54 C53 C58 112.4(6) . . ?
C58 C53 H53 107.1 . . ?
C53 C54 H54A 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C55 C54 C53 109.9(7) . . ?
C55 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C54 C55 C56 111.3(7) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.6(7) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 108.7 . . ?
C56 C57 H57B 108.7 . . ?
C56 C57 C58 114.3(7) . . ?
H57A C57 H57B 107.6 . . ?
C58 C57 H57A 108.7 . . ?
C58 C57 H57B 108.7 . . ?
N12 C58 C53 112.1(5) . . ?
N12 C58 C57 110.3(6) . . ?
N12 C58 H58 107.9 . . ?
C53 C58 H58 107.9 . . ?
C57 C58 C53 110.6(6) . . ?
C57 C58 H58 107.9 . . ?
O34 C59 N12 123.1(7) . . ?
O34 C59 C60 120.1(6) . . ?
N12 C59 C60 116.7(6) . . ?
O35 C60 C59 112.9(6) . . ?
O36 C60 O35 129.4(7) . . ?
O36 C60 C59 117.6(6) . . ?
O37 C61 C62 117.4(6) . . ?
O38 C61 O37 126.9(6) . . ?
O38 C61 C62 115.7(6) . . ?
O39 C62 N13 124.5(6) . . ?
O39 C62 C61 117.8(6) . . ?
N13 C62 C61 117.7(6) . . ?
N13 C63 H63 107.7 . . ?
N13 C63 C101 112.1(5) . . ?
N13 C63 C68 109.6(5) . . ?
C101 C63 H63 107.7 . . ?
C101 C63 C68 112.0(6) . . ?
C68 C63 H63 107.7 . . ?
C63 C101 H10A 109.8 . . ?
C63 C101 H10B 109.8 . . ?
C63 C101 C65 109.5(6) . . ?
H10A C101 H10B 108.2 . . ?
C65 C101 H10A 109.8 . . ?
C65 C101 H10B 109.8 . . ?
C101 C65 H65A 109.3 . . ?
C101 C65 H65B 109.3 . . ?
H65A C65 H65B 107.9 . . ?
C66 C65 C101 111.8(6) . . ?
C66 C65 H65A 109.3 . . ?
C66 C65 H65B 109.3 . . ?
C65 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C67 C66 C65 111.7(6) . . ?
C67 C66 H66A 109.3 . . ?
C67 C66 H66B 109.3 . . ?
C66 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C66 C67 C68 113.2(6) . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
N14 C68 C63 111.7(6) . . ?
N14 C68 C67 109.6(6) . . ?
N14 C68 H68 108.7 . . ?
C63 C68 H68 108.7 . . ?
C67 C68 C63 109.4(5) . . ?
C67 C68 H68 108.7 . . ?
O40 C69 N14 126.0(6) . . ?
O40 C69 C70 119.3(6) . . ?
N14 C69 C70 114.7(6) . . ?
O41 C70 O42 128.1(7) . . ?
O41 C70 C69 119.5(7) . . ?
O42 C70 C69 112.3(6) . . ?
O43 C71 Na1 77.1(4) . 5_666 ?
O43 C71 C72 113.9(6) . . ?
O44 C71 Na1 50.6(3) . 5_666 ?
O44 C71 O43 127.0(6) . . ?
O44 C71 C72 119.0(6) . . ?
C72 C71 Na1 167.4(4) . 5_666 ?
O45 C72 N15 122.1(5) . . ?
O45 C72 C71 120.8(5) . . ?
N15 C72 C71 117.1(5) . . ?
N15 C73 H73 106.9 . . ?
N15 C73 C74 111.0(5) . . ?
N15 C73 C78 111.2(5) . . ?
C74 C73 H73 106.9 . . ?
C78 C73 H73 106.9 . . ?
C78 C73 C74 113.6(5) . . ?
C73 C74 H74A 109.9 . . ?
C73 C74 H74B 109.9 . . ?
C73 C74 C75 109.0(5) . . ?
H74A C74 H74B 108.3 . . ?
C75 C74 H74A 109.9 . . ?
C75 C74 H74B 109.9 . . ?
C74 C75 H75A 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
C76 C75 C74 112.7(6) . . ?
C76 C75 H75A 109.1 . . ?
C76 C75 H75B 109.1 . . ?
C75 C76 H76A 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C77 C76 C75 111.9(6) . . ?
C77 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
C76 C77 H77A 108.8 . . ?
C76 C77 H77B 108.8 . . ?
C76 C77 C78 113.9(6) . . ?
H77A C77 H77B 107.7 . . ?
C78 C77 H77A 108.8 . . ?
C78 C77 H77B 108.8 . . ?
N16 C78 C73 111.9(5) . . ?
N16 C78 C77 111.1(5) . . ?
N16 C78 H78 107.9 . . ?
C73 C78 C77 109.8(5) . . ?
C73 C78 H78 107.9 . . ?
C77 C78 H78 107.9 . . ?
O46 C79 N16 122.2(6) . . ?
O46 C79 C80 118.0(6) . . ?
N16 C79 C80 119.8(6) . . ?
O47 C80 C79 113.7(6) . . ?
O48 C80 O47 127.6(6) . . ?
O48 C80 C79 118.6(6) . . ?
O49 C81 Na2 61.4(3) . 5_666 ?
O49 C81 C82 118.7(6) . . ?
O50 C81 Na2 66.9(3) . 5_666 ?
O50 C81 O49 127.5(6) . . ?
O50 C81 C82 113.8(6) . . ?
C82 C81 Na2 169.7(4) . 5_666 ?
O51 C82 N17 122.3(6) . . ?
O51 C82 C81 117.3(6) . . ?
N17 C82 C81 120.4(6) . . ?
N17 C83 H83 107.3 . . ?
N17 C83 C84 112.0(5) . . ?
N17 C83 C88 110.6(5) . . ?
C84 C83 H83 107.3 . . ?
C84 C83 C88 112.1(6) . . ?
C88 C83 H83 107.3 . . ?
C83 C84 H84A 109.6 . . ?
C83 C84 H84B 109.6 . . ?
C83 C84 C85 110.2(7) . . ?
H84A C84 H84B 108.1 . . ?
C85 C84 H84A 109.6 . . ?
C85 C84 H84B 109.6 . . ?
C84 C85 H85A 109.6 . . ?
C84 C85 H85B 109.6 . . ?
H85A C85 H85B 108.1 . . ?
C86 C85 C84 110.3(6) . . ?
C86 C85 H85A 109.6 . . ?
C86 C85 H85B 109.6 . . ?
C85 C86 H86A 109.3 . . ?
C85 C86 H86B 109.3 . . ?
C85 C86 C87 111.7(7) . . ?
H86A C86 H86B 107.9 . . ?
C87 C86 H86A 109.3 . . ?
C87 C86 H86B 109.3 . . ?
C86 C87 H87A 109.1 . . ?
C86 C87 H87B 109.1 . . ?
C86 C87 C88 112.3(7) . . ?
H87A C87 H87B 107.9 . . ?
C88 C87 H87A 109.1 . . ?
C88 C87 H87B 109.1 . . ?
N18 C88 C83 110.2(5) . . ?
N18 C88 C87 110.4(6) . . ?
N18 C88 H88 108.8 . . ?
C83 C88 H88 108.8 . . ?
C87 C88 C83 109.6(6) . . ?
C87 C88 H88 108.8 . . ?
O52 C89 N18 124.5(7) . . ?
O52 C89 C90 119.1(6) . . ?
N18 C89 C90 116.3(6) . . ?
O53 C90 C89 114.7(6) . . ?
O54 C90 O53 127.5(7) . . ?
O54 C90 C89 117.6(6) . . ?
O55 C91 C92 117.4(5) . . ?
O56 C91 O55 127.6(6) . . ?
O56 C91 C92 115.0(6) . . ?
O57 C92 N19 123.2(6) . . ?
O57 C92 C91 119.1(5) . . ?
N19 C92 C91 117.7(6) . . ?
N19 C93 H93 107.0 . . ?
N19 C93 C94 112.7(6) . . ?
N19 C93 C98 111.4(5) . . ?
C94 C93 H93 107.0 . . ?
C94 C93 C98 111.6(6) . . ?
C98 C93 H93 107.0 . . ?
C93 C94 H94A 109.9 . . ?
C93 C94 H94B 109.9 . . ?
C93 C94 C95 108.8(6) . . ?
H94A C94 H94B 108.3 . . ?
C95 C94 H94A 109.9 . . ?
C95 C94 H94B 109.9 . . ?
C94 C95 H95A 109.4 . . ?
C94 C95 H95B 109.4 . . ?
H95A C95 H95B 108.0 . . ?
C96 C95 C94 111.0(6) . . ?
C96 C95 H95A 109.4 . . ?
C96 C95 H95B 109.4 . . ?
C95 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
C95 C96 C97 112.0(7) . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 H96A 109.2 . . ?
C97 C96 H96B 109.2 . . ?
C96 C97 H97A 109.2 . . ?
C96 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
C98 C97 C96 111.9(7) . . ?
C98 C97 H97A 109.2 . . ?
C98 C97 H97B 109.2 . . ?
N20 C98 C93 114.3(6) . . ?
N20 C98 C97 110.3(6) . . ?
N20 C98 H98 107.9 . . ?
C93 C98 H98 107.9 . . ?
C97 C98 C93 108.3(6) . . ?
C97 C98 H98 107.9 . . ?
O58 C99 N20 123.8(7) . . ?
O58 C99 C100 119.6(6) . . ?
N20 C99 C100 116.4(6) . . ?
O59 C100 C99 113.3(6) . . ?
O60 C100 O59 127.8(8) . . ?
O60 C100 C99 118.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O2 C1 O1 -166.6(6) . . . . ?
Gd1 O2 C1 C2 13.5(7) . . . . ?
Gd1 O3 C2 N1 165.8(5) . . . . ?
Gd1 O3 C2 C1 -15.3(7) . . . . ?
Gd1 O16 C29 N6 -158.3(5) 5_666 . . . ?
Gd1 O16 C29 C30 23.2(7) 5_666 . . . ?
Gd1 O17 C30 O18 164.1(5) 5_666 . . . ?
Gd1 O17 C30 C29 -16.4(7) 5_666 . . . ?
Gd1 O30 C50 O29 -4.1(10) . . . . ?
Gd1 O30 C50 C49 177.4(4) . . . . ?
Gd1 O31 C51 O32 -62.8(10) . . . . ?
Gd1 O31 C51 C52 115.4(7) . . . . ?
Gd1 O56 C91 O55 -178.7(5) . . . . ?
Gd1 O56 C91 C92 2.0(7) . . . . ?
Gd1 O57 C92 N19 -180.0(5) . . . . ?
Gd1 O57 C92 C91 1.5(7) . . . . ?
Gd2 O6 C10 O5 -69.9(10) . . . . ?
Gd2 O6 C10 C9 112.5(6) . . . . ?
Gd2 O8 C11 O7 -173.3(5) . . . . ?
Gd2 O8 C11 C12 7.2(8) . . . . ?
Gd2 O9 C12 N3 177.0(5) . . . . ?
Gd2 O9 C12 C11 -3.0(8) . . . . ?
Gd2 O22 C39 N8 -147.2(6) 5_666 . . . ?
Gd2 O22 C39 C40 27.7(7) 5_666 . . . ?
Gd2 O23 C40 O24 -178.2(5) 5_666 . . . ?
Gd2 O23 C40 C39 0.4(7) 5_666 . . . ?
Gd2 O34 C59 N12 173.5(5) . . . . ?
Gd2 O34 C59 C60 -3.0(7) . . . . ?
Gd2 O35 C60 O36 179.0(6) . . . . ?
Gd2 O35 C60 C59 1.0(7) . . . . ?
Gd2 O37 C61 O38 -88.9(10) . . . . ?
Gd2 O37 C61 C62 91.8(9) . . . . ?
Gd3 O12 C20 Na1 -76.5(6) . . . 5_666 ?
Gd3 O12 C20 O11 -80.4(9) . . . . ?
Gd3 O12 C20 C19 98.7(8) . . . . ?
Gd3 O14 C21 O13 176.2(7) . . . . ?
Gd3 O14 C21 C22 -6.9(9) . . . . ?
Gd3 O15 C22 N5 -163.4(5) . . . . ?
Gd3 O15 C22 C21 14.3(8) . . . . ?
Gd3 O28 C49 N62 -174.1(5) 5_666 . . . ?
Gd3 O28 C49 C50 6.8(8) 5_666 . . . ?
Gd3 O29 C50 O30 163.3(5) 5_666 . . . ?
Gd3 O29 C50 C49 -18.0(7) 5_666 . . . ?
Gd3 O40 C69 N14 166.4(5) . . . . ?
Gd3 O40 C69 C70 -14.2(8) . . . . ?
Gd3 O42 C70 O41 -163.6(7) . . . . ?
Gd3 O42 C70 C69 14.6(8) . . . . ?
Gd3 O43 C71 Na1 -71.7(9) . . . 5_666 ?
Gd3 O43 C71 O44 -80.3(12) . . . . ?
Gd3 O43 C71 C72 102.0(10) . . . . ?
Gd4 O4 C9 N2 -162.0(5) 5_666 . . . ?
Gd4 O4 C9 C10 15.6(7) 5_666 . . . ?
Gd4 O5 C10 O6 170.2(5) 5_666 . . . ?
Gd4 O5 C10 C9 -12.1(7) 5_666 . . . ?
Gd4 O18 C30 O17 -85.3(10) . . . . ?
Gd4 O18 C30 C29 95.2(8) . . . . ?
Gd4 O20 C31 O19 -173.4(8) . . . . ?
Gd4 O20 C31 C32 9.2(10) . . . . ?
Gd4 O21 C32 N7 179.1(6) . . . . ?
Gd4 O21 C32 C31 0.2(9) . . . . ?
Gd4 O46 C79 N16 169.0(4) . . . . ?
Gd4 O46 C79 C80 -9.1(7) . . . . ?
Gd4 O47 C80 O48 -171.8(6) . . . . ?
Gd4 O47 C80 C79 9.9(7) . . . . ?
Gd4 O49 C81 Na2 -111.5(8) . . . 5_666 ?
Gd4 O49 C81 O50 -122.5(8) . . . . ?
Gd4 O49 C81 C82 56.7(11) . . . . ?
Gd5 O10 C19 N4 -152.5(5) 5_666 . . . ?
Gd5 O10 C19 C20 24.6(7) 5_666 . . . ?
Gd5 O11 C20 Na1 165.7(4) 5_666 . . 5_666 ?
Gd5 O11 C20 O12 170.5(5) 5_666 . . . ?
Gd5 O11 C20 C19 -8.6(6) 5_666 . . . ?
Gd5 O24 C40 O23 -76.0(8) . . . . ?
Gd5 O24 C40 C39 105.4(6) . . . . ?
Gd5 O26 C41 O25 -166.8(6) . . . . ?
Gd5 O26 C41 C42 12.3(8) . . . . ?
Gd5 O27 C42 N9 157.1(6) . . . . ?
Gd5 O27 C42 C41 -19.4(8) . . . . ?
Gd5 O52 C89 N18 162.9(5) . . . . ?
Gd5 O52 C89 C90 -14.4(8) . . . . ?
Gd5 O53 C90 O54 -178.0(7) . . . . ?
Gd5 O53 C90 C89 6.9(8) . . . . ?
Gd5 O55 C91 O56 78.1(9) . . . . ?
Gd5 O55 C91 C92 -102.6(7) . . . . ?
Gd6 O32 C51 O31 174.8(5) . . . . ?
Gd6 O32 C51 C52 -3.5(6) . . . . ?
Gd6 O33 C52 N11 -151.0(5) . . . . ?
Gd6 O33 C52 C51 23.8(7) . . . . ?
Gd6 O38 C61 O37 155.5(5) . . . . ?
Gd6 O38 C61 C62 -25.1(6) . . . . ?
Gd6 O39 C62 N13 -157.1(5) . . . . ?
Gd6 O39 C62 C61 24.0(6) . . . . ?
Gd6 O45 C72 N15 -115.9(7) . . . . ?
Gd6 O45 C72 C71 64.3(9) . . . . ?
Gd6 O50 C81 Na2 138.6(3) . . . 5_666 ?
Gd6 O50 C81 O49 149.0(5) . . . . ?
Gd6 O50 C81 C82 -30.2(6) . . . . ?
Gd6 O51 C82 N17 -149.1(5) . . . . ?
Gd6 O51 C82 C81 29.4(7) . . . . ?
Gd6 O58 C99 N20 -177.2(5) . . . . ?
Gd6 O58 C99 C100 -1.8(8) . . . . ?
Gd6 O59 C100 O60 -158.4(8) . . . . ?
Gd6 O59 C100 C99 22.9(9) . . . . ?
Na1 O11 C20 O12 4.8(7) 5_666 . . . ?
Na1 O11 C20 C19 -174.3(4) 5_666 . . . ?
Na1 O17 C30 O18 -77.2(7) 5_666 . . . ?
Na1 O17 C30 C29 102.2(5) 5_666 . . . ?
Na1 O29 C50 O30 -52.5(9) . . . . ?
Na1 O29 C50 C49 126.2(5) . . . . ?
Na1 O44 C71 O43 10.9(8) 5_666 . . . ?
Na1 O44 C71 C72 -171.5(4) 5_666 . . . ?
Na1 O56 C91 O55 -14.9(9) . . . . ?
Na1 O56 C91 C92 165.7(4) . . . . ?
Na1 C71 C72 O45 -21(2) 5_666 . . . ?
Na1 C71 C72 N15 159.4(17) 5_666 . . . ?
Na2 O5 C10 O6 -53.5(9) . . . . ?
Na2 O5 C10 C9 124.2(5) . . . . ?
Na2 O17 C30 O18 -2.7(7) 5_666 . . . ?
Na2 O17 C30 C29 176.8(4) 5_666 . . . ?
Na2 O44 C71 Na1 -115.4(8) 5_666 . . 5_666 ?
Na2 O44 C71 O43 -104.5(9) 5_666 . . . ?
Na2 O44 C71 C72 73.1(10) 5_666 . . . ?
Na2 O49 C81 O50 -10.9(7) 5_666 . . . ?
Na2 O49 C81 C82 168.3(5) 5_666 . . . ?
Na2 O50 C81 O49 10.4(7) 5_666 . . . ?
Na2 O50 C81 C82 -168.8(4) 5_666 . . . ?
Na2 C81 C82 O51 -88(3) 5_666 . . . ?
Na2 C81 C82 N17 90(3) 5_666 . . . ?
O1 C1 C2 O3 -178.5(6) . . . . ?
O1 C1 C2 N1 0.5(9) . . . . ?
O2 C1 C2 O3 1.3(9) . . . . ?
O2 C1 C2 N1 -179.7(6) . . . . ?
O4 C9 C10 O5 -2.1(9) . . . . ?
O4 C9 C10 O6 175.9(6) . . . . ?
O7 C11 C12 O9 177.9(7) . . . . ?
O7 C11 C12 N3 -2.1(10) . . . . ?
O8 C11 C12 O9 -2.6(9) . . . . ?
O8 C11 C12 N3 177.4(6) . . . . ?
O10 C19 C20 Na1 -27.3(19) . . . 5_666 ?
O10 C19 C20 O11 -10.6(8) . . . . ?
O10 C19 C20 O12 170.2(6) . . . . ?
O13 C21 C22 O15 171.9(7) . . . . ?
O13 C21 C22 N5 -10.4(11) . . . . ?
O14 C21 C22 O15 -5.3(10) . . . . ?
O14 C21 C22 N5 172.5(7) . . . . ?
O16 C29 C30 O17 -4.2(8) . . . . ?
O16 C29 C30 O18 175.3(6) . . . . ?
O19 C31 C32 O21 176.5(8) . . . . ?
O19 C31 C32 N7 -2.6(12) . . . . ?
O20 C31 C32 O21 -5.8(11) . . . . ?
O20 C31 C32 N7 175.2(7) . . . . ?
O22 C39 C40 O23 -19.5(9) . . . . ?
O22 C39 C40 O24 159.3(6) . . . . ?
O25 C41 C42 O27 -175.5(7) . . . . ?
O25 C41 C42 N9 7.7(10) . . . . ?
O26 C41 C42 O27 5.2(9) . . . . ?
O26 C41 C42 N9 -171.5(6) . . . . ?
O28 C49 C50 O29 7.3(9) . . . . ?
O28 C49 C50 O30 -173.9(6) . . . . ?
O31 C51 C52 O33 167.2(6) . . . . ?
O31 C51 C52 N11 -17.8(8) . . . . ?
O32 C51 C52 O33 -14.4(8) . . . . ?
O32 C51 C52 N11 160.6(5) . . . . ?
O34 C59 C60 O35 1.4(9) . . . . ?
O34 C59 C60 O36 -176.8(6) . . . . ?
O37 C61 C62 O39 179.4(5) . . . . ?
O37 C61 C62 N13 0.4(8) . . . . ?
O38 C61 C62 O39 0.0(8) . . . . ?
O38 C61 C62 N13 -179.0(5) . . . . ?
O40 C69 C70 O41 179.1(7) . . . . ?
O40 C69 C70 O42 0.7(10) . . . . ?
O43 C71 C72 O45 -171.2(6) . . . . ?
O43 C71 C72 N15 9.0(8) . . . . ?
O44 C71 C72 O45 10.9(9) . . . . ?
O44 C71 C72 N15 -168.9(6) . . . . ?
O46 C79 C80 O47 -0.6(8) . . . . ?
O46 C79 C80 O48 -179.0(6) . . . . ?
O49 C81 C82 O51 -176.2(5) . . . . ?
O49 C81 C82 N17 2.3(9) . . . . ?
O50 C81 C82 O51 3.1(8) . . . . ?
O50 C81 C82 N17 -178.3(5) . . . . ?
O52 C89 C90 O53 5.0(10) . . . . ?
O52 C89 C90 O54 -170.7(7) . . . . ?
O55 C91 C92 O57 178.2(6) . . . . ?
O55 C91 C92 N19 -0.3(8) . . . . ?
O56 C91 C92 O57 -2.4(8) . . . . ?
O56 C91 C92 N19 179.1(5) . . . . ?
O58 C99 C100 O59 -13.6(11) . . . . ?
O58 C99 C100 O60 167.6(8) . . . . ?
N1 C3 C4 C5 -67.6(7) . . . . ?
N1 C3 C8 N2 -59.9(7) . . . . ?
N1 C3 C8 C7 65.5(7) . . . . ?
N2 C9 C10 O5 175.6(6) . . . . ?
N2 C9 C10 O6 -6.4(9) . . . . ?
N3 C13 C14 C15 -73.8(8) . . . . ?
N3 C13 C18 N4 -55.4(7) . . . . ?
N3 C13 C18 C17 70.5(7) . . . . ?
N4 C19 C20 Na1 150.0(13) . . . 5_666 ?
N4 C19 C20 O11 166.6(5) . . . . ?
N4 C19 C20 O12 -12.6(8) . . . . ?
N5 C23 C24 C25 -72.3(8) . . . . ?
N5 C23 C28 N6 -54.9(7) . . . . ?
N5 C23 C28 C27 70.4(7) . . . . ?
N6 C29 C30 O17 177.3(6) . . . . ?
N6 C29 C30 O18 -3.2(9) . . . . ?
N7 C33 C34 C35 -76.3(11) . . . . ?
N7 C33 C38 N8 -50.8(8) . . . . ?
N7 C33 C38 C37 73.2(9) . . . . ?
N8 C39 C40 O23 155.8(6) . . . . ?
N8 C39 C40 O24 -25.4(9) . . . . ?
N9 C43 C44 C45 -69.8(8) . . . . ?
N9 C43 C48 N62 -56.8(7) . . . . ?
N9 C43 C48 C47 66.4(7) . . . . ?
N11 C53 C54 C55 -176.3(7) . . . . ?
N11 C53 C58 N12 -54.6(7) . . . . ?
N11 C53 C58 C57 -178.1(6) . . . . ?
N12 C59 C60 O35 -175.4(6) . . . . ?
N12 C59 C60 O36 6.4(9) . . . . ?
N13 C63 C101 C65 -178.6(5) . . . . ?
N13 C63 C68 N14 -59.8(7) . . . . ?
N13 C63 C68 C67 178.6(5) . . . . ?
N14 C69 C70 O41 -1.4(10) . . . . ?
N14 C69 C70 O42 -179.8(6) . . . . ?
N15 C73 C74 C75 -176.9(6) . . . . ?
N15 C73 C78 N16 -57.4(7) . . . . ?
N15 C73 C78 C77 178.6(5) . . . . ?
N16 C79 C80 O47 -178.7(6) . . . . ?
N16 C79 C80 O48 2.9(9) . . . . ?
N17 C83 C84 C85 -176.5(6) . . . . ?
N17 C83 C88 N18 -59.5(7) . . . . ?
N17 C83 C88 C87 178.7(6) . . . . ?
N18 C89 C90 O53 -172.5(6) . . . . ?
N18 C89 C90 O54 11.9(11) . . . . ?
N19 C93 C94 C95 173.2(6) . . . . ?
N19 C93 C98 N20 62.5(7) . . . . ?
N19 C93 C98 C97 -174.1(6) . . . . ?
N20 C99 C100 O59 162.1(7) . . . . ?
N20 C99 C100 O60 -16.7(12) . . . . ?
N62 C49 C50 O29 -171.9(6) . . . . ?
N62 C49 C50 O30 6.9(9) . . . . ?
C2 N1 C3 C4 -140.2(7) . . . . ?
C2 N1 C3 C8 98.1(7) . . . . ?
C3 N1 C2 O3 -1.8(10) . . . . ?
C3 N1 C2 C1 179.2(5) . . . . ?
C3 C4 C5 C6 -53.7(9) . . . . ?
C4 C3 C8 N2 177.1(5) . . . . ?
C4 C3 C8 C7 -57.5(8) . . . . ?
C4 C5 C6 C7 52.8(9) . . . . ?
C5 C6 C7 C8 -54.7(9) . . . . ?
C6 C7 C8 N2 -176.6(6) . . . . ?
C6 C7 C8 C3 58.1(8) . . . . ?
C8 N2 C9 O4 -1.6(10) . . . . ?
C8 N2 C9 C10 -179.2(5) . . . . ?
C8 C3 C4 C5 54.7(7) . . . . ?
C9 N2 C8 C3 -70.6(8) . . . . ?
C9 N2 C8 C7 163.5(6) . . . . ?
C12 N3 C13 C14 -138.1(7) . . . . ?
C12 N3 C13 C18 98.7(8) . . . . ?
C13 N3 C12 O9 0.7(11) . . . . ?
C13 N3 C12 C11 -179.3(6) . . . . ?
C13 C14 C15 C16 -53.5(9) . . . . ?
C14 C13 C18 N4 -179.2(6) . . . . ?
C14 C13 C18 C17 -53.3(8) . . . . ?
C14 C15 C16 C17 56.7(9) . . . . ?
C15 C16 C17 C18 -57.3(9) . . . . ?
C16 C17 C18 N4 -175.0(6) . . . . ?
C16 C17 C18 C13 57.7(8) . . . . ?
C18 N4 C19 O10 4.4(10) . . . . ?
C18 N4 C19 C20 -172.8(5) . . . . ?
C18 C13 C14 C15 50.1(9) . . . . ?
C19 N4 C18 C13 -75.6(8) . . . . ?
C19 N4 C18 C17 156.3(6) . . . . ?
C22 N5 C23 C24 -120.6(7) . . . . ?
C22 N5 C23 C28 116.6(7) . . . . ?
C23 N5 C22 O15 -1.5(11) . . . . ?
C23 N5 C22 C21 -179.1(6) . . . . ?
C23 C24 C25 C26 -55.1(9) . . . . ?
C24 C23 C28 N6 -178.5(5) . . . . ?
C24 C23 C28 C27 -53.2(8) . . . . ?
C24 C25 C26 C27 55.7(9) . . . . ?
C25 C26 C27 C28 -55.4(9) . . . . ?
C26 C27 C28 N6 -179.6(6) . . . . ?
C26 C27 C28 C23 55.5(8) . . . . ?
C28 N6 C29 O16 3.5(10) . . . . ?
C28 N6 C29 C30 -178.0(6) . . . . ?
C28 C23 C24 C25 52.5(8) . . . . ?
C29 N6 C28 C23 -73.7(8) . . . . ?
C29 N6 C28 C27 159.0(6) . . . . ?
C32 N7 C33 C34 -141.8(9) . . . . ?
C32 N7 C33 C38 94.9(10) . . . . ?
C33 N7 C32 O21 -1.4(14) . . . . ?
C33 N7 C32 C31 177.6(7) . . . . ?
C33 C34 C35 C36 -52.3(14) . . . . ?
C34 C33 C38 N8 -173.6(7) . . . . ?
C34 C33 C38 C37 -49.6(10) . . . . ?
C34 C35 C36 C37 57.3(14) . . . . ?
C35 C36 C37 C38 -57.3(13) . . . . ?
C36 C37 C38 N8 180.0(8) . . . . ?
C36 C37 C38 C33 55.3(11) . . . . ?
C38 N8 C39 O22 0.0(11) . . . . ?
C38 N8 C39 C40 -175.1(6) . . . . ?
C38 C33 C34 C35 47.2(11) . . . . ?
C39 N8 C38 C33 -72.6(9) . . . . ?
C39 N8 C38 C37 160.7(7) . . . . ?
C42 N9 C43 C44 -141.8(7) . . . . ?
C42 N9 C43 C48 94.0(8) . . . . ?
C43 N9 C42 O27 -1.8(12) . . . . ?
C43 N9 C42 C41 174.7(6) . . . . ?
C43 C44 C45 C46 -54.5(10) . . . . ?
C44 C43 C48 N62 -179.2(5) . . . . ?
C44 C43 C48 C47 -56.1(8) . . . . ?
C44 C45 C46 C47 56.6(10) . . . . ?
C45 C46 C47 C48 -58.0(10) . . . . ?
C46 C47 C48 N62 -179.7(7) . . . . ?
C46 C47 C48 C43 57.2(9) . . . . ?
C48 N62 C49 O28 -2.6(10) . . . . ?
C48 N62 C49 C50 176.5(6) . . . . ?
C48 C43 C44 C45 54.2(9) . . . . ?
C49 N62 C48 C43 -80.7(8) . . . . ?
C49 N62 C48 C47 156.1(7) . . . . ?
C52 N11 C53 C54 162.0(6) . . . . ?
C52 N11 C53 C58 -71.6(8) . . . . ?
C53 N11 C52 O33 5.2(9) . . . . ?
C53 N11 C52 C51 -169.7(5) . . . . ?
C53 C54 C55 C56 -58.1(11) . . . . ?
C54 C53 C58 N12 70.7(7) . . . . ?
C54 C53 C58 C57 -52.8(8) . . . . ?
C54 C55 C56 C57 55.6(11) . . . . ?
C55 C56 C57 C58 -52.4(11) . . . . ?
C56 C57 C58 N12 -73.6(9) . . . . ?
C56 C57 C58 C53 50.9(10) . . . . ?
C58 N12 C59 O34 -8.6(10) . . . . ?
C58 N12 C59 C60 168.1(6) . . . . ?
C58 C53 C54 C55 57.2(9) . . . . ?
C59 N12 C58 C53 101.3(7) . . . . ?
C59 N12 C58 C57 -135.0(7) . . . . ?
C62 N13 C63 C101 157.5(6) . . . . ?
C62 N13 C63 C68 -77.5(7) . . . . ?
C63 N13 C62 O39 -3.6(10) . . . . ?
C63 N13 C62 C61 175.3(5) . . . . ?
C63 C101 C65 C66 -56.2(8) . . . . ?
C101 C63 C68 N14 65.2(7) . . . . ?
C101 C63 C68 C67 -56.4(7) . . . . ?
C101 C65 C66 C67 54.2(9) . . . . ?
C65 C66 C67 C68 -53.5(9) . . . . ?
C66 C67 C68 N14 -69.1(8) . . . . ?
C66 C67 C68 C63 53.7(8) . . . . ?
C68 N14 C69 O40 -8.9(11) . . . . ?
C68 N14 C69 C70 171.7(6) . . . . ?
C68 C63 C101 C65 57.8(7) . . . . ?
C69 N14 C68 C63 104.2(7) . . . . ?
C69 N14 C68 C67 -134.3(7) . . . . ?
C72 N15 C73 C74 165.7(6) . . . . ?
C72 N15 C73 C78 -66.8(8) . . . . ?
C73 N15 C72 O45 -0.6(10) . . . . ?
C73 N15 C72 C71 179.2(5) . . . . ?
C73 C74 C75 C76 -54.5(8) . . . . ?
C74 C73 C78 N16 68.6(6) . . . . ?
C74 C73 C78 C77 -55.3(7) . . . . ?
C74 C75 C76 C77 52.6(8) . . . . ?
C75 C76 C77 C78 -51.0(8) . . . . ?
C76 C77 C78 N16 -72.7(7) . . . . ?
C76 C77 C78 C73 51.7(8) . . . . ?
C78 N16 C79 O46 -1.9(9) . . . . ?
C78 N16 C79 C80 176.2(5) . . . . ?
C78 C73 C74 C75 56.9(7) . . . . ?
C79 N16 C78 C73 100.8(6) . . . . ?
C79 N16 C78 C77 -136.0(6) . . . . ?
C82 N17 C83 C84 164.5(6) . . . . ?
C82 N17 C83 C88 -69.7(8) . . . . ?
C83 N17 C82 O51 -2.8(9) . . . . ?
C83 N17 C82 C81 178.7(5) . . . . ?
C83 C84 C85 C86 -58.1(9) . . . . ?
C84 C83 C88 N18 66.1(7) . . . . ?
C84 C83 C88 C87 -55.6(8) . . . . ?
C84 C85 C86 C87 55.9(10) . . . . ?
C85 C86 C87 C88 -54.4(9) . . . . ?
C86 C87 C88 N18 -68.9(8) . . . . ?
C86 C87 C88 C83 52.7(8) . . . . ?
C88 N18 C89 O52 -3.7(10) . . . . ?
C88 N18 C89 C90 173.6(6) . . . . ?
C88 C83 C84 C85 58.6(8) . . . . ?
C89 N18 C88 C83 90.3(8) . . . . ?
C89 N18 C88 C87 -148.4(7) . . . . ?
C92 N19 C93 C94 -154.8(6) . . . . ?
C92 N19 C93 C98 79.0(8) . . . . ?
C93 N19 C92 O57 2.7(10) . . . . ?
C93 N19 C92 C91 -178.8(5) . . . . ?
C93 C94 C95 C96 57.9(8) . . . . ?
C94 C93 C98 N20 -64.3(7) . . . . ?
C94 C93 C98 C97 59.0(8) . . . . ?
C94 C95 C96 C97 -55.4(9) . . . . ?
C95 C96 C97 C98 54.5(10) . . . . ?
C96 C97 C98 N20 71.0(9) . . . . ?
C96 C97 C98 C93 -54.8(9) . . . . ?
C98 N20 C99 O58 12.0(11) . . . . ?
C98 N20 C99 C100 -163.5(7) . . . . ?
C98 C93 C94 C95 -60.7(7) . . . . ?
C99 N20 C98 C93 -87.9(8) . . . . ?
C99 N20 C98 C97 149.8(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 1476 electrons were 
found in a volume of 7592Å³ in 1 void per unit cell. 
This is consistent with the presence of 
37[H2O] per Asymmetric Unit 
which account for 1480 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.729 0.000 -0.304 3796.3 738.3 '74 H2O'
2 0.022 0.500 -0.293 3796.3 738.3 '74 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 1
_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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.744
_vrf_PLAT420_hbf231215gd_auto    
;
PROBLEM: D-H Bond Without Acceptor  O61      --H61A      .     Please Check  
RESPONSE: Free solvents acting as the acceptors have been squeezed
;
_vrf_PLAT910_hbf231215gd_auto    
;
PROBLEM: Missing FCF Reflection(s) Below Theta(Min)[Deg]=       3.26 Note  
                0  2  0,   2  0  0,   2  1  0,   2  2  0,   2  3  0,   4  0  0, 
                4  1  0,   4  2  0,   0  2  1,   1  1  1,   1  2  1,   1  3  1, 
                2  1  1,   2  2  1,   2  3  1,   3  1  1,   3  2  1,   3  3  1, 
                4  1  1,   4  2  1,   5  1  1,   0  0  2,   0  2  2,   1  0  2, 
                   (   35 More Missing: see the .ckf listing file)     
RESPONSE: This is caused by the parameter settings of the instrument 
;
_vrf_PLAT971_hbf231215gd_auto    
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Gd5             3.78 eA-3    
RESPONSE: This is due to the heavy atom effect of the Gd ion 
;
_vrf_PLAT972_hbf231215gd_auto    
;
PROBLEM: Check Calcd Resid. Dens.  0.66Ang From Gd5            -3.09 eA-3    
RESPONSE: This is due to the heavy atom effect of the Gd ion 
;
